/15H2O/14H2OBF3OH/water CONF14

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF14_orca
B	0.515395	1.682944	0.965383
F	-0.504598	2.655750	0.760740
F	1.587741	2.015833	0.109123
F	0.948072	1.805551	2.303142
O	0.030083	0.349672	0.753341
H	1.173424	2.667133	-2.229817
H	2.469115	-1.678148	-0.096278
O	0.075310	-0.954294	-1.612274
H	0.747079	-0.683365	-2.285484
O	-1.862647	2.146768	-1.910034
H	-1.573002	2.332295	-1.008143
H	0.332829	-1.832645	-1.264006
H	-2.143029	1.224311	-1.881028
O	0.670493	2.469790	-3.027039
H	-0.233628	2.299559	-2.694782
O	3.340766	-1.401987	0.207198
H	3.186988	-1.059813	1.112251
O	-2.709493	0.045278	1.109326
H	-3.129716	0.928959	1.102080
H	-1.746964	0.211287	1.050130
O	-2.469733	-3.629895	-0.316006
H	-2.622881	-2.777897	-0.769539
H	-1.511930	-3.751368	-0.379796
O	1.848643	-0.004401	-3.390040
H	2.628520	0.125441	-2.809969
H	1.419327	0.876579	-3.385433
O	-2.688504	-1.040590	-1.456739
H	-1.726342	-1.003961	-1.627076
H	-2.781776	-0.634185	-0.570603
O	0.474187	-3.348035	-0.320443
H	1.340105	-3.778768	-0.394535
H	0.448817	-2.958507	0.588391
O	-2.508135	-2.526279	2.257414
H	-2.718272	-1.606108	2.023726
H	-2.549691	-2.989352	1.395623
O	2.805473	-0.590383	2.827642
H	2.360376	0.262617	2.747757
H	2.076487	-1.215778	2.936903
O	0.217584	-2.110215	2.062855
H	-0.727051	-2.299387	2.255758
H	0.201563	-1.213071	1.675051
O	3.884510	0.546527	-1.586544
H	3.439066	1.317918	-1.222093
H	3.725713	-0.154513	-0.913661
O	-3.782371	2.604899	0.920725
H	-3.760344	2.665013	-0.040588
H	0.085610	0.004918	-0.168107
H	-3.001717	3.099483	1.196155

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.412063
B1	F4	1.411326
B1	O5	1.434609
B1	F2	1.424295
O5	H47	0.985396
H6	O14	0.963040
H7	O16	0.963399
O8	H9	0.988882
O8	H12	0.979340
O10	H11	0.965257
O10	H13	0.964563
O14	H15	0.978166
O16	H17	0.979720
O18	H20	0.978532
O18	H19	0.978536
O21	H22	0.977265
O21	H23	0.967580
O24	H26	0.980030
O24	H25	0.980586
O27	H28	0.977810
O27	H29	0.979337
O30	H31	0.969966
O30	H32	0.989118
O33	H34	0.972359
O33	H35	0.979207
O36	H38	0.966684
O36	H37	0.965454
O39	H41	0.977505
O39	H40	0.982514
O42	H44	0.984604
O42	H43	0.962439
O45	H48	0.964311
O45	H46	0.963443

Solvation input


CPCM Dielectric	-0.15226554Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89628992	Eh
Nuclear Repulsion	2101.53755381	Eh
Electronic Energy	-3569.43384373	Eh
One Electron Energy	-6241.38674264	Eh
Two Electron Energy	2671.95289891	Eh
Potential Energy	-2926.57503160	Eh
Kinetic Energy	1458.67874168	Eh
Virial Ratio	2.00631911

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.38849	6.10899	-0.27949
y	-19.02724	19.58891	0.56166
z	-9.68986	10.05110	0.36124
μ [Debye]			1.84008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89628992	Eh
Dispersion correction	-0.02437882	Eh
Final Single Point Energy	-1467.75158527	Eh
CPCM Dielectric	-0.15226554	Eh
Nuclear Repulsion	2101.53755381	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF14_orca
B	0.520916	1.686102	0.962494
F	-0.497339	2.660233	0.761759
F	1.587851	2.017335	0.099643
F	0.961387	1.810362	2.297272
O	0.032614	0.353270	0.754586
H	1.172695	2.669579	-2.231947
H	2.467771	-1.681984	-0.094305
O	0.075466	-0.953455	-1.609757
H	0.746008	-0.681196	-2.283542
O	-1.862980	2.148251	-1.908445
H	-1.574091	2.333574	-1.006335
H	0.335154	-1.831571	-1.262793
H	-2.142945	1.225606	-1.879701
O	0.669566	2.474173	-3.029019
H	-0.234345	2.303908	-2.696542
O	3.337645	-1.403370	0.208924
H	3.181631	-1.060860	1.112629
O	-2.710944	0.044273	1.106152
H	-3.130941	0.928026	1.100621
H	-1.748535	0.211125	1.048674
O	-2.470594	-3.633540	-0.318335
H	-2.624985	-2.781664	-0.771242
H	-1.512377	-3.753081	-0.381091
O	1.847721	-0.002169	-3.387542
H	2.626872	0.125552	-2.806575
H	1.420669	0.879800	-3.383750
O	-2.689014	-1.040188	-1.460699
H	-1.726533	-1.007266	-1.627745
H	-2.783233	-0.638979	-0.572441
O	0.477917	-3.348212	-0.320050
H	1.332095	-3.788981	-0.388539
H	0.450837	-2.960979	0.589156
O	-2.507432	-2.529443	2.255471
H	-2.718626	-1.609497	2.022148
H	-2.548551	-2.992406	1.393640
O	2.804101	-0.585608	2.823136
H	2.355373	0.264729	2.743267
H	2.078970	-1.211826	2.943364
O	0.217787	-2.110954	2.064455
H	-0.727327	-2.300647	2.255254
H	0.202268	-1.213422	1.678310
O	3.883945	0.546018	-1.584804
H	3.436554	1.315337	-1.219004
H	3.726149	-0.156459	-0.913606
O	-3.782892	2.604726	0.922715
H	-3.759987	2.667569	-0.038439
H	0.087078	0.007739	-0.166536
H	-3.001902	3.096026	1.199778

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.411587
B1	F4	1.411059
B1	O5	1.434610
B1	F2	1.423401
O5	H47	0.985304
H6	O14	0.962625
H7	O16	0.962421
O8	H9	0.988806
O8	H12	0.979239
O10	H11	0.965196
O10	H13	0.964614
O14	H15	0.978052
O16	H17	0.978946
O18	H20	0.978455
O18	H19	0.978492
O21	H22	0.977064
O21	H23	0.967682
O24	H26	0.979927
O24	H25	0.980261
O27	H28	0.977424
O27	H29	0.979208
O30	H31	0.963633
O30	H32	0.988604
O33	H34	0.972288
O33	H35	0.979172
O36	H38	0.965618
O36	H37	0.964784
O39	H41	0.977196
O39	H40	0.982664
O42	H44	0.984317
O42	H43	0.962195
O45	H48	0.963372
O45	H46	0.963479

Solvation input


CPCM Dielectric	-0.15199137Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89635329	Eh
Nuclear Repulsion	2101.35055551	Eh
Electronic Energy	-3569.24690880	Eh
One Electron Energy	-6241.01165766	Eh
Two Electron Energy	2671.76474886	Eh
Potential Energy	-2926.59611274	Eh
Kinetic Energy	1458.69975945	Eh
Virial Ratio	2.00630465

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.46014	6.15680	-0.30334
y	-19.08245	19.61078	0.52833
z	-9.63280	10.02283	0.39003
μ [Debye]			1.83869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89635329	Eh
Dispersion correction	-0.02436882	Eh
Final Single Point Energy	-1467.75175884	Eh
CPCM Dielectric	-0.15199137	Eh
Nuclear Repulsion	2101.35055551	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF14_orca
B	0.529641	1.692701	0.955538
F	-0.487184	2.668276	0.762020
F	1.587699	2.018985	0.080261
F	0.985371	1.820488	2.284933
O	0.036545	0.360098	0.756928
H	1.171245	2.676480	-2.235237
H	2.464300	-1.690329	-0.090284
O	0.075738	-0.952648	-1.605688
H	0.745003	-0.677578	-2.279549
O	-1.864027	2.150703	-1.905562
H	-1.575230	2.336879	-1.003679
H	0.339169	-1.830176	-1.260695
H	-2.141803	1.227327	-1.876261
O	0.667871	2.482349	-3.032181
H	-0.235593	2.311602	-2.699188
O	3.332520	-1.408204	0.212686
H	3.174027	-1.063084	1.114708
O	-2.713020	0.041597	1.101157
H	-3.134256	0.924775	1.097258
H	-1.751222	0.211364	1.046652
O	-2.470825	-3.641253	-0.321574
H	-2.627883	-2.791158	-0.775892
H	-1.512090	-3.757339	-0.383355
O	1.845874	0.001994	-3.383102
H	2.624887	0.129439	-2.802258
H	1.419562	0.884149	-3.381073
O	-2.689476	-1.043259	-1.465461
H	-1.727161	-1.008558	-1.631100
H	-2.785520	-0.640341	-0.578418
O	0.480537	-3.349602	-0.317860
H	1.321667	-3.808515	-0.380580
H	0.454072	-2.962412	0.590579
O	-2.506436	-2.535525	2.251846
H	-2.719564	-1.616011	2.019377
H	-2.547940	-2.998293	1.390030
O	2.802952	-0.577454	2.818996
H	2.350531	0.270117	2.733703
H	2.081598	-1.204481	2.951902
O	0.217263	-2.112580	2.068898
H	-0.728926	-2.302389	2.254626
H	0.204148	-1.214833	1.684325
O	3.882518	0.543688	-1.580013
H	3.432576	1.310755	-1.212860
H	3.724549	-0.160283	-0.910988
O	-3.782401	2.604067	0.927222
H	-3.759580	2.671730	-0.033634
H	0.089750	0.011393	-0.162928
H	-2.999988	3.090841	1.206458

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.411403
B1	F4	1.411138
B1	O5	1.434720
B1	F2	1.422367
O5	H47	0.985171
H6	O14	0.962389
H7	O16	0.961869
O8	H9	0.988771
O8	H12	0.979016
O10	H11	0.965121
O10	H13	0.964698
O14	H15	0.977899
O16	H17	0.978709
O18	H20	0.978186
O18	H19	0.978498
O21	H22	0.976593
O21	H23	0.967712
O24	H26	0.979767
O24	H25	0.980042
O27	H28	0.977083
O27	H29	0.978986
O30	H31	0.960226
O30	H32	0.987865
O33	H34	0.972096
O33	H35	0.979083
O36	H38	0.964976
O36	H37	0.964539
O39	H41	0.976738
O39	H40	0.982749
O42	H44	0.983933
O42	H43	0.962102
O45	H48	0.962856
O45	H46	0.963506

Solvation input


CPCM Dielectric	-0.15174746Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89633854	Eh
Nuclear Repulsion	2100.84301591	Eh
Electronic Energy	-3568.73935445	Eh
One Electron Energy	-6240.01375895	Eh
Two Electron Energy	2671.27440450	Eh
Potential Energy	-2926.61229217	Eh
Kinetic Energy	1458.71595363	Eh
Virial Ratio	2.00629347

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.57324	6.23468	-0.33856
y	-19.16090	19.66142	0.50053
z	-9.53625	9.95083	0.41459
μ [Debye]			1.86269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89633854	Eh
Dispersion correction	-0.02434957	Eh
Final Single Point Energy	-1467.75186297	Eh
CPCM Dielectric	-0.15174746	Eh
Nuclear Repulsion	2100.84301591	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF14_orca
B	0.546644	1.706615	0.938726
F	-0.468287	2.684906	0.759730
F	1.587288	2.020503	0.037230
F	1.035056	1.843338	2.256890
O	0.043187	0.374541	0.760882
H	1.167055	2.693723	-2.241456
H	2.456868	-1.709344	-0.080793
O	0.076844	-0.949949	-1.598452
H	0.743621	-0.669160	-2.272418
O	-1.867209	2.156608	-1.900082
H	-1.577196	2.344834	-0.999133
H	0.346712	-1.826865	-1.258558
H	-2.139709	1.231675	-1.869433
O	0.663188	2.500224	-3.038124
H	-0.238912	2.327021	-2.703689
O	3.322920	-1.419777	0.220559
H	3.161848	-1.068966	1.120135
O	-2.716721	0.036693	1.090786
H	-3.139611	0.919087	1.092018
H	-1.755982	0.211312	1.043556
O	-2.469608	-3.656248	-0.330151
H	-2.630398	-2.807622	-0.784541
H	-1.509539	-3.765129	-0.387117
O	1.841634	0.012866	-3.374997
H	2.620046	0.137339	-2.792815
H	1.418289	0.896084	-3.375949
O	-2.691009	-1.046263	-1.477618
H	-1.727643	-1.016415	-1.636366
H	-2.789614	-0.650841	-0.587690
O	0.483356	-3.350686	-0.313924
H	1.300286	-3.853239	-0.362581
H	0.455143	-2.969034	0.595707
O	-2.504846	-2.548021	2.243266
H	-2.722197	-1.629612	2.011788
H	-2.546019	-3.011074	1.381630
O	2.802656	-0.560768	2.812738
H	2.345377	0.282994	2.714342
H	2.086604	-1.188080	2.969558
O	0.215415	-2.115354	2.077640
H	-0.732581	-2.306496	2.253896
H	0.206248	-1.216710	1.697558
O	3.878119	0.538496	-1.568644
H	3.424346	1.301255	-1.197175
H	3.719282	-0.169664	-0.904884
O	-3.780550	2.602741	0.937159
H	-3.758702	2.679547	-0.023068
H	0.094186	0.017475	-0.155551
H	-2.994353	3.080802	1.220141

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.412148
B1	F4	1.412372
B1	F2	1.420978
B1	O5	1.435102
O5	H47	0.984859
H6	O14	0.962291
H7	O16	0.961617
O8	H9	0.988769
O8	H12	0.978437
O10	H11	0.965011
O10	H13	0.964726
O14	H15	0.977564
O16	H17	0.978902
O18	H20	0.977621
O18	H19	0.978497
O21	H22	0.975956
O21	H23	0.967901
O24	H26	0.979437
O24	H25	0.979977
O27	H28	0.976814
O27	H29	0.978802
O30	H31	0.960365
O30	H32	0.986855
O33	H34	0.971750
O33	H35	0.979045
O36	H38	0.964802
O36	H37	0.964738
O39	H41	0.975760
O39	H40	0.983005
O42	H44	0.983513
O42	H43	0.962133
O45	H48	0.962667
O45	H46	0.963542

Solvation input


CPCM Dielectric	-0.15122981Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89633369	Eh
Nuclear Repulsion	2099.71872120	Eh
Electronic Energy	-3567.61505489	Eh
One Electron Energy	-6237.82805205	Eh
Two Electron Energy	2670.21299716	Eh
Potential Energy	-2926.62057405	Eh
Kinetic Energy	1458.72424036	Eh
Virial Ratio	2.00628775

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.79163	6.39032	-0.40132
y	-19.34510	19.76005	0.41495
z	-9.29496	9.78508	0.49011
μ [Debye]			1.92482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89633369	Eh
Dispersion correction	-0.02431076	Eh
Final Single Point Energy	-1467.75201373	Eh
CPCM Dielectric	-0.15122981	Eh
Nuclear Repulsion	2099.7187212	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF14_orca
B	0.572974	1.725254	0.909333
F	-0.436867	2.710827	0.751517
F	1.589210	2.013935	-0.032294
F	1.112791	1.877073	2.209497
O	0.050431	0.395959	0.765405
H	1.157538	2.725276	-2.250514
H	2.446768	-1.743382	-0.063435
O	0.078878	-0.946431	-1.589465
H	0.741222	-0.655237	-2.263815
O	-1.874702	2.165119	-1.893380
H	-1.580867	2.360283	-0.995228
H	0.359015	-1.822260	-1.257870
H	-2.135834	1.236988	-1.857517
O	0.653534	2.529717	-3.046817
H	-0.246137	2.350507	-2.710123
O	3.309934	-1.439958	0.234159
H	3.146151	-1.077677	1.129678
O	-2.721581	0.027968	1.076701
H	-3.148739	0.908407	1.084770
H	-1.762778	0.211108	1.038560
O	-2.461384	-3.680720	-0.342702
H	-2.631296	-2.835932	-0.799054
H	-1.498669	-3.774342	-0.391917
O	1.834642	0.033728	-3.362989
H	2.612270	0.154913	-2.778709
H	1.413456	0.917500	-3.367591
O	-2.691054	-1.056392	-1.492304
H	-1.727337	-1.021946	-1.646278
H	-2.794086	-0.658697	-0.604286
O	0.481567	-3.353912	-0.305814
H	1.259528	-3.928425	-0.332239
H	0.457375	-2.972878	0.603374
O	-2.504809	-2.567712	2.228829
H	-2.727638	-1.650850	1.998382
H	-2.543981	-3.031224	1.367402
O	2.805050	-0.532630	2.806825
H	2.342648	0.306247	2.682399
H	2.095206	-1.158290	2.999001
O	0.209562	-2.120660	2.091590
H	-0.741225	-2.312824	2.252793
H	0.207860	-1.220571	1.718356
O	3.869276	0.528731	-1.548045
H	3.412713	1.286186	-1.168591
H	3.707345	-0.186651	-0.893005
O	-3.775346	2.599958	0.954523
H	-3.757857	2.690876	-0.004648
H	0.098924	0.023168	-0.144611
H	-2.982076	3.065025	1.240962

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.415180
B1	F4	1.415937
B1	F2	1.419873
B1	O5	1.435546
O5	H47	0.984608
H6	O14	0.962477
H7	O16	0.962125
O8	H9	0.989061
O8	H12	0.977501
O10	H11	0.964938
O10	H13	0.964833
O14	H15	0.977183
O16	H17	0.979810
O18	H20	0.976882
O18	H19	0.978622
O21	H22	0.975087
O21	H23	0.968508
O24	H26	0.979016
O24	H25	0.980191
O27	H28	0.976547
O27	H29	0.978444
O30	H31	0.967464
O30	H32	0.986101
O33	H34	0.971285
O33	H35	0.978997
O36	H38	0.965536
O36	H37	0.965925
O39	H41	0.974406
O39	H40	0.983315
O42	H44	0.983397
O42	H43	0.962379
O45	H48	0.963126
O45	H46	0.963629

Solvation input


CPCM Dielectric	-0.15090697Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89628629	Eh
Nuclear Repulsion	2098.04899838	Eh
Electronic Energy	-3565.94528468	Eh
One Electron Energy	-6234.58186393	Eh
Two Electron Energy	2668.63657925	Eh
Potential Energy	-2926.58517250	Eh
Kinetic Energy	1458.68888620	Eh
Virial Ratio	2.00631211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.13698	6.64380	-0.49318
y	-19.57173	19.89780	0.32607
z	-8.90220	9.49123	0.58903
μ [Debye]			2.12129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89628629	Eh
Dispersion correction	-0.02425689	Eh
Final Single Point Energy	-1467.75206333	Eh
CPCM Dielectric	-0.15090697	Eh
Nuclear Repulsion	2098.04899838	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF14_orca
B	0.567554	1.719293	0.912623
F	-0.440630	2.705887	0.746582
F	1.593287	2.008725	-0.016450
F	1.092390	1.867956	2.217211
O	0.046759	0.391146	0.761788
H	1.157422	2.721128	-2.248815
H	2.449199	-1.738418	-0.064521
O	0.078281	-0.948110	-1.592359
H	0.742173	-0.658893	-2.266066
O	-1.874719	2.163673	-1.895689
H	-1.580204	2.359206	-0.997806
H	0.354119	-1.824971	-1.259725
H	-2.136726	1.235974	-1.859263
O	0.653499	2.524486	-3.045116
H	-0.246315	2.345081	-2.708591
O	3.313808	-1.437524	0.232323
H	3.152712	-1.076584	1.128946
O	-2.719805	0.029826	1.080752
H	-3.146031	0.910665	1.087810
H	-1.760615	0.210688	1.039542
O	-2.459080	-3.675453	-0.340428
H	-2.627572	-2.829620	-0.796025
H	-1.496564	-3.770554	-0.389729
O	1.835199	0.031820	-3.365518
H	2.613146	0.153745	-2.781528
H	1.412959	0.915251	-3.368905
O	-2.690555	-1.055046	-1.488148
H	-1.726829	-1.020755	-1.643817
H	-2.792202	-0.657464	-0.599738
O	0.476180	-3.358827	-0.305001
H	1.270112	-3.899272	-0.342031
H	0.452217	-2.973956	0.603361
O	-2.506319	-2.563346	2.230839
H	-2.727627	-1.646201	1.999466
H	-2.544636	-3.027168	1.369443
O	2.806374	-0.537332	2.810757
H	2.347360	0.303610	2.689780
H	2.093298	-1.161330	2.991875
O	0.209040	-2.119705	2.088334
H	-0.740944	-2.311645	2.253054
H	0.205752	-1.219821	1.713926
O	3.869580	0.529243	-1.550386
H	3.415490	1.288539	-1.171567
H	3.707530	-0.185174	-0.893932
O	-3.774546	2.600413	0.952588
H	-3.758173	2.687596	-0.006757
H	0.098287	0.019512	-0.148468
H	-2.982048	3.068909	1.236190

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.413887
B1	F4	1.414038
B1	F2	1.420342
B1	O5	1.434557
O5	H47	0.984547
H6	O14	0.962653
H7	O16	0.962394
O8	H9	0.989080
O8	H12	0.977557
O10	H11	0.964969
O10	H13	0.964676
O14	H15	0.977292
O16	H17	0.979879
O18	H20	0.976962
O18	H19	0.978568
O21	H22	0.975393
O21	H23	0.968458
O24	H26	0.979157
O24	H25	0.980363
O27	H28	0.976820
O27	H29	0.978609
O30	H31	0.961135
O30	H32	0.986824
O33	H34	0.971425
O33	H35	0.979082
O36	H38	0.964704
O36	H37	0.965667
O39	H41	0.974671
O39	H40	0.983078
O42	H44	0.983658
O42	H43	0.962409
O45	H48	0.963313
O45	H46	0.963437

Solvation input


CPCM Dielectric	-0.15109320Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89643916	Eh
Nuclear Repulsion	2098.70088767	Eh
Electronic Energy	-3566.59732684	Eh
One Electron Energy	-6235.83285567	Eh
Two Electron Energy	2669.23552883	Eh
Potential Energy	-2926.60161585	Eh
Kinetic Energy	1458.70517669	Eh
Virial Ratio	2.00630097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.06037	6.60567	-0.45470
y	-19.48205	19.85481	0.37276
z	-8.96501	9.52918	0.56417
μ [Debye]			2.07120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89643916	Eh
Dispersion correction	-0.02427535	Eh
Final Single Point Energy	-1467.75213005	Eh
CPCM Dielectric	-0.1510932	Eh
Nuclear Repulsion	2098.70088767	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF14_orca
B	0.573673	1.718724	0.904718
F	-0.428615	2.711108	0.736172
F	1.601506	1.998064	-0.024868
F	1.100108	1.869377	2.207644
O	0.044957	0.394137	0.758420
H	1.151756	2.729992	-2.251652
H	2.448037	-1.747150	-0.057864
O	0.078709	-0.946923	-1.593413
H	0.741607	-0.655278	-2.267189
O	-1.878816	2.165573	-1.896138
H	-1.581747	2.364960	-0.999935
H	0.354987	-1.824003	-1.262963
H	-2.136866	1.236999	-1.856259
O	0.647978	2.530856	-3.047521
H	-0.251032	2.348928	-2.710235
O	3.312813	-1.443587	0.236067
H	3.153447	-1.079101	1.131618
O	-2.719408	0.028194	1.079745
H	-3.146062	0.908797	1.088977
H	-1.760409	0.209775	1.038409
O	-2.450503	-3.679470	-0.343552
H	-2.621914	-2.833853	-0.798534
H	-1.486805	-3.768751	-0.389078
O	1.833182	0.039681	-3.363755
H	2.610120	0.160183	-2.777848
H	1.410444	0.922904	-3.366485
O	-2.689698	-1.057737	-1.489413
H	-1.725744	-1.022905	-1.644439
H	-2.791663	-0.661515	-0.600372
O	0.469350	-3.359927	-0.301794
H	1.258782	-3.907556	-0.335997
H	0.446294	-2.975734	0.607254
O	-2.508917	-2.566520	2.226402
H	-2.730395	-1.649642	1.994008
H	-2.544101	-3.030957	1.365089
O	2.809379	-0.528914	2.811023
H	2.350773	0.311454	2.684949
H	2.096332	-1.150789	2.999362
O	0.205636	-2.120538	2.090581
H	-0.744859	-2.312624	2.252330
H	0.203813	-1.220510	1.717284
O	3.865846	0.525356	-1.544181
H	3.413115	1.283922	-1.162055
H	3.703080	-0.191534	-0.890239
O	-3.770806	2.599477	0.958260
H	-3.758590	2.688294	-0.000939
H	0.098891	0.017812	-0.149685
H	-2.976060	3.066115	1.238944

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.413719
B1	F4	1.413310
B1	F2	1.420498
B1	O5	1.433693
O5	H47	0.984471
H6	O14	0.962733
H7	O16	0.962488
O8	H9	0.989174
O8	H12	0.977137
O10	H11	0.964979
O10	H13	0.964588
O14	H15	0.977281
O16	H17	0.979928
O18	H20	0.976913
O18	H19	0.978560
O21	H22	0.975427
O21	H23	0.968895
O24	H26	0.979182
O24	H25	0.980531
O27	H28	0.976961
O27	H29	0.978664
O30	H31	0.961390
O30	H32	0.987170
O33	H34	0.971455
O33	H35	0.979183
O36	H38	0.964695
O36	H37	0.965625
O39	H41	0.974374
O39	H40	0.983108
O42	H44	0.983903
O42	H43	0.962501
O45	H48	0.963408
O45	H46	0.963380

Solvation input


CPCM Dielectric	-0.15116326Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89659756	Eh
Nuclear Repulsion	2098.95543650	Eh
Electronic Energy	-3566.85203406	Eh
One Electron Energy	-6236.35682609	Eh
Two Electron Energy	2669.50479203	Eh
Potential Energy	-2926.60697047	Eh
Kinetic Energy	1458.71037291	Eh
Virial Ratio	2.00629750

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.13495	6.67904	-0.45591
y	-19.47683	19.84734	0.37051
z	-8.86884	9.45884	0.59001
μ [Debye]			2.11633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89659756	Eh
Dispersion correction	-0.02427774	Eh
Final Single Point Energy	-1467.75216428	Eh
CPCM Dielectric	-0.15116326	Eh
Nuclear Repulsion	2098.9554365	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF14_orca
B	0.575172	1.707922	0.903280
F	-0.418162	2.708214	0.718493
F	1.619270	1.981843	-0.007169
F	1.078813	1.854934	2.212595
O	0.039380	0.389413	0.747485
H	1.141387	2.735130	-2.253645
H	2.450253	-1.748704	-0.051932
O	0.078622	-0.945631	-1.601701
H	0.741372	-0.653819	-2.275607
O	-1.884137	2.165926	-1.900913
H	-1.584208	2.367774	-1.006271
H	0.352419	-1.822322	-1.269696
H	-2.142342	1.237827	-1.858070
O	0.639432	2.530549	-3.049224
H	-0.260142	2.348639	-2.713041
O	3.316900	-1.448804	0.239056
H	3.161428	-1.081445	1.133494
O	-2.714427	0.028255	1.085470
H	-3.140184	0.909251	1.094848
H	-1.754781	0.207448	1.037376
O	-2.433430	-3.676568	-0.343174
H	-2.606226	-2.830363	-0.797285
H	-1.468804	-3.763057	-0.387077
O	1.831876	0.047689	-3.365621
H	2.607099	0.166561	-2.776841
H	1.406863	0.930219	-3.365157
O	-2.687030	-1.061084	-1.483158
H	-1.723589	-1.022688	-1.642115
H	-2.787405	-0.663497	-0.594410
O	0.453546	-3.357458	-0.298378
H	1.247512	-3.900882	-0.333832
H	0.434077	-2.971633	0.611092
O	-2.515491	-2.563930	2.223014
H	-2.733685	-1.646574	1.987949
H	-2.544683	-3.029207	1.361686
O	2.815929	-0.522766	2.814936
H	2.360378	0.318865	2.692725
H	2.100011	-1.141612	2.998996
O	0.200214	-2.119642	2.088991
H	-0.750165	-2.310256	2.252703
H	0.198580	-1.220467	1.713747
O	3.861906	0.518882	-1.540220
H	3.412391	1.278677	-1.156812
H	3.699580	-0.198240	-0.885806
O	-3.764394	2.598015	0.962071
H	-3.757190	2.682413	0.002556
H	0.097374	0.012842	-0.160248
H	-2.969713	3.068535	1.235736

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.412123
B1	F4	1.410522
B1	F2	1.421775
B1	O5	1.431716
O5	H47	0.984453
H6	O14	0.962683
H7	O16	0.962128
O8	H9	0.989212
O8	H12	0.976616
O10	H11	0.964927
O10	H13	0.964299
O14	H15	0.977417
O16	H17	0.979359
O18	H20	0.977417
O18	H19	0.978525
O21	H22	0.975776
O21	H23	0.969490
O24	H26	0.979538
O24	H25	0.980695
O27	H28	0.977221
O27	H29	0.978787
O30	H31	0.962782
O30	H32	0.988117
O33	H34	0.971806
O33	H35	0.979398
O36	H38	0.964047
O36	H37	0.964782
O39	H41	0.974334
O39	H40	0.983034
O42	H44	0.984313
O42	H43	0.962473
O45	H48	0.963223
O45	H46	0.963247

Solvation input


CPCM Dielectric	-0.15152567Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89695669	Eh
Nuclear Repulsion	2100.34493253	Eh
Electronic Energy	-3568.24188923	Eh
One Electron Energy	-6239.12947037	Eh
Two Electron Energy	2670.88758114	Eh
Potential Energy	-2926.62390549	Eh
Kinetic Energy	1458.72694880	Eh
Virial Ratio	2.00628631

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.13881	6.72110	-0.41771
y	-19.35197	19.76976	0.41779
z	-8.87681	9.45810	0.58129
μ [Debye]			2.10668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89695669	Eh
Dispersion correction	-0.02430902	Eh
Final Single Point Energy	-1467.75218269	Eh
CPCM Dielectric	-0.15152567	Eh
Nuclear Repulsion	2100.34493253	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF14_orca
B	0.578444	1.707502	0.904137
F	-0.412292	2.710521	0.716350
F	1.625787	1.980866	-0.003459
F	1.078749	1.853388	2.215727
O	0.039683	0.389980	0.745864
H	1.135317	2.741370	-2.255341
H	2.449078	-1.753093	-0.048391
O	0.078529	-0.945407	-1.603172
H	0.741274	-0.652102	-2.276784
O	-1.887660	2.166340	-1.902664
H	-1.584978	2.368746	-1.009022
H	0.353023	-1.821974	-1.271210
H	-2.144403	1.237739	-1.858676
O	0.635034	2.532056	-3.050737
H	-0.264820	2.349614	-2.715285
O	3.316031	-1.452671	0.241571
H	3.160295	-1.081136	1.134253
O	-2.711889	0.027240	1.085821
H	-3.138051	0.908133	1.095715
H	-1.752159	0.207097	1.036532
O	-2.428068	-3.679298	-0.345140
H	-2.603085	-2.832842	-0.797980
H	-1.462166	-3.760961	-0.385107
O	1.830285	0.051256	-3.365433
H	2.605279	0.168175	-2.775965
H	1.405921	0.934242	-3.364370
O	-2.686266	-1.064030	-1.482243
H	-1.723350	-1.021768	-1.642982
H	-2.786985	-0.664638	-0.594453
O	0.448823	-3.358600	-0.296152
H	1.241768	-3.903462	-0.331990
H	0.432655	-2.967272	0.611231
O	-2.518654	-2.564575	2.219526
H	-2.735587	-1.647197	1.982984
H	-2.543677	-3.030441	1.358242
O	2.818692	-0.518528	2.815460
H	2.362620	0.322938	2.689598
H	2.103155	-1.137210	3.004829
O	0.197694	-2.119063	2.089413
H	-0.753272	-2.308822	2.251708
H	0.197777	-1.219543	1.714931
O	3.860181	0.514632	-1.538941
H	3.410887	1.273154	-1.152712
H	3.699202	-0.204188	-0.885964
O	-3.761459	2.597102	0.963934
H	-3.756847	2.681369	0.004237
H	0.096478	0.013748	-0.162499
H	-2.965389	3.066763	1.235513

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.412581
B1	F4	1.411331
B1	F2	1.422276
B1	O5	1.432193
O5	H47	0.984835
H6	O14	0.962679
H7	O16	0.962257
O8	H9	0.989450
O8	H12	0.976686
O10	H11	0.964977
O10	H13	0.964444
O14	H15	0.977523
O16	H17	0.979374
O18	H20	0.977681
O18	H19	0.978614
O21	H22	0.975799
O21	H23	0.970172
O24	H26	0.979668
O24	H25	0.980693
O27	H28	0.977154
O27	H29	0.978688
O30	H31	0.962767
O30	H32	0.988303
O33	H34	0.971902
O33	H35	0.979524
O36	H38	0.964687
O36	H37	0.965354
O39	H41	0.974358
O39	H40	0.983201
O42	H44	0.984376
O42	H43	0.962493
O45	H48	0.963361
O45	H46	0.963401

Solvation input


CPCM Dielectric	-0.15174645Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89697230	Eh
Nuclear Repulsion	2100.20073161	Eh
Electronic Energy	-3568.09770390	Eh
One Electron Energy	-6238.82806463	Eh
Two Electron Energy	2670.73036073	Eh
Potential Energy	-2926.61108206	Eh
Kinetic Energy	1458.71410976	Eh
Virial Ratio	2.00629518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.16955	6.75959	-0.40995
y	-19.33757	19.77718	0.43960
z	-8.89057	9.46595	0.57538
μ [Debye]			2.11501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.8969723	Eh
Dispersion correction	-0.02430937	Eh
Final Single Point Energy	-1467.75219387	Eh
CPCM Dielectric	-0.15174645	Eh
Nuclear Repulsion	2100.20073161	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF14_orca
B	0.578444	1.707502	0.904137
F	-0.412292	2.710521	0.716350
F	1.625787	1.980866	-0.003459
F	1.078749	1.853388	2.215727
O	0.039683	0.389980	0.745864
H	1.135317	2.741370	-2.255341
H	2.449078	-1.753093	-0.048391
O	0.078529	-0.945407	-1.603172
H	0.741274	-0.652102	-2.276784
O	-1.887660	2.166340	-1.902664
H	-1.584978	2.368746	-1.009022
H	0.353023	-1.821974	-1.271210
H	-2.144403	1.237739	-1.858676
O	0.635034	2.532056	-3.050737
H	-0.264820	2.349614	-2.715285
O	3.316031	-1.452671	0.241571
H	3.160295	-1.081136	1.134253
O	-2.711889	0.027240	1.085821
H	-3.138051	0.908133	1.095715
H	-1.752159	0.207097	1.036532
O	-2.428068	-3.679298	-0.345140
H	-2.603085	-2.832842	-0.797980
H	-1.462166	-3.760961	-0.385107
O	1.830285	0.051256	-3.365433
H	2.605279	0.168175	-2.775965
H	1.405921	0.934242	-3.364370
O	-2.686266	-1.064030	-1.482243
H	-1.723350	-1.021768	-1.642982
H	-2.786985	-0.664638	-0.594453
O	0.448823	-3.358600	-0.296152
H	1.241768	-3.903462	-0.331990
H	0.432655	-2.967272	0.611231
O	-2.518654	-2.564575	2.219526
H	-2.735587	-1.647197	1.982984
H	-2.543677	-3.030441	1.358242
O	2.818692	-0.518528	2.815460
H	2.362620	0.322938	2.689598
H	2.103155	-1.137210	3.004829
O	0.197694	-2.119063	2.089413
H	-0.753272	-2.308822	2.251708
H	0.197777	-1.219543	1.714931
O	3.860181	0.514632	-1.538941
H	3.410887	1.273154	-1.152712
H	3.699202	-0.204188	-0.885964
O	-3.761459	2.597102	0.963934
H	-3.756847	2.681369	0.004237
H	0.096478	0.013748	-0.162499
H	-2.965389	3.066763	1.235513

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.412581
B1	F4	1.411331
B1	F2	1.422276
B1	O5	1.432193
O5	H47	0.984835
H6	O14	0.962679
H7	O16	0.962257
O8	H9	0.989450
O8	H12	0.976686
O10	H11	0.964977
O10	H13	0.964444
O14	H15	0.977523
O16	H17	0.979374
O18	H20	0.977681
O18	H19	0.978614
O21	H22	0.975799
O21	H23	0.970172
O24	H26	0.979668
O24	H25	0.980693
O27	H28	0.977154
O27	H29	0.978688
O30	H31	0.962767
O30	H32	0.988303
O33	H34	0.971902
O33	H35	0.979524
O36	H38	0.964687
O36	H37	0.965354
O39	H41	0.974358
O39	H40	0.983201
O42	H44	0.984376
O42	H43	0.962493
O45	H48	0.963361
O45	H46	0.963401

Solvation input


CPCM Dielectric	-0.15174700Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1467.89700883	Eh
Nuclear Repulsion	2100.20073161	Eh
Electronic Energy	-3568.09774044	Eh
One Electron Energy	-6238.83020344	Eh
Two Electron Energy	2670.73246300	Eh
Potential Energy	-2926.61353836	Eh
Kinetic Energy	1458.71652953	Eh
Virial Ratio	2.00629353

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.16955	6.75983	-0.40971
y	-19.33757	19.77740	0.43982
z	-8.89057	9.46578	0.57521
μ [Debye]			2.11471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89700883	Eh
Dispersion correction	-0.02430937	Eh
Final Single Point Energy	-1467.75223041	Eh
CPCM Dielectric	-0.151747	Eh
Nuclear Repulsion	2100.20073161	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/water CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496649
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances