/15H2O/14H2OBF3OH/water CONF36

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF36_orca
B	1.273355	1.311142	-0.100587
F	2.021415	1.201937	1.093350
F	0.844364	2.647779	-0.213378
F	2.137286	1.069202	-1.202572
O	0.186951	0.371745	-0.138580
H	0.243319	-3.529291	-0.921119
H	1.976404	-2.162293	2.158522
O	3.087438	-1.718826	-1.036984
H	2.911292	-1.842085	-0.078927
O	-0.837730	-0.677241	2.151796
H	-0.779578	0.146888	2.691014
H	2.897976	-0.784021	-1.187527
H	-1.764847	-0.733896	1.819729
O	-0.240713	-3.735428	-0.088209
H	0.102786	-3.099032	0.564789
O	2.732166	-1.760866	1.676726
H	2.565005	-0.811569	1.712205
O	-0.457755	1.656075	3.470667
H	0.479512	1.744962	3.267944
H	-0.899876	2.305037	2.873988
O	-3.291863	-0.780043	0.979702
H	-3.053959	-1.419802	0.267042
H	-3.226373	0.081179	0.542281
O	0.050371	1.563789	-3.703004
H	-0.232148	0.697029	-3.336260
H	0.915193	1.717088	-3.306025
O	-2.521379	-2.470111	-1.004450
H	-1.777901	-2.973425	-0.606720
H	-2.071389	-1.846673	-1.600381
O	0.619056	-2.696505	3.162220
H	0.003871	-1.993798	2.829894
H	0.265888	-3.532387	2.807898
O	-2.304787	1.722622	-0.274615
H	-1.466866	1.224270	-0.228348
H	-2.180095	2.294035	-1.066052
O	-1.535616	3.340432	-2.345387
H	-0.914792	3.813085	-1.780885
H	-0.971614	2.712333	-2.851845
O	-0.718876	-0.757291	-2.447483
H	-0.092471	-1.493642	-2.593691
H	-0.437039	-0.383685	-1.583895
O	1.083398	-2.859619	-2.343901
H	1.869632	-2.461610	-1.887849
H	1.436729	-3.456907	-3.016288
O	-1.685686	3.402429	1.779042
H	-1.970732	2.810629	1.045972
H	-0.055187	-0.046013	0.717940
H	-0.946729	3.890888	1.401885

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	O5	1.436727
B1	F2	1.413154
B1	F4	1.421015
B1	F3	1.408316
O5	H47	0.983249
H6	O14	0.985149
H7	O16	0.982063
O8	H12	0.965619
O8	H9	0.981883
O10	H13	0.986420
O10	H11	0.986573
O14	H15	0.974370
O16	H17	0.964555
O18	H20	0.986229
O18	H19	0.963051
O21	H22	0.986800
O21	H23	0.968158
O24	H26	0.963852
O24	H25	0.982645
O27	H29	0.972779
O27	H28	0.981974
O30	H31	0.991307
O30	H32	0.974151
O33	H34	0.976016
O33	H35	0.984090
O36	H37	0.963061
O36	H38	0.984432
O39	H40	0.977739
O39	H41	0.982241
O42	H44	0.966282
O42	H43	0.992249
O45	H48	0.962755
O45	H46	0.984312

Solvation input


CPCM Dielectric	-0.14664387Eh
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	-1467.89911087	Eh
Nuclear Repulsion	2114.99445194	Eh
Electronic Energy	-3582.89356280	Eh
One Electron Energy	-6270.20903913	Eh
Two Electron Energy	2687.31547632	Eh
Potential Energy	-2926.55797455	Eh
Kinetic Energy	1458.65886368	Eh
Virial Ratio	2.00633476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.99819	14.93445	1.93626
y	-15.05036	14.43364	-0.61672
z	-0.09708	-0.82652	-0.92360
μ [Debye]			5.67367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89911087	Eh
Dispersion correction	-0.02410199	Eh
Final Single Point Energy	-1467.75194026	Eh
CPCM Dielectric	-0.14664387	Eh
Nuclear Repulsion	2114.99445194	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF36_orca
B	1.275190	1.314707	-0.097037
F	2.020752	1.205272	1.099155
F	0.850747	2.652521	-0.213458
F	2.140085	1.065858	-1.197595
O	0.185470	0.378289	-0.136251
H	0.260888	-3.530496	-0.914431
H	1.985874	-2.171813	2.160389
O	3.089312	-1.721452	-1.036394
H	2.910924	-1.841123	-0.078154
O	-0.833966	-0.678860	2.153348
H	-0.774930	0.145957	2.691202
H	2.898754	-0.787451	-1.191084
H	-1.760568	-0.735838	1.819281
O	-0.242023	-3.728458	-0.096319
H	0.098886	-3.097716	0.547728
O	2.735916	-1.760583	1.678500
H	2.558302	-0.814218	1.719041
O	-0.457671	1.656360	3.468898
H	0.478758	1.750359	3.266205
H	-0.902146	2.303898	2.873832
O	-3.288456	-0.781052	0.981858
H	-3.055781	-1.418701	0.266514
H	-3.228023	0.081215	0.547166
O	0.047906	1.562629	-3.706069
H	-0.236145	0.698525	-3.337060
H	0.910442	1.713851	-3.306099
O	-2.528732	-2.469305	-1.005116
H	-1.786346	-2.974244	-0.611002
H	-2.074673	-1.844813	-1.596618
O	0.618074	-2.698084	3.157572
H	-0.005081	-2.007578	2.829122
H	0.270400	-3.528768	2.814977
O	-2.308985	1.723719	-0.276479
H	-1.471182	1.226058	-0.229829
H	-2.181600	2.295392	-1.066316
O	-1.538097	3.338336	-2.348638
H	-0.917631	3.814011	-1.786812
H	-0.972176	2.711467	-2.853166
O	-0.717770	-0.759594	-2.446349
H	-0.084805	-1.491166	-2.586581
H	-0.436840	-0.376155	-1.586872
O	1.084252	-2.865064	-2.340508
H	1.871405	-2.462044	-1.890231
H	1.434112	-3.457340	-3.014129
O	-1.682872	3.401178	1.777526
H	-1.968828	2.809594	1.044453
H	-0.060248	-0.037962	0.720100
H	-0.943450	3.889226	1.401450

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	O5	1.437326
B1	F2	1.413759
B1	F4	1.421688
B1	F3	1.408351
O5	H47	0.983351
H6	O14	0.980518
H7	O16	0.981779
O8	H12	0.965712
O8	H9	0.982022
O10	H13	0.986630
O10	H11	0.986456
O14	H15	0.963769
O16	H17	0.963741
O18	H20	0.985377
O18	H19	0.962715
O21	H22	0.986129
O21	H23	0.967530
O24	H26	0.962711
O24	H25	0.981595
O27	H29	0.972643
O27	H28	0.980523
O30	H31	0.986408
O30	H32	0.963475
O33	H34	0.975580
O33	H35	0.983300
O36	H37	0.962753
O36	H38	0.983758
O39	H40	0.977501
O39	H41	0.982165
O42	H44	0.962787
O42	H43	0.992363
O45	H48	0.962481
O45	H46	0.984448

Solvation input


CPCM Dielectric	-0.14636624Eh
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	-1467.89929546	Eh
Nuclear Repulsion	2114.66874950	Eh
Electronic Energy	-3582.56804497	Eh
One Electron Energy	-6269.53512334	Eh
Two Electron Energy	2686.96707837	Eh
Potential Energy	-2926.63880481	Eh
Kinetic Energy	1458.73950935	Eh
Virial Ratio	2.00627925

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.02411	14.95240	1.92829
y	-15.06755	14.45204	-0.61550
z	-0.11534	-0.79735	-0.91269
μ [Debye]			5.64380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89929546	Eh
Dispersion correction	-0.02408754	Eh
Final Single Point Energy	-1467.75247542	Eh
CPCM Dielectric	-0.14636624	Eh
Nuclear Repulsion	2114.6687495	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF36_orca
B	1.277280	1.319486	-0.093105
F	2.020456	1.208985	1.104835
F	0.858213	2.658715	-0.212318
F	2.143578	1.065063	-1.191857
O	0.184377	0.386317	-0.133340
H	0.254009	-3.528078	-0.919743
H	1.984974	-2.174890	2.157209
O	3.092343	-1.722077	-1.035285
H	2.915721	-1.840994	-0.076506
O	-0.831366	-0.679108	2.152836
H	-0.771952	0.144928	2.691803
H	2.899115	-0.788804	-1.191073
H	-1.758102	-0.736510	1.819338
O	-0.241027	-3.728505	-0.099340
H	0.098335	-3.091471	0.535874
O	2.737603	-1.762145	1.681424
H	2.557541	-0.816553	1.723730
O	-0.457540	1.656730	3.467512
H	0.478692	1.753869	3.265779
H	-0.902656	2.303403	2.872354
O	-3.287021	-0.782183	0.985057
H	-3.055721	-1.419746	0.269422
H	-3.229178	0.080381	0.551294
O	0.045569	1.562303	-3.709463
H	-0.238303	0.698351	-3.341415
H	0.907041	1.712047	-3.307163
O	-2.534616	-2.468247	-1.005926
H	-1.792036	-2.974852	-0.615341
H	-2.078449	-1.843307	-1.595375
O	0.618926	-2.705695	3.157222
H	-0.002480	-2.015577	2.830538
H	0.271372	-3.533501	2.815048
O	-2.313058	1.725820	-0.278216
H	-1.475173	1.228559	-0.231790
H	-2.184970	2.296744	-1.068194
O	-1.541578	3.337490	-2.352327
H	-0.919167	3.815336	-1.794602
H	-0.976805	2.709380	-2.856195
O	-0.715481	-0.759786	-2.443012
H	-0.083355	-1.492608	-2.580259
H	-0.434489	-0.374700	-1.584666
O	1.088456	-2.866331	-2.338345
H	1.876261	-2.468875	-1.884893
H	1.435312	-3.457104	-3.013666
O	-1.681142	3.400610	1.775899
H	-1.968962	2.809648	1.043069
H	-0.062755	-0.030685	0.722336
H	-0.940332	3.886871	1.400419

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	O5	1.437658
B1	F2	1.414066
B1	F4	1.422132
B1	F3	1.408319
O5	H47	0.983436
H6	O14	0.978924
H7	O16	0.981417
O8	H12	0.965715
O8	H9	0.982137
O10	H13	0.986588
O10	H11	0.986433
O14	H15	0.961497
O16	H17	0.963513
O18	H20	0.985153
O18	H19	0.962633
O21	H22	0.985961
O21	H23	0.967219
O24	H26	0.962498
O24	H25	0.981048
O27	H29	0.972671
O27	H28	0.980118
O30	H31	0.984444
O30	H32	0.960802
O33	H34	0.975436
O33	H35	0.983070
O36	H37	0.962699
O36	H38	0.983552
O39	H40	0.977470
O39	H41	0.981838
O42	H44	0.961967
O42	H43	0.992082
O45	H48	0.962411
O45	H46	0.984437

Solvation input


CPCM Dielectric	-0.14632666Eh
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	-1467.89906773	Eh
Nuclear Repulsion	2113.75869230	Eh
Electronic Energy	-3581.65776003	Eh
One Electron Energy	-6267.69043081	Eh
Two Electron Energy	2686.03267078	Eh
Potential Energy	-2926.65762669	Eh
Kinetic Energy	1458.75855896	Eh
Virial Ratio	2.00626595

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06670	14.97208	1.90537
y	-15.10176	14.48166	-0.62010
z	-0.16253	-0.76766	-0.93019
μ [Debye]			5.61514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89906773	Eh
Dispersion correction	-0.02406509	Eh
Final Single Point Energy	-1467.75254799	Eh
CPCM Dielectric	-0.14632666	Eh
Nuclear Repulsion	2113.7586923	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF36_orca
B	1.280167	1.325280	-0.088498
F	2.021248	1.213214	1.110830
F	0.866075	2.665805	-0.209833
F	2.147963	1.066500	-1.185488
O	0.184067	0.395602	-0.129854
H	0.256723	-3.529326	-0.921413
H	1.989356	-2.180153	2.159562
O	3.095520	-1.723482	-1.033443
H	2.918139	-1.842695	-0.074941
O	-0.828540	-0.678631	2.152001
H	-0.769301	0.144805	2.691861
H	2.902117	-0.790195	-1.189097
H	-1.755486	-0.736754	1.819408
O	-0.245105	-3.726548	-0.104326
H	0.094377	-3.089088	0.530207
O	2.739058	-1.763852	1.682791
H	2.555407	-0.819118	1.728825
O	-0.456986	1.657691	3.466805
H	0.479110	1.756010	3.265171
H	-0.902217	2.303343	2.870601
O	-3.285832	-0.783498	0.989001
H	-3.057502	-1.420190	0.271735
H	-3.230637	0.079822	0.556846
O	0.041981	1.560402	-3.713634
H	-0.240326	0.697005	-3.344008
H	0.903002	1.710947	-3.310636
O	-2.543058	-2.466234	-1.008635
H	-1.801293	-2.973383	-0.618427
H	-2.083843	-1.841105	-1.595544
O	0.619847	-2.715237	3.156449
H	0.000058	-2.024660	2.831438
H	0.272997	-3.542009	2.811920
O	-2.317270	1.728219	-0.280546
H	-1.478659	1.232254	-0.233864
H	-2.189104	2.298769	-1.070750
O	-1.546351	3.336186	-2.358175
H	-0.923663	3.816370	-1.802774
H	-0.980915	2.708351	-2.861423
O	-0.713489	-0.761482	-2.437991
H	-0.080181	-1.493615	-2.573357
H	-0.432182	-0.373035	-1.581515
O	1.093043	-2.868878	-2.336130
H	1.881172	-2.467433	-1.886833
H	1.437848	-3.458475	-3.013306
O	-1.679434	3.399933	1.773894
H	-1.969370	2.810110	1.041006
H	-0.063287	-0.023683	0.724824
H	-0.937745	3.885021	1.398684

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	O5	1.437862
B1	F2	1.414266
B1	F4	1.422471
B1	F3	1.408262
O5	H47	0.983595
H6	O14	0.978958
H7	O16	0.981158
O8	H12	0.965742
O8	H9	0.982040
O10	H13	0.986522
O10	H11	0.986410
O14	H15	0.961372
O16	H17	0.963519
O18	H20	0.985168
O18	H19	0.962600
O21	H22	0.985891
O21	H23	0.967019
O24	H26	0.962511
O24	H25	0.980701
O27	H29	0.972691
O27	H28	0.979631
O30	H31	0.983192
O30	H32	0.960498
O33	H34	0.975412
O33	H35	0.983044
O36	H37	0.962698
O36	H38	0.983439
O39	H40	0.977457
O39	H41	0.981619
O42	H44	0.961812
O42	H43	0.992055
O45	H48	0.962391
O45	H46	0.984418

Solvation input


CPCM Dielectric	-0.14631229Eh
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	-1467.89880181	Eh
Nuclear Repulsion	2112.55185635	Eh
Electronic Energy	-3580.45065816	Eh
One Electron Energy	-6265.28453766	Eh
Two Electron Energy	2684.83387950	Eh
Potential Energy	-2926.65595045	Eh
Kinetic Energy	1458.75714864	Eh
Virial Ratio	2.00626674

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.10061	15.00466	1.90404
y	-15.14556	14.51846	-0.62710
z	-0.20742	-0.72960	-0.93702
μ [Debye]			5.62458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89880181	Eh
Dispersion correction	-0.02403224	Eh
Final Single Point Energy	-1467.75259687	Eh
CPCM Dielectric	-0.14631229	Eh
Nuclear Repulsion	2112.55185635	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF36_orca
B	1.289610	1.345059	-0.074064
F	2.023639	1.228816	1.129791
F	0.890053	2.689217	-0.203217
F	2.162831	1.073107	-1.164680
O	0.183795	0.426380	-0.118622
H	0.254339	-3.529661	-0.931840
H	1.999593	-2.196396	2.162104
O	3.106535	-1.726444	-1.026272
H	2.929558	-1.846405	-0.068050
O	-0.818394	-0.678014	2.149257
H	-0.760178	0.143189	2.692395
H	2.910306	-0.793639	-1.181525
H	-1.746162	-0.737761	1.819721
O	-0.255987	-3.723044	-0.118160
H	0.079919	-3.077757	0.511765
O	2.745427	-1.770180	1.689390
H	2.551650	-0.827776	1.743972
O	-0.454388	1.659013	3.466227
H	0.480838	1.763036	3.263391
H	-0.902790	2.300810	2.867851
O	-3.282197	-0.786615	1.002359
H	-3.064168	-1.420438	0.279474
H	-3.235930	0.078799	0.574382
O	0.031490	1.552070	-3.728172
H	-0.246321	0.691070	-3.351702
H	0.890064	1.708084	-3.321606
O	-2.568756	-2.459235	-1.015585
H	-1.829897	-2.972047	-0.629989
H	-2.101073	-1.833614	-1.595560
O	0.623518	-2.748779	3.152282
H	0.008043	-2.055542	2.833913
H	0.278356	-3.572603	2.797741
O	-2.328239	1.738590	-0.287306
H	-1.488041	1.245405	-0.239706
H	-2.200822	2.306153	-1.079868
O	-1.564704	3.329147	-2.384402
H	-0.936990	3.825407	-1.848612
H	-1.000019	2.698829	-2.884706
O	-0.707198	-0.766625	-2.420561
H	-0.071066	-1.497066	-2.550878
H	-0.424653	-0.367568	-1.570002
O	1.108897	-2.873515	-2.331360
H	1.897723	-2.474069	-1.881596
H	1.448137	-3.461362	-3.012786
O	-1.678370	3.396733	1.774566
H	-1.967827	2.817111	1.033238
H	-0.062948	-0.001143	0.732840
H	-0.929551	3.880977	1.412608

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	O5	1.438327
B1	F2	1.414771
B1	F4	1.423347
B1	F3	1.408221
O5	H47	0.984198
H6	O14	0.979747
H7	O16	0.980503
O8	H12	0.965782
O8	H9	0.981785
O10	H13	0.986366
O10	H11	0.986287
O14	H15	0.962306
O16	H17	0.963667
O18	H20	0.985404
O18	H19	0.962606
O21	H22	0.985815
O21	H23	0.966564
O24	H26	0.962697
O24	H25	0.979913
O27	H29	0.972882
O27	H28	0.978557
O30	H31	0.980176
O30	H32	0.961001
O33	H34	0.975413
O33	H35	0.983116
O36	H37	0.963000
O36	H38	0.983094
O39	H40	0.977338
O39	H41	0.981086
O42	H44	0.961764
O42	H43	0.992014
O45	H48	0.962411
O45	H46	0.984538

Solvation input


CPCM Dielectric	-0.14641469Eh
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	-1467.89781427	Eh
Nuclear Repulsion	2108.25271632	Eh
Electronic Energy	-3576.15053059	Eh
One Electron Energy	-6256.73345939	Eh
Two Electron Energy	2680.58292879	Eh
Potential Energy	-2926.64988064	Eh
Kinetic Energy	1458.75206637	Eh
Virial Ratio	2.00626957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.22071	15.10417	1.88346
y	-15.29422	14.65019	-0.64403
z	-0.35948	-0.61242	-0.97190
μ [Debye]			5.63041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89781427	Eh
Dispersion correction	-0.02391522	Eh
Final Single Point Energy	-1467.75266045	Eh
CPCM Dielectric	-0.14641469	Eh
Nuclear Repulsion	2108.25271632	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF36_orca
B	1.288976	1.344282	-0.075610
F	2.022912	1.227781	1.127962
F	0.887653	2.687941	-0.204025
F	2.162442	1.074478	-1.165882
O	0.184033	0.425108	-0.120375
H	0.251385	-3.528682	-0.930595
H	1.998271	-2.195896	2.160719
O	3.105765	-1.725129	-1.025582
H	2.928626	-1.845724	-0.067369
O	-0.817557	-0.679032	2.149413
H	-0.760066	0.141669	2.693393
H	2.910510	-0.792046	-1.179934
H	-1.745417	-0.738149	1.819872
O	-0.256528	-3.724487	-0.115649
H	0.077299	-3.080481	0.517406
O	2.745109	-1.769613	1.689310
H	2.552253	-0.827034	1.742677
O	-0.454588	1.658358	3.467362
H	0.480582	1.762048	3.263894
H	-0.904016	2.300215	2.869557
O	-3.282098	-0.785215	1.001541
H	-3.064514	-1.418579	0.278084
H	-3.236191	0.079992	0.572799
O	0.031450	1.550188	-3.727272
H	-0.244721	0.689097	-3.348925
H	0.891171	1.709252	-3.324275
O	-2.565380	-2.458565	-1.014989
H	-1.827632	-2.974038	-0.629653
H	-2.098193	-1.832386	-1.594710
O	0.623362	-2.749009	3.150946
H	0.008353	-2.053287	2.833149
H	0.278011	-3.571310	2.790905
O	-2.324697	1.740195	-0.286505
H	-1.484960	1.246259	-0.237657
H	-2.198234	2.305462	-1.080887
O	-1.565016	3.328907	-2.385846
H	-0.939091	3.824060	-1.847563
H	-0.999635	2.698186	-2.885301
O	-0.707723	-0.766291	-2.420882
H	-0.072850	-1.497651	-2.551866
H	-0.425227	-0.367589	-1.570071
O	1.107768	-2.872390	-2.331357
H	1.896371	-2.473475	-1.880502
H	1.448795	-3.460231	-3.012330
O	-1.678558	3.398401	1.776140
H	-1.968960	2.816544	1.036986
H	-0.060940	-0.003906	0.730750
H	-0.930647	3.881510	1.411095

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	O5	1.437979
B1	F2	1.414503
B1	F4	1.422825
B1	F3	1.408180
O5	H47	0.984113
H6	O14	0.980027
H7	O16	0.980668
O8	H12	0.965709
O8	H9	0.981883
O10	H13	0.986416
O10	H11	0.986291
O14	H15	0.962779
O16	H17	0.963585
O18	H20	0.985564
O18	H19	0.962649
O21	H22	0.985841
O21	H23	0.966701
O24	H26	0.962719
O24	H25	0.980252
O27	H29	0.972852
O27	H28	0.979014
O30	H31	0.981458
O30	H32	0.961809
O33	H34	0.975457
O33	H35	0.983139
O36	H37	0.962656
O36	H38	0.983321
O39	H40	0.977296
O39	H41	0.981146
O42	H44	0.962071
O42	H43	0.992118
O45	H48	0.962301
O45	H46	0.984500

Solvation input


CPCM Dielectric	-0.14642799Eh
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	-1467.89797823	Eh
Nuclear Repulsion	2108.56204027	Eh
Electronic Energy	-3576.46001850	Eh
One Electron Energy	-6257.34194809	Eh
Two Electron Energy	2680.88192959	Eh
Potential Energy	-2926.64131293	Eh
Kinetic Energy	1458.74333470	Eh
Virial Ratio	2.00627571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.21592	15.09739	1.88147
y	-15.29325	14.64425	-0.64900
z	-0.34900	-0.62320	-0.97219
μ [Debye]			5.63012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89797823	Eh
Dispersion correction	-0.02392357	Eh
Final Single Point Energy	-1467.75270202	Eh
CPCM Dielectric	-0.14642799	Eh
Nuclear Repulsion	2108.56204027	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF36_orca
B	1.291345	1.350725	-0.073879
F	2.021250	1.232237	1.131561
F	0.893223	2.695146	-0.205255
F	2.167918	1.078465	-1.159996
O	0.183531	0.435683	-0.120101
H	0.245578	-3.530307	-0.930467
H	2.000811	-2.202606	2.158726
O	3.108521	-1.723119	-1.020824
H	2.931253	-1.844750	-0.062581
O	-0.811062	-0.682970	2.148486
H	-0.754791	0.135805	2.695369
H	2.913295	-0.789916	-1.173832
H	-1.739468	-0.740287	1.820167
O	-0.263919	-3.725796	-0.115855
H	0.062824	-3.080228	0.520163
O	2.746688	-1.769935	1.691250
H	2.550080	-0.828315	1.747293
O	-0.454719	1.656111	3.469745
H	0.480289	1.762242	3.266514
H	-0.906514	2.296896	2.872252
O	-3.280379	-0.783001	1.004544
H	-3.066003	-1.414710	0.278714
H	-3.237547	0.082361	0.575683
O	0.027312	1.541520	-3.731744
H	-0.244822	0.681599	-3.346640
H	0.887869	1.709429	-3.333893
O	-2.567652	-2.453654	-1.017625
H	-1.834156	-2.976140	-0.632523
H	-2.096967	-1.825461	-1.592485
O	0.624575	-2.762381	3.145064
H	0.011549	-2.062531	2.828764
H	0.280205	-3.580859	2.772744
O	-2.320847	1.746882	-0.286412
H	-1.480367	1.254245	-0.235282
H	-2.197515	2.308495	-1.083864
O	-1.573934	3.322402	-2.399310
H	-0.948731	3.827454	-1.869271
H	-1.007464	2.690238	-2.896260
O	-0.705803	-0.767331	-2.414373
H	-0.071650	-1.499458	-2.543972
H	-0.423262	-0.363974	-1.565699
O	1.110923	-2.872220	-2.327532
H	1.899603	-2.473648	-1.876170
H	1.453388	-3.457494	-3.010606
O	-1.679571	3.399625	1.780936
H	-1.970798	2.822142	1.038619
H	-0.056746	-0.000065	0.728916
H	-0.929610	3.881634	1.418627

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	O5	1.437599
B1	F2	1.414173
B1	F3	1.408271
B1	F4	1.422025
O5	H47	0.984093
H6	O14	0.980508
H7	O16	0.980852
O8	H12	0.965605
O8	H9	0.982063
O10	H13	0.986416
O10	H11	0.986225
O14	H15	0.963347
O16	H17	0.963558
O18	H20	0.985760
O18	H19	0.962708
O21	H22	0.985821
O21	H23	0.966751
O24	H26	0.962828
O24	H25	0.980727
O27	H29	0.972952
O27	H28	0.979445
O30	H31	0.982668
O30	H32	0.962870
O33	H34	0.975557
O33	H35	0.983133
O36	H37	0.962755
O36	H38	0.983605
O39	H40	0.977218
O39	H41	0.981210
O42	H44	0.962506
O42	H43	0.992272
O45	H48	0.962311
O45	H46	0.984548

Solvation input


CPCM Dielectric	-0.14657828Eh
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	-1467.89792779	Eh
Nuclear Repulsion	2107.72898668	Eh
Electronic Energy	-3575.62691447	Eh
One Electron Energy	-6255.69059206	Eh
Two Electron Energy	2680.06367759	Eh
Potential Energy	-2926.63494678	Eh
Kinetic Energy	1458.73701899	Eh
Virial Ratio	2.00628003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.24765	15.12693	1.87928
y	-15.33830	14.69011	-0.64819
z	-0.37962	-0.60434	-0.98396
μ [Debye]			5.63800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89792779	Eh
Dispersion correction	-0.0238988	Eh
Final Single Point Energy	-1467.75274349	Eh
CPCM Dielectric	-0.14657828	Eh
Nuclear Repulsion	2107.72898668	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF36_orca
B	1.293124	1.357897	-0.072540
F	2.019490	1.238823	1.134714
F	0.896872	2.702686	-0.206984
F	2.172438	1.083258	-1.155010
O	0.182630	0.445928	-0.119445
H	0.239357	-3.530967	-0.930577
H	2.000707	-2.206456	2.156385
O	3.109822	-1.721102	-1.015629
H	2.933034	-1.842869	-0.057052
O	-0.804989	-0.688791	2.147802
H	-0.749378	0.129348	2.695470
H	2.915323	-0.787661	-1.168084
H	-1.733426	-0.743999	1.819532
O	-0.271972	-3.728130	-0.117924
H	0.048684	-3.081865	0.519982
O	2.747743	-1.771238	1.693584
H	2.550203	-0.830103	1.751096
O	-0.455498	1.652577	3.471937
H	0.479516	1.760799	3.270091
H	-0.907775	2.294069	2.875785
O	-3.278827	-0.779585	1.006432
H	-3.064993	-1.411410	0.280785
H	-3.234324	0.085378	0.577254
O	0.021811	1.532359	-3.736462
H	-0.244574	0.673396	-3.344481
H	0.884598	1.707901	-3.346979
O	-2.569263	-2.447744	-1.020002
H	-1.839780	-2.975675	-0.634697
H	-2.094363	-1.819767	-1.591792
O	0.625244	-2.774040	3.139121
H	0.013658	-2.072041	2.823722
H	0.282064	-3.589348	2.759075
O	-2.316489	1.754470	-0.285559
H	-1.475642	1.262205	-0.232700
H	-2.196025	2.310855	-1.087167
O	-1.582472	3.315587	-2.413932
H	-0.958503	3.828762	-1.890527
H	-1.014624	2.681631	-2.907158
O	-0.703289	-0.766898	-2.407377
H	-0.070010	-1.499754	-2.537310
H	-0.419520	-0.361523	-1.560052
O	1.112611	-2.871087	-2.323755
H	1.900303	-2.473859	-1.869478
H	1.457592	-3.453931	-3.007627
O	-1.681090	3.401294	1.787060
H	-1.971084	2.825610	1.042789
H	-0.051722	0.003251	0.727424
H	-0.929382	3.882410	1.427156

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	O5	1.437736
B1	F2	1.413948
B1	F3	1.408385
B1	F4	1.421394
O5	H47	0.983906
H6	O14	0.980171
H7	O16	0.980644
O8	H12	0.965601
O8	H9	0.982319
O10	H13	0.986308
O10	H11	0.986095
O14	H15	0.963018
O16	H17	0.963361
O18	H20	0.985629
O18	H19	0.962655
O21	H22	0.985643
O21	H23	0.966610
O24	H26	0.962763
O24	H25	0.981034
O27	H29	0.973051
O27	H28	0.979447
O30	H31	0.983014
O30	H32	0.962774
O33	H34	0.975778
O33	H35	0.983184
O36	H37	0.962621
O36	H38	0.983679
O39	H40	0.977242
O39	H41	0.981231
O42	H44	0.962497
O42	H43	0.992278
O45	H48	0.962324
O45	H46	0.984605

Solvation input


CPCM Dielectric	-0.14684642Eh
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	-1467.89786124	Eh
Nuclear Repulsion	2107.05881093	Eh
Electronic Energy	-3574.95667217	Eh
One Electron Energy	-6254.33511806	Eh
Two Electron Energy	2679.37844588	Eh
Potential Energy	-2926.63748339	Eh
Kinetic Energy	1458.73962215	Eh
Virial Ratio	2.00627819

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.25668	15.15348	1.89680
y	-15.39812	14.74117	-0.65695
z	-0.40284	-0.58933	-0.99217
μ [Debye]			5.69149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89786124	Eh
Dispersion correction	-0.02388063	Eh
Final Single Point Energy	-1467.75276223	Eh
CPCM Dielectric	-0.14684642	Eh
Nuclear Repulsion	2107.05881093	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF36_orca
B	1.293124	1.357897	-0.072540
F	2.019490	1.238823	1.134714
F	0.896872	2.702686	-0.206984
F	2.172438	1.083258	-1.155010
O	0.182630	0.445928	-0.119445
H	0.239357	-3.530967	-0.930577
H	2.000707	-2.206456	2.156385
O	3.109822	-1.721102	-1.015629
H	2.933034	-1.842869	-0.057052
O	-0.804989	-0.688791	2.147802
H	-0.749378	0.129348	2.695470
H	2.915323	-0.787661	-1.168084
H	-1.733426	-0.743999	1.819532
O	-0.271972	-3.728130	-0.117924
H	0.048684	-3.081865	0.519982
O	2.747743	-1.771238	1.693584
H	2.550203	-0.830103	1.751096
O	-0.455498	1.652577	3.471937
H	0.479516	1.760799	3.270091
H	-0.907775	2.294069	2.875785
O	-3.278827	-0.779585	1.006432
H	-3.064993	-1.411410	0.280785
H	-3.234324	0.085378	0.577254
O	0.021811	1.532359	-3.736462
H	-0.244574	0.673396	-3.344481
H	0.884598	1.707901	-3.346979
O	-2.569263	-2.447744	-1.020002
H	-1.839780	-2.975675	-0.634697
H	-2.094363	-1.819767	-1.591792
O	0.625244	-2.774040	3.139121
H	0.013658	-2.072041	2.823722
H	0.282064	-3.589348	2.759075
O	-2.316489	1.754470	-0.285559
H	-1.475642	1.262205	-0.232700
H	-2.196025	2.310855	-1.087167
O	-1.582472	3.315587	-2.413932
H	-0.958503	3.828762	-1.890527
H	-1.014624	2.681631	-2.907158
O	-0.703289	-0.766898	-2.407377
H	-0.070010	-1.499754	-2.537310
H	-0.419520	-0.361523	-1.560052
O	1.112611	-2.871087	-2.323755
H	1.900303	-2.473859	-1.869478
H	1.457592	-3.453931	-3.007627
O	-1.681090	3.401294	1.787060
H	-1.971084	2.825610	1.042789
H	-0.051722	0.003251	0.727424
H	-0.929382	3.882410	1.427156

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	O5	1.437736
B1	F2	1.413948
B1	F3	1.408385
B1	F4	1.421394
O5	H47	0.983906
H6	O14	0.980171
H7	O16	0.980644
O8	H12	0.965601
O8	H9	0.982319
O10	H13	0.986308
O10	H11	0.986095
O14	H15	0.963018
O16	H17	0.963361
O18	H20	0.985629
O18	H19	0.962655
O21	H22	0.985643
O21	H23	0.966610
O24	H26	0.962763
O24	H25	0.981034
O27	H29	0.973051
O27	H28	0.979447
O30	H31	0.983014
O30	H32	0.962774
O33	H34	0.975778
O33	H35	0.983184
O36	H37	0.962621
O36	H38	0.983679
O39	H40	0.977242
O39	H41	0.981231
O42	H44	0.962497
O42	H43	0.992278
O45	H48	0.962324
O45	H46	0.984605

Solvation input


CPCM Dielectric	-0.14684557Eh
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	-1467.89784527	Eh
Nuclear Repulsion	2107.05881093	Eh
Electronic Energy	-3574.95665620	Eh
One Electron Energy	-6254.33446430	Eh
Two Electron Energy	2679.37780810	Eh
Potential Energy	-2926.63638526	Eh
Kinetic Energy	1458.73854000	Eh
Virial Ratio	2.00627892

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.25668	15.15354	1.89686
y	-15.39812	14.74119	-0.65693
z	-0.40284	-0.58915	-0.99199
μ [Debye]			5.69141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89784527	Eh
Dispersion correction	-0.02388063	Eh
Final Single Point Energy	-1467.75274625	Eh
CPCM Dielectric	-0.14684557	Eh
Nuclear Repulsion	2107.05881093	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/water CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496707
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 )

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