/15H2O/15-agua-BF3/water CONF93

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF93_orca
B	-0.205300	-1.784641	-1.404001
F	0.271895	-0.829151	-2.334085
F	-1.420085	-2.306791	-1.857815
F	0.741078	-2.845187	-1.363419
O	-0.389748	-1.207387	-0.085868
H	-1.490096	4.510231	-3.488056
H	-1.535087	1.972448	1.588573
O	0.092948	4.939427	-0.823618
H	-0.151890	4.672656	-1.737785
O	-2.709911	-0.431258	0.712240
H	-3.192275	-0.104356	-0.124573
H	1.055982	4.933838	-0.818125
H	-2.489539	0.403110	1.356152
O	-0.673099	4.035049	-3.301383
H	-0.966032	3.153921	-2.994169
O	-2.097576	1.427259	2.186374
H	-1.482558	0.977558	2.822642
O	2.176738	0.166986	3.076364
H	2.937029	0.584589	3.491958
H	2.392507	-0.795136	2.996430
O	3.362407	0.051679	-1.201035
H	3.424211	-0.858394	-0.848404
H	2.841106	-0.042991	-2.004644
O	-3.760562	0.365561	-1.484896
H	-3.783420	-0.437099	-2.023592
H	-2.974140	0.863386	-1.814569
O	2.528136	-2.466142	2.693214
H	2.834825	-2.500960	1.769859
H	1.568623	-2.634609	2.633002
O	-0.534665	-0.002679	3.821426
H	-0.625211	-0.886041	3.424976
H	0.405659	0.205900	3.676440
O	-0.254202	-2.501467	2.395921
H	-0.810248	-3.286276	2.413452
H	-0.314051	-2.156982	1.484770
O	3.209683	-2.475518	-0.058384
H	2.358981	-2.698072	-0.466771
H	3.825577	-3.143928	-0.375698
O	-1.455851	1.627237	-2.141009
H	-1.163905	1.920210	-1.240829
H	-0.864439	0.897225	-2.366158
O	-0.589682	2.542666	0.243702
H	-0.311238	3.447119	-0.034104
H	0.225398	2.002593	0.342180
O	1.377083	0.735015	0.542809
H	1.723656	0.582943	1.448895
H	0.267803	-0.501628	0.137732
H	2.124794	0.579915	-0.074646
H	-1.813441	-0.772480	0.388612

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.416239
B1	F4	1.421983
B1	O5	1.450765
B1	F3	1.397959
O5	H47	0.990185
H6	O14	0.963394
H7	O16	0.985389
O8	H12	0.963066
O8	H9	0.983267
O10	H13	1.076734
O10	H49	1.012337
O10	H11	1.019704
O14	H15	0.978047
O16	H17	0.992630
O18	H19	0.961849
O18	H20	0.989254
O21	H23	0.962551
O21	H22	0.977958
O24	H26	0.987408
O24	H25	0.966943
O27	H28	0.973578
O27	H29	0.976049
O30	H31	0.972471
O30	H32	0.974030
O33	H35	0.975934
O33	H34	0.961987
O36	H37	0.969538
O36	H38	0.962697
O39	H40	0.990651
O39	H41	0.966115
O42	H43	0.986277
O42	H44	0.982717
O45	H46	0.981952
O45	H48	0.982028

Solvation input


CPCM Dielectric	-0.10613588Eh
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	-1468.36456458	Eh
Nuclear Repulsion	2103.05441864	Eh
Electronic Energy	-3571.41898322	Eh
One Electron Energy	-6224.99810397	Eh
Two Electron Energy	2653.57912074	Eh
Potential Energy	-2927.46084742	Eh
Kinetic Energy	1459.09628284	Eh
Virial Ratio	2.00635207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.40926	-2.38455	2.02471
y	18.16567	-18.57116	-0.40549
z	15.70935	-16.06156	-0.35221
μ [Debye]			5.32440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36456458	Eh
Dispersion correction	-0.02398953	Eh
Final Single Point Energy	-1468.21145347	Eh
CPCM Dielectric	-0.10613588	Eh
Nuclear Repulsion	2103.05441864	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF93_orca
B	-0.201158	-1.783875	-1.402483
F	0.273183	-0.827245	-2.331885
F	-1.413092	-2.307612	-1.857091
F	0.749633	-2.839481	-1.364392
O	-0.385519	-1.206827	-0.086085
H	-1.488067	4.505214	-3.489071
H	-1.535675	1.969110	1.587042
O	0.095938	4.934244	-0.819389
H	-0.155356	4.679579	-1.735272
O	-2.711514	-0.435103	0.710213
H	-3.194342	-0.100059	-0.123724
H	1.058333	4.935307	-0.824058
H	-2.495352	0.393768	1.364405
O	-0.670915	4.034354	-3.297450
H	-0.963207	3.151900	-2.994538
O	-2.098111	1.426232	2.186638
H	-1.480362	0.977907	2.822419
O	2.176657	0.169747	3.075043
H	2.939915	0.587695	3.485364
H	2.396404	-0.791222	2.985070
O	3.362179	0.051750	-1.203357
H	3.423549	-0.855382	-0.843627
H	2.838441	-0.048792	-2.004843
O	-3.762024	0.367798	-1.483962
H	-3.791771	-0.431874	-2.022345
H	-2.973032	0.859229	-1.815366
O	2.521564	-2.465322	2.694407
H	2.830517	-2.505583	1.771399
H	1.562570	-2.634424	2.631287
O	-0.532654	-0.003136	3.820756
H	-0.624699	-0.885976	3.424166
H	0.408397	0.202516	3.676118
O	-0.258148	-2.503214	2.397491
H	-0.817598	-3.285970	2.412792
H	-0.317672	-2.155861	1.486755
O	3.213235	-2.473649	-0.055398
H	2.361566	-2.692267	-0.464837
H	3.825275	-3.146262	-0.372383
O	-1.460120	1.628694	-2.141291
H	-1.171675	1.920166	-1.239844
H	-0.864477	0.901738	-2.365122
O	-0.589327	2.538916	0.242620
H	-0.312395	3.444111	-0.033328
H	0.227333	2.001028	0.340717
O	1.378124	0.735346	0.542322
H	1.726883	0.583297	1.448102
H	0.272023	-0.501896	0.140081
H	2.125269	0.579230	-0.077601
H	-1.810896	-0.768094	0.383904

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.415602
B1	F4	1.421182
B1	O5	1.449095
B1	F3	1.396336
O5	H47	0.990172
H6	O14	0.962375
H7	O16	0.985173
O8	H12	0.962407
O8	H9	0.983283
O10	H13	1.077831
O10	H49	1.014137
O10	H11	1.020210
O14	H15	0.977709
O16	H17	0.993391
O18	H19	0.962085
O18	H20	0.989871
O21	H23	0.962699
O21	H22	0.977783
O24	H26	0.986834
O24	H25	0.964477
O27	H28	0.974175
O27	H29	0.975833
O30	H31	0.972195
O30	H32	0.974058
O33	H35	0.976544
O33	H34	0.962250
O36	H37	0.969935
O36	H38	0.963058
O39	H40	0.990335
O39	H41	0.966103
O42	H43	0.986010
O42	H44	0.982792
O45	H46	0.982440
O45	H48	0.983312

Solvation input


CPCM Dielectric	-0.10606206Eh
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	-1468.36474249	Eh
Nuclear Repulsion	2103.52141279	Eh
Electronic Energy	-3571.88615528	Eh
One Electron Energy	-6225.93894659	Eh
Two Electron Energy	2654.05279131	Eh
Potential Energy	-2927.46798264	Eh
Kinetic Energy	1459.10324014	Eh
Virial Ratio	2.00634739

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.35031	-2.34521	2.00509
y	18.15590	-18.55713	-0.40123
z	15.68615	-16.05823	-0.37208
μ [Debye]			5.28292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36474249	Eh
Dispersion correction	-0.02399729	Eh
Final Single Point Energy	-1468.21150844	Eh
CPCM Dielectric	-0.10606206	Eh
Nuclear Repulsion	2103.52141279	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF93_orca
B	-0.195060	-1.781790	-1.400856
F	0.274641	-0.823712	-2.330719
F	-1.402983	-2.310111	-1.855230
F	0.762087	-2.830962	-1.364405
O	-0.381020	-1.205263	-0.086421
H	-1.486415	4.500765	-3.490668
H	-1.537359	1.966720	1.588737
O	0.097440	4.929915	-0.816020
H	-0.154150	4.678279	-1.732462
O	-2.710990	-0.439476	0.710955
H	-3.199592	-0.111214	-0.123114
H	1.059394	4.938815	-0.825518
H	-2.495214	0.396155	1.356834
O	-0.669161	4.033410	-3.294390
H	-0.961756	3.151138	-2.991901
O	-2.099665	1.424498	2.188729
H	-1.478601	0.974889	2.821376
O	2.178738	0.173261	3.069044
H	2.946716	0.589332	3.472998
H	2.391729	-0.790216	2.984901
O	3.360559	0.050987	-1.205352
H	3.425212	-0.853813	-0.840713
H	2.835145	-0.056022	-2.005106
O	-3.763975	0.371072	-1.478631
H	-3.802774	-0.422541	-2.022542
H	-2.974399	0.859888	-1.811760
O	2.513492	-2.463659	2.694397
H	2.823624	-2.507614	1.771560
H	1.554490	-2.632154	2.629424
O	-0.528393	-0.003382	3.819621
H	-0.622472	-0.886316	3.424146
H	0.412938	0.200033	3.672731
O	-0.264453	-2.504670	2.398377
H	-0.828255	-3.284661	2.411639
H	-0.322613	-2.155275	1.487890
O	3.217839	-2.470957	-0.050764
H	2.365476	-2.684985	-0.462158
H	3.825582	-3.148319	-0.366915
O	-1.465357	1.629604	-2.140944
H	-1.176185	1.919062	-1.239228
H	-0.866874	0.905233	-2.365549
O	-0.590039	2.535469	0.242467
H	-0.311553	3.440213	-0.033331
H	0.226789	1.997245	0.339475
O	1.379439	0.735669	0.540392
H	1.730795	0.584769	1.445922
H	0.276468	-0.501160	0.143188
H	2.125953	0.579255	-0.081866
H	-1.807401	-0.767222	0.382414

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.415337
B1	F4	1.420641
B1	O5	1.447309
B1	F3	1.394510
O5	H47	0.990339
H6	O14	0.961691
H7	O16	0.984979
O8	H12	0.962042
O8	H9	0.983099
O10	H13	1.077960
O10	H49	1.015790
O10	H11	1.020862
O14	H15	0.977505
O16	H17	0.994038
O18	H19	0.962333
O18	H20	0.990320
O21	H23	0.962869
O21	H22	0.977653
O24	H26	0.986583
O24	H25	0.962895
O27	H28	0.974547
O27	H29	0.975857
O30	H31	0.972020
O30	H32	0.974196
O33	H35	0.976958
O33	H34	0.962515
O36	H37	0.970348
O36	H38	0.963391
O39	H40	0.990201
O39	H41	0.966097
O42	H43	0.985992
O42	H44	0.983007
O45	H46	0.982958
O45	H48	0.984354

Solvation input


CPCM Dielectric	-0.10613372Eh
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	-1468.36494234	Eh
Nuclear Repulsion	2104.27307026	Eh
Electronic Energy	-3572.63801260	Eh
One Electron Energy	-6227.44593860	Eh
Two Electron Energy	2654.80792599	Eh
Potential Energy	-2927.47647790	Eh
Kinetic Energy	1459.11153556	Eh
Virial Ratio	2.00634181

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.26900	-2.28728	1.98172
y	18.12759	-18.53870	-0.41111
z	15.65484	-16.05301	-0.39817
μ [Debye]			5.24298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36494234	Eh
Dispersion correction	-0.02401328	Eh
Final Single Point Energy	-1468.21152677	Eh
CPCM Dielectric	-0.10613372	Eh
Nuclear Repulsion	2104.27307026	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF93_orca
B	-0.189438	-1.778987	-1.399745
F	0.276291	-0.820404	-2.331702
F	-1.394454	-2.312909	-1.852677
F	0.772721	-2.823875	-1.362407
O	-0.378116	-1.202034	-0.086702
H	-1.484536	4.499211	-3.492355
H	-1.537456	1.961776	1.588310
O	0.097712	4.928035	-0.813790
H	-0.152443	4.673769	-1.729753
O	-2.710212	-0.443530	0.709451
H	-3.197435	-0.108889	-0.123309
H	1.059680	4.940910	-0.823932
H	-2.497069	0.387990	1.360603
O	-0.667736	4.032215	-3.292634
H	-0.962242	3.151098	-2.988380
O	-2.100826	1.421412	2.189008
H	-1.479501	0.972931	2.822267
O	2.180933	0.175071	3.063074
H	2.952614	0.589737	3.461519
H	2.389005	-0.789979	2.982705
O	3.358678	0.049926	-1.206412
H	3.428419	-0.854020	-0.840556
H	2.832708	-0.061403	-2.005243
O	-3.767354	0.372703	-1.474441
H	-3.810599	-0.417648	-2.023268
H	-2.978172	0.862606	-1.807464
O	2.505561	-2.462538	2.694734
H	2.816977	-2.506763	1.772323
H	1.546293	-2.630170	2.628520
O	-0.524292	-0.002737	3.817877
H	-0.619536	-0.886404	3.424113
H	0.416679	0.200667	3.667977
O	-0.271363	-2.504713	2.397608
H	-0.838292	-3.282529	2.409806
H	-0.327082	-2.155157	1.487137
O	3.221083	-2.468658	-0.045401
H	2.368992	-2.679599	-0.459443
H	3.826609	-3.148604	-0.360358
O	-1.469700	1.629145	-2.140730
H	-1.177677	1.918007	-1.239566
H	-0.870642	0.905626	-2.366614
O	-0.590491	2.532899	0.241733
H	-0.309529	3.437217	-0.033670
H	0.225689	1.993249	0.338143
O	1.381246	0.736179	0.538411
H	1.733420	0.586143	1.444155
H	0.279812	-0.498643	0.145213
H	2.127417	0.579386	-0.084440
H	-1.804532	-0.767042	0.381285

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.415743
B1	F4	1.420892
B1	O5	1.446567
B1	F3	1.393658
O5	H47	0.990663
H6	O14	0.961840
H7	O16	0.984996
O8	H12	0.962108
O8	H9	0.982963
O10	H13	1.077430
O10	H49	1.016174
O10	H11	1.021205
O14	H15	0.977584
O16	H17	0.994081
O18	H19	0.962392
O18	H20	0.990492
O21	H23	0.962896
O21	H22	0.977667
O24	H26	0.986771
O24	H25	0.963190
O27	H28	0.974565
O27	H29	0.976053
O30	H31	0.972105
O30	H32	0.974305
O33	H35	0.976858
O33	H34	0.962577
O36	H37	0.970560
O36	H38	0.963424
O39	H40	0.990361
O39	H41	0.966113
O42	H43	0.986193
O42	H44	0.983192
O45	H46	0.983316
O45	H48	0.984530

Solvation input


CPCM Dielectric	-0.10621407Eh
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	-1468.36510013	Eh
Nuclear Repulsion	2104.98578315	Eh
Electronic Energy	-3573.35088329	Eh
One Electron Energy	-6228.87078463	Eh
Two Electron Energy	2655.51990134	Eh
Potential Energy	-2927.47689145	Eh
Kinetic Energy	1459.11179132	Eh
Virial Ratio	2.00634174

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.20798	-2.23357	1.97441
y	18.10332	-18.52026	-0.41694
z	15.64041	-16.04649	-0.40608
μ [Debye]			5.23206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36510013	Eh
Dispersion correction	-0.02403166	Eh
Final Single Point Energy	-1468.21153125	Eh
CPCM Dielectric	-0.10621407	Eh
Nuclear Repulsion	2104.98578315	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF93_orca
B	-0.181600	-1.775293	-1.398466
F	0.281518	-0.817761	-2.334012
F	-1.384692	-2.314480	-1.849274
F	0.784337	-2.817762	-1.357795
O	-0.373297	-1.195774	-0.087248
H	-1.481400	4.497891	-3.492201
H	-1.539980	1.958512	1.589582
O	0.098145	4.924802	-0.809974
H	-0.152954	4.670847	-1.725908
O	-2.705919	-0.445495	0.705417
H	-3.197079	-0.107846	-0.124287
H	1.060305	4.938576	-0.821251
H	-2.496625	0.382537	1.359729
O	-0.665637	4.029230	-3.289645
H	-0.963236	3.149296	-2.984112
O	-2.102344	1.417387	2.190453
H	-1.479374	0.969192	2.821863
O	2.183615	0.176467	3.055526
H	2.958238	0.590227	3.448845
H	2.390178	-0.788801	2.973227
O	3.358150	0.048663	-1.207915
H	3.431135	-0.854812	-0.841360
H	2.831314	-0.065374	-2.005689
O	-3.773370	0.376470	-1.468658
H	-3.822294	-0.412534	-2.020821
H	-2.984298	0.866252	-1.803477
O	2.494335	-2.461135	2.695720
H	2.807808	-2.505433	1.774067
H	1.534785	-2.628156	2.628515
O	-0.519139	-0.002338	3.815872
H	-0.615187	-0.886291	3.422487
H	0.421095	0.202625	3.663042
O	-0.281207	-2.503614	2.395255
H	-0.850584	-3.279557	2.406676
H	-0.334417	-2.154058	1.485030
O	3.224025	-2.465705	-0.037583
H	2.373003	-2.675285	-0.454914
H	3.829165	-3.146737	-0.350428
O	-1.474601	1.626558	-2.138150
H	-1.181279	1.908806	-1.234851
H	-0.877368	0.902748	-2.368065
O	-0.591544	2.527617	0.242124
H	-0.310074	3.432122	-0.033368
H	0.225024	1.988140	0.337982
O	1.385200	0.737769	0.535617
H	1.737273	0.587094	1.441712
H	0.286649	-0.494121	0.146340
H	2.130744	0.579866	-0.087464
H	-1.798749	-0.759947	0.373287

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.416542
B1	F4	1.421770
B1	O5	1.446334
B1	F3	1.393334
O5	H47	0.991165
H6	O14	0.962362
H7	O16	0.984944
O8	H12	0.962325
O8	H9	0.983097
O10	H13	1.075902
O10	H49	1.015947
O10	H11	1.021594
O14	H15	0.977855
O16	H17	0.993805
O18	H19	0.962257
O18	H20	0.990547
O21	H23	0.962810
O21	H22	0.977730
O24	H26	0.987231
O24	H25	0.964264
O27	H28	0.974511
O27	H29	0.976293
O30	H31	0.972291
O30	H32	0.974375
O33	H35	0.976489
O33	H34	0.962501
O36	H37	0.970735
O36	H38	0.963261
O39	H40	0.990783
O39	H41	0.966152
O42	H43	0.986535
O42	H44	0.983365
O45	H46	0.983700
O45	H48	0.984378

Solvation input


CPCM Dielectric	-0.10630051Eh
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	-1468.36527831	Eh
Nuclear Repulsion	2106.06732144	Eh
Electronic Energy	-3574.43259975	Eh
One Electron Energy	-6231.03199401	Eh
Two Electron Energy	2656.59939426	Eh
Potential Energy	-2927.47682246	Eh
Kinetic Energy	1459.11154415	Eh
Virial Ratio	2.00634203

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.12191	-2.16253	1.95938
y	18.07713	-18.49975	-0.42262
z	15.60938	-16.04088	-0.43150
μ [Debye]			5.21159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36527831	Eh
Dispersion correction	-0.02406256	Eh
Final Single Point Energy	-1468.21152447	Eh
CPCM Dielectric	-0.10630051	Eh
Nuclear Repulsion	2106.06732144	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF93_orca
B	-0.180312	-1.774250	-1.398860
F	0.284742	-0.818097	-2.335147
F	-1.384363	-2.313093	-1.850056
F	0.784550	-2.818606	-1.355064
O	-0.372491	-1.192152	-0.088137
H	-1.480443	4.497886	-3.488990
H	-1.540231	1.958249	1.590835
O	0.096940	4.922763	-0.808516
H	-0.152939	4.670405	-1.725406
O	-2.704177	-0.444969	0.704382
H	-3.196258	-0.109934	-0.126035
H	1.059206	4.934227	-0.816410
H	-2.495586	0.382925	1.357086
O	-0.665255	4.027135	-3.288552
H	-0.963081	3.146539	-2.985128
O	-2.102562	1.416806	2.191315
H	-1.480651	0.968922	2.823542
O	2.186161	0.176935	3.051159
H	2.961059	0.588615	3.445546
H	2.387079	-0.790219	2.975299
O	3.361423	0.049408	-1.210133
H	3.432578	-0.853103	-0.840605
H	2.833630	-0.065517	-2.007105
O	-3.775636	0.378254	-1.466692
H	-3.825609	-0.412740	-2.016133
H	-2.986443	0.866263	-1.804311
O	2.490870	-2.460375	2.695637
H	2.805185	-2.504994	1.774304
H	1.531326	-2.627224	2.629106
O	-0.517259	-0.002156	3.814980
H	-0.613197	-0.885764	3.420591
H	0.422377	0.204546	3.661660
O	-0.284830	-2.501651	2.393011
H	-0.854401	-3.277309	2.404099
H	-0.336351	-2.151608	1.483030
O	3.223902	-2.464233	-0.035266
H	2.373196	-2.675604	-0.452245
H	3.830545	-3.144871	-0.345679
O	-1.475894	1.624725	-2.138233
H	-1.183589	1.912157	-1.236089
H	-0.878975	0.899695	-2.365202
O	-0.592044	2.524261	0.242239
H	-0.312620	3.429856	-0.031326
H	0.225483	1.986295	0.338072
O	1.388043	0.738569	0.533401
H	1.739803	0.586375	1.439396
H	0.289270	-0.491344	0.144376
H	2.133059	0.580436	-0.089911
H	-1.797460	-0.760793	0.373796

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.416735
B1	F4	1.422518
B1	O5	1.446985
B1	F3	1.394155
O5	H47	0.991525
H6	O14	0.962452
H7	O16	0.984862
O8	H12	0.962367
O8	H9	0.983266
O10	H13	1.074682
O10	H49	1.015464
O10	H11	1.021756
O14	H15	0.977863
O16	H17	0.993521
O18	H19	0.962023
O18	H20	0.990712
O21	H23	0.962776
O21	H22	0.977824
O24	H26	0.987403
O24	H25	0.964393
O27	H28	0.974494
O27	H29	0.976212
O30	H31	0.972373
O30	H32	0.974243
O33	H35	0.976345
O33	H34	0.962382
O36	H37	0.970696
O36	H38	0.963141
O39	H40	0.990920
O39	H41	0.966176
O42	H43	0.986417
O42	H44	0.983332
O45	H46	0.983730
O45	H48	0.984161

Solvation input


CPCM Dielectric	-0.10615220Eh
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	-1468.36530829	Eh
Nuclear Repulsion	2106.34443847	Eh
Electronic Energy	-3574.70974676	Eh
One Electron Energy	-6231.59028217	Eh
Two Electron Energy	2656.88053541	Eh
Potential Energy	-2927.47649863	Eh
Kinetic Energy	1459.11119034	Eh
Virial Ratio	2.00634230

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10520	-2.15234	1.95286
y	18.06928	-18.49895	-0.42967
z	15.62048	-16.03984	-0.41936
μ [Debye]			5.19308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36530829	Eh
Dispersion correction	-0.02407085	Eh
Final Single Point Energy	-1468.21153807	Eh
CPCM Dielectric	-0.1061522	Eh
Nuclear Repulsion	2106.34443847	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF93_orca
B	-0.180312	-1.774250	-1.398860
F	0.284742	-0.818097	-2.335147
F	-1.384363	-2.313093	-1.850056
F	0.784550	-2.818606	-1.355064
O	-0.372491	-1.192152	-0.088137
H	-1.480443	4.497886	-3.488990
H	-1.540231	1.958249	1.590835
O	0.096940	4.922763	-0.808516
H	-0.152939	4.670405	-1.725406
O	-2.704177	-0.444969	0.704382
H	-3.196258	-0.109934	-0.126035
H	1.059206	4.934227	-0.816410
H	-2.495586	0.382925	1.357086
O	-0.665255	4.027135	-3.288552
H	-0.963081	3.146539	-2.985128
O	-2.102562	1.416806	2.191315
H	-1.480651	0.968922	2.823542
O	2.186161	0.176935	3.051159
H	2.961059	0.588615	3.445546
H	2.387079	-0.790219	2.975299
O	3.361423	0.049408	-1.210133
H	3.432578	-0.853103	-0.840605
H	2.833630	-0.065517	-2.007105
O	-3.775636	0.378254	-1.466692
H	-3.825609	-0.412740	-2.016133
H	-2.986443	0.866263	-1.804311
O	2.490870	-2.460375	2.695637
H	2.805185	-2.504994	1.774304
H	1.531326	-2.627224	2.629106
O	-0.517259	-0.002156	3.814980
H	-0.613197	-0.885764	3.420591
H	0.422377	0.204546	3.661660
O	-0.284830	-2.501651	2.393011
H	-0.854401	-3.277309	2.404099
H	-0.336351	-2.151608	1.483030
O	3.223902	-2.464233	-0.035266
H	2.373196	-2.675604	-0.452245
H	3.830545	-3.144871	-0.345679
O	-1.475894	1.624725	-2.138233
H	-1.183589	1.912157	-1.236089
H	-0.878975	0.899695	-2.365202
O	-0.592044	2.524261	0.242239
H	-0.312620	3.429856	-0.031326
H	0.225483	1.986295	0.338072
O	1.388043	0.738569	0.533401
H	1.739803	0.586375	1.439396
H	0.289270	-0.491344	0.144376
H	2.133059	0.580436	-0.089911
H	-1.797460	-0.760793	0.373796

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.416735
B1	F4	1.422518
B1	O5	1.446985
B1	F3	1.394155
O5	H47	0.991525
H6	O14	0.962452
H7	O16	0.984862
O8	H12	0.962367
O8	H9	0.983266
O10	H13	1.074682
O10	H49	1.015464
O10	H11	1.021756
O14	H15	0.977863
O16	H17	0.993521
O18	H19	0.962023
O18	H20	0.990712
O21	H23	0.962776
O21	H22	0.977824
O24	H26	0.987403
O24	H25	0.964393
O27	H28	0.974494
O27	H29	0.976212
O30	H31	0.972373
O30	H32	0.974243
O33	H35	0.976345
O33	H34	0.962382
O36	H37	0.970696
O36	H38	0.963141
O39	H40	0.990920
O39	H41	0.966176
O42	H43	0.986417
O42	H44	0.983332
O45	H46	0.983730
O45	H48	0.984161

Solvation input


CPCM Dielectric	-0.10618053Eh
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	-1468.36527107	Eh
Nuclear Repulsion	2106.34443847	Eh
Electronic Energy	-3574.70970954	Eh
One Electron Energy	-6231.58900100	Eh
Two Electron Energy	2656.87929146	Eh
Potential Energy	-2927.47520023	Eh
Kinetic Energy	1459.10992915	Eh
Virial Ratio	2.00634314

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10520	-2.15172	1.95348
y	18.06928	-18.49950	-0.43023
z	15.62048	-16.04070	-0.42022
μ [Debye]			5.19533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36527107	Eh
Dispersion correction	-0.02407085	Eh
Final Single Point Energy	-1468.21150085	Eh
CPCM Dielectric	-0.10618053	Eh
Nuclear Repulsion	2106.34443847	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/water CONF93_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496701
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30BF3O15
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