/8H2O/8h2O-BF3/water CONF65

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF65_orca
B	-0.032015	-1.765538	-0.123994
F	-1.016126	-2.741829	-0.081735
F	1.227038	-2.343750	-0.128135
F	-0.210869	-0.976151	-1.271569
O	-0.151541	-0.938318	1.118470
H	0.639461	-0.285305	1.311516
H	-1.046884	-0.387153	1.241868
H	1.518241	3.517010	0.022445
H	-3.670413	-1.473088	-0.505633
O	-2.213824	0.379163	1.448977
H	-2.012053	1.320006	1.206706
O	1.702604	0.664394	1.609335
H	2.477740	0.334018	1.099491
H	-2.866800	0.074047	0.785218
H	1.435946	1.480353	1.129962
O	0.967166	2.731719	-0.036653
H	1.266953	2.248040	-0.833432
O	-3.857749	-0.528089	-0.534982
H	-3.343167	-0.209424	-1.278417
O	3.670323	-0.194823	-0.076635
H	3.444861	-1.126875	-0.148317
H	3.217669	0.218227	-0.832332
O	1.915413	1.023886	-1.957324
H	2.031919	1.236187	-2.890135
H	1.237059	0.333148	-1.931427
O	-1.658137	2.911470	0.755876
H	-1.608357	3.420834	1.570117
H	-0.738209	2.880403	0.423398

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	1.386869
B1	O5	1.497430
B1	F4	1.404297
B1	F3	1.385482
O5	H6	1.043732
O5	H7	1.058607
H8	O16	0.961175
H9	O18	0.963836
O10	H11	0.992266
O10	H14	0.979821
O12	H15	0.983206
O12	H13	0.984848
O16	H17	0.979119
O18	H19	0.958664
O20	H22	0.972925
O20	H21	0.961609
O23	H24	0.963733
O23	H25	0.968480
O26	H28	0.978659
O26	H27	0.961727

Solvation input


CPCM Dielectric	-0.08354476Eh
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	-934.31317093	Eh
Nuclear Repulsion	933.27838650	Eh
Electronic Energy	-1867.59155742	Eh
One Electron Energy	-3154.74478345	Eh
Two Electron Energy	1287.15322603	Eh
Potential Energy	-1862.86151539	Eh
Kinetic Energy	928.54834446	Eh
Virial Ratio	2.00620843

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47293	-0.52998	0.94295
y	21.08194	-17.45096	3.63097
z	1.40464	-3.85001	-2.44537
μ [Debye]			11.38231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31317093	Eh
Dispersion correction	-0.01140825	Eh
Final Single Point Energy	-934.22992158	Eh
CPCM Dielectric	-0.08354476	Eh
Nuclear Repulsion	933.2783865	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF65_orca
B	-0.034832	-1.765459	-0.115787
F	-1.022195	-2.739688	-0.072676
F	1.227272	-2.343071	-0.130632
F	-0.211207	-0.978476	-1.265966
O	-0.149279	-0.934180	1.122264
H	0.644108	-0.284142	1.317184
H	-1.046227	-0.383885	1.248555
H	1.521936	3.519461	0.020986
H	-3.671140	-1.476962	-0.514659
O	-2.215870	0.382154	1.450110
H	-2.014921	1.320828	1.203357
O	1.710493	0.664418	1.613092
H	2.484744	0.335792	1.099962
H	-2.862453	0.069742	0.779293
H	1.443628	1.480431	1.135471
O	0.968538	2.733838	-0.032163
H	1.267012	2.245169	-0.827647
O	-3.851005	-0.531195	-0.540727
H	-3.341313	-0.217315	-1.294725
O	3.671770	-0.198716	-0.084250
H	3.439155	-1.130264	-0.153136
H	3.214382	0.214896	-0.837087
O	1.908510	1.021995	-1.956675
H	2.032054	1.236536	-2.887521
H	1.221267	0.342576	-1.938261
O	-1.658644	2.912699	0.755026
H	-1.612185	3.419228	1.571799
H	-0.737370	2.886156	0.427450

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	1.387756
B1	O5	1.495625
B1	F4	1.404764
B1	F3	1.388079
O5	H6	1.044034
O5	H7	1.059854
H8	O16	0.962433
H9	O18	0.963071
O10	H11	0.991149
O10	H14	0.982683
O12	H15	0.982454
O12	H13	0.985273
O16	H17	0.980142
O18	H19	0.962715
O20	H22	0.973161
O20	H21	0.962620
O23	H24	0.963206
O23	H25	0.966567
O26	H28	0.978139
O26	H27	0.962210

Solvation input


CPCM Dielectric	-0.08345274Eh
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	-934.31331217	Eh
Nuclear Repulsion	933.05882878	Eh
Electronic Energy	-1867.37214095	Eh
One Electron Energy	-3154.34073188	Eh
Two Electron Energy	1286.96859092	Eh
Potential Energy	-1862.84289971	Eh
Kinetic Energy	928.52958753	Eh
Virial Ratio	2.00622891

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47889	-0.56261	0.91628
y	21.07755	-17.45020	3.62735
z	1.35233	-3.80314	-2.45081
μ [Debye]			11.36832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31331217	Eh
Dispersion correction	-0.01139912	Eh
Final Single Point Energy	-934.23011948	Eh
CPCM Dielectric	-0.08345274	Eh
Nuclear Repulsion	933.05882878	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF65_orca
B	-0.038703	-1.762970	-0.103315
F	-1.028670	-2.734940	-0.051327
F	1.225829	-2.342299	-0.127935
F	-0.215448	-0.982087	-1.258977
O	-0.145292	-0.926386	1.128029
H	0.651288	-0.280022	1.322724
H	-1.043958	-0.376558	1.255129
H	1.527890	3.522954	0.020275
H	-3.670578	-1.483437	-0.529630
O	-2.219610	0.382799	1.447713
H	-2.017746	1.320684	1.201386
O	1.724029	0.662320	1.620523
H	2.494323	0.333363	1.101486
H	-2.854782	0.066262	0.764488
H	1.458394	1.479977	1.146437
O	0.972584	2.737163	-0.023430
H	1.265472	2.244919	-0.819619
O	-3.837470	-0.535309	-0.552648
H	-3.334653	-0.231400	-1.318206
O	3.670692	-0.204907	-0.098391
H	3.430064	-1.135430	-0.162498
H	3.204223	0.208289	-0.846308
O	1.894575	1.023103	-1.954955
H	2.027225	1.239998	-2.883759
H	1.200618	0.351663	-1.945369
O	-1.660465	2.915644	0.754508
H	-1.616108	3.418091	1.574277
H	-0.737540	2.891086	0.431983

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	1.388331
B1	O5	1.492462
B1	F4	1.405906
B1	F3	1.391140
O5	H6	1.044142
O5	H7	1.061162
H8	O16	0.963194
H9	O18	0.962979
O10	H11	0.990482
O10	H14	0.985107
O12	H15	0.981775
O12	H13	0.985376
O16	H17	0.980818
O18	H19	0.965021
O20	H22	0.973501
O20	H21	0.963268
O23	H24	0.962973
O23	H25	0.965660
O26	H28	0.977965
O26	H27	0.962518

Solvation input


CPCM Dielectric	-0.08343916Eh
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	-934.31338915	Eh
Nuclear Repulsion	933.00935557	Eh
Electronic Energy	-1867.32274473	Eh
One Electron Energy	-3154.27399741	Eh
Two Electron Energy	1286.95125268	Eh
Potential Energy	-1862.82591138	Eh
Kinetic Energy	928.51252222	Eh
Virial Ratio	2.00624748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.49679	-0.61245	0.88434
y	21.06061	-17.44047	3.62013
z	1.24535	-3.71513	-2.46978
μ [Debye]			11.36364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31338915	Eh
Dispersion correction	-0.01139262	Eh
Final Single Point Energy	-934.23024132	Eh
CPCM Dielectric	-0.08343916	Eh
Nuclear Repulsion	933.00935557	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF65_orca
B	-0.042435	-1.759679	-0.088640
F	-1.032795	-2.730914	-0.024996
F	1.223286	-2.340893	-0.121200
F	-0.224269	-0.984524	-1.248602
O	-0.140888	-0.918036	1.136353
H	0.658936	-0.275883	1.331075
H	-1.041371	-0.369000	1.262488
H	1.534116	3.526902	0.021332
H	-3.668096	-1.489661	-0.546680
O	-2.223053	0.382035	1.440556
H	-2.022883	1.320266	1.195385
O	1.739510	0.659556	1.627467
H	2.504483	0.329570	1.101478
H	-2.847345	0.060890	0.747705
H	1.474850	1.479815	1.158322
O	0.978121	2.740923	-0.012645
H	1.263755	2.246574	-0.810402
O	-3.821184	-0.538951	-0.570100
H	-3.320114	-0.245862	-1.341249
O	3.666610	-0.213387	-0.115623
H	3.418922	-1.142332	-0.177144
H	3.191090	0.201982	-0.857003
O	1.878496	1.026006	-1.953324
H	2.017032	1.244783	-2.880760
H	1.179810	0.359641	-1.949102
O	-1.661544	2.919460	0.754083
H	-1.620071	3.417275	1.576939
H	-0.736837	2.896018	0.436822

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	1.388582
B1	O5	1.489518
B1	F4	1.406926
B1	F3	1.393169
O5	H6	1.044029
O5	H7	1.062177
H8	O16	0.963352
H9	O18	0.963241
O10	H11	0.990179
O10	H14	0.986366
O12	H15	0.981309
O12	H13	0.985261
O16	H17	0.981012
O18	H19	0.965217
O20	H22	0.973804
O20	H21	0.963365
O23	H24	0.962909
O23	H25	0.965517
O26	H28	0.977899
O26	H27	0.962617

Solvation input


CPCM Dielectric	-0.08333324Eh
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	-934.31345465	Eh
Nuclear Repulsion	933.20444330	Eh
Electronic Energy	-1867.51789795	Eh
One Electron Energy	-3154.68871895	Eh
Two Electron Energy	1287.17082101	Eh
Potential Energy	-1862.81683769	Eh
Kinetic Energy	928.50338304	Eh
Virial Ratio	2.00625746

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.51952	-0.66543	0.85409
y	21.03920	-17.42616	3.61304
z	1.11423	-3.60021	-2.48598
μ [Debye]			11.35692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31345465	Eh
Dispersion correction	-0.01139098	Eh
Final Single Point Energy	-934.23032379	Eh
CPCM Dielectric	-0.08333324	Eh
Nuclear Repulsion	933.2044433	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF65_orca
B	-0.048581	-1.755119	-0.063692
F	-1.037431	-2.726862	0.019382
F	1.217540	-2.338317	-0.107161
F	-0.243844	-0.988387	-1.228407
O	-0.134746	-0.904764	1.152365
H	0.669821	-0.268460	1.344180
H	-1.037557	-0.355696	1.272446
H	1.542744	3.533544	0.026747
H	-3.659841	-1.499877	-0.574455
O	-2.227732	0.380433	1.425596
H	-2.028571	1.319837	1.185251
O	1.764292	0.654509	1.637004
H	2.518885	0.320313	1.099121
H	-2.835979	0.055497	0.719249
H	1.501593	1.479470	1.176010
O	0.987450	2.746710	0.006603
H	1.260617	2.251246	-0.794769
O	-3.793872	-0.546073	-0.602624
H	-3.289339	-0.267805	-1.375902
O	3.657409	-0.227142	-0.144909
H	3.401266	-1.153752	-0.204008
H	3.169558	0.193146	-0.875850
O	1.852287	1.032172	-1.950836
H	1.994636	1.253294	-2.877084
H	1.149743	0.369846	-1.950121
O	-1.662568	2.925510	0.753374
H	-1.626700	3.416460	1.580599
H	-0.735045	2.902839	0.444327

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	1.388888
B1	O5	1.486379
B1	F4	1.408036
B1	F3	1.394658
O5	H6	1.043553
O5	H7	1.063467
H8	O16	0.963257
H9	O18	0.963587
O10	H11	0.989904
O10	H14	0.987154
O12	H15	0.980860
O12	H13	0.985097
O16	H17	0.980970
O18	H19	0.964337
O20	H22	0.974123
O20	H21	0.963176
O23	H24	0.962857
O23	H25	0.965528
O26	H28	0.977918
O26	H27	0.962611

Solvation input


CPCM Dielectric	-0.08323146Eh
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	-934.31353365	Eh
Nuclear Repulsion	933.70325525	Eh
Electronic Energy	-1868.01678890	Eh
One Electron Energy	-3155.71172714	Eh
Two Electron Energy	1287.69493824	Eh
Potential Energy	-1862.81354308	Eh
Kinetic Energy	928.50000943	Eh
Virial Ratio	2.00626120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.57236	-0.75070	0.82167
y	21.01461	-17.40529	3.60932
z	0.88718	-3.39949	-2.51230
μ [Debye]			11.37124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31353365	Eh
Dispersion correction	-0.01139448	Eh
Final Single Point Energy	-934.23041398	Eh
CPCM Dielectric	-0.08323146	Eh
Nuclear Repulsion	933.70325525	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF65_orca
B	-0.054534	-1.751993	-0.042231
F	-1.041472	-2.724556	0.055487
F	1.210255	-2.336101	-0.094036
F	-0.264801	-0.989304	-1.207209
O	-0.131226	-0.895737	1.169402
H	0.677369	-0.264424	1.357502
H	-1.035209	-0.344879	1.281172
H	1.548421	3.539157	0.036229
H	-3.646371	-1.508354	-0.596511
O	-2.229686	0.380869	1.410416
H	-2.033183	1.321425	1.172579
O	1.784018	0.649771	1.641833
H	2.529277	0.311872	1.093662
H	-2.826520	0.051068	0.697433
H	1.521966	1.478629	1.187918
O	0.995300	2.751144	0.024106
H	1.258589	2.257095	-0.780968
O	-3.769779	-0.553598	-0.633564
H	-3.256588	-0.285285	-1.403174
O	3.647748	-0.238570	-0.170112
H	3.387167	-1.163495	-0.229769
H	3.152826	0.187762	-0.892663
O	1.830816	1.038392	-1.948869
H	1.968943	1.260863	-2.875385
H	1.128523	0.375690	-1.945097
O	-1.661906	2.930753	0.751922
H	-1.631990	3.416474	1.582305
H	-0.732005	2.907897	0.449967

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	O5	1.485635
B1	F2	1.389055
B1	F4	1.408219
B1	F3	1.394115
O5	H6	1.042959
O5	H7	1.064482
H8	O16	0.962837
H9	O18	0.963411
O10	H11	0.989861
O10	H14	0.986572
O12	H15	0.980671
O12	H13	0.984925
O16	H17	0.980586
O18	H19	0.963149
O20	H22	0.974057
O20	H21	0.962781
O23	H24	0.962811
O23	H25	0.965610
O26	H28	0.977965
O26	H27	0.962474

Solvation input


CPCM Dielectric	-0.08303764Eh
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	-934.31362689	Eh
Nuclear Repulsion	934.34017727	Eh
Electronic Energy	-1868.65380416	Eh
One Electron Energy	-3156.99289991	Eh
Two Electron Energy	1288.33909575	Eh
Potential Energy	-1862.81828154	Eh
Kinetic Energy	928.50465465	Eh
Virial Ratio	2.00625627

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.63785	-0.82739	0.81046
y	20.99445	-17.38661	3.60784
z	0.69341	-3.22243	-2.52902
μ [Debye]			11.38694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31362689	Eh
Dispersion correction	-0.01140371	Eh
Final Single Point Energy	-934.23047837	Eh
CPCM Dielectric	-0.08303764	Eh
Nuclear Repulsion	934.34017727	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF65_orca
B	-0.062538	-1.750609	-0.018421
F	-1.044565	-2.726897	0.093334
F	1.200907	-2.331616	-0.081199
F	-0.293834	-0.990082	-1.180371
O	-0.129749	-0.888941	1.191842
H	0.682762	-0.261689	1.371353
H	-1.034058	-0.333528	1.291529
H	1.553035	3.545286	0.050977
H	-3.628847	-1.518658	-0.617682
O	-2.229722	0.385283	1.392669
H	-2.031785	1.326794	1.159284
O	1.804166	0.643018	1.644180
H	2.538071	0.300702	1.083719
H	-2.812609	0.053154	0.670721
H	1.542435	1.476371	1.198458
O	1.003747	2.754893	0.046138
H	1.254701	2.264008	-0.764318
O	-3.741664	-0.563318	-0.670490
H	-3.212850	-0.308378	-1.433555
O	3.637568	-0.249913	-0.198162
H	3.372095	-1.173109	-0.259035
H	3.136036	0.184409	-0.911064
O	1.807474	1.045412	-1.946048
H	1.934513	1.269760	-2.873908
H	1.106010	0.381406	-1.934482
O	-1.659683	2.936798	0.748580
H	-1.639260	3.417573	1.581977
H	-0.726512	2.914428	0.456206

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	O5	1.487187
B1	F2	1.389246
B1	F4	1.407845
B1	F3	1.392050
O5	H6	1.042038
O5	H7	1.065925
H8	O16	0.962529
H9	O18	0.963427
O10	H11	0.989995
O10	H14	0.985533
O12	H15	0.980637
O12	H13	0.984842
O16	H17	0.980196
O18	H19	0.962760
O20	H22	0.973858
O20	H21	0.962534
O23	H24	0.963014
O23	H25	0.965966
O26	H28	0.978157
O26	H27	0.962347

Solvation input


CPCM Dielectric	-0.08296662Eh
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	-934.31373725	Eh
Nuclear Repulsion	935.11624006	Eh
Electronic Energy	-1869.42997731	Eh
One Electron Energy	-3158.53879952	Eh
Two Electron Energy	1289.10882221	Eh
Potential Energy	-1862.82332570	Eh
Kinetic Energy	928.50958844	Eh
Virial Ratio	2.00625104

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.72695	-0.92059	0.80636
y	20.98710	-17.37292	3.61418
z	0.48286	-3.02845	-2.54559
μ [Debye]			11.42185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31373725	Eh
Dispersion correction	-0.01141932	Eh
Final Single Point Energy	-934.23050941	Eh
CPCM Dielectric	-0.08296662	Eh
Nuclear Repulsion	935.11624006	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF65_orca
B	-0.064634	-1.752634	-0.017178
F	-1.045002	-2.730430	0.093455
F	1.198030	-2.331241	-0.080750
F	-0.298585	-0.990519	-1.176457
O	-0.132729	-0.891978	1.196723
H	0.680701	-0.265853	1.373582
H	-1.034669	-0.331141	1.291284
H	1.551192	3.545495	0.058269
H	-3.620122	-1.520172	-0.616750
O	-2.227223	0.390922	1.390406
H	-2.029934	1.332492	1.155166
O	1.803806	0.640682	1.640832
H	2.536873	0.298642	1.079841
H	-2.810393	0.056991	0.671081
H	1.541766	1.474297	1.195656
O	1.003788	2.753950	0.050857
H	1.253859	2.265674	-0.761021
O	-3.737219	-0.566308	-0.676231
H	-3.201393	-0.312713	-1.434748
O	3.636726	-0.249014	-0.200839
H	3.372176	-1.172364	-0.262746
H	3.136572	0.186391	-0.913451
O	1.804668	1.046050	-1.944721
H	1.923681	1.270765	-2.873722
H	1.104672	0.380494	-1.927752
O	-1.657425	2.938440	0.746295
H	-1.639743	3.419738	1.579272
H	-0.723614	2.915894	0.455862

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	O5	1.489604
B1	F2	1.389045
B1	F4	1.406940
B1	F3	1.390377
O5	H6	1.041624
O5	H7	1.066291
H8	O16	0.962419
H9	O18	0.962864
O10	H11	0.990361
O10	H14	0.984391
O12	H15	0.980694
O12	H13	0.984423
O16	H17	0.979844
O18	H19	0.962688
O20	H22	0.973420
O20	H21	0.962494
O23	H24	0.963174
O23	H25	0.966047
O26	H28	0.978194
O26	H27	0.962191

Solvation input


CPCM Dielectric	-0.08291934Eh
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	-934.31381976	Eh
Nuclear Repulsion	935.36538679	Eh
Electronic Energy	-1869.67920655	Eh
One Electron Energy	-3159.01871262	Eh
Two Electron Energy	1289.33950608	Eh
Potential Energy	-1862.83373907	Eh
Kinetic Energy	928.51991931	Eh
Virial Ratio	2.00623993

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.75065	-0.93439	0.81625
y	21.00270	-17.38081	3.62190
z	0.47670	-3.01717	-2.54048
μ [Debye]			11.43482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31381976	Eh
Dispersion correction	-0.01142757	Eh
Final Single Point Energy	-934.23053614	Eh
CPCM Dielectric	-0.08291934	Eh
Nuclear Repulsion	935.36538679	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF65_orca
B	-0.070554	-1.756192	-0.010518
F	-1.048563	-2.736302	0.105730
F	1.192820	-2.330290	-0.081318
F	-0.311750	-0.994679	-1.167915
O	-0.135702	-0.894894	1.206743
H	0.679484	-0.270484	1.376548
H	-1.034945	-0.327228	1.297292
H	1.551117	3.547300	0.069464
H	-3.607373	-1.527295	-0.622875
O	-2.223091	0.402734	1.385406
H	-2.023096	1.344080	1.148751
O	1.808912	0.635081	1.639334
H	2.538493	0.294010	1.073067
H	-2.800427	0.066185	0.662353
H	1.545698	1.470593	1.197996
O	1.005498	2.753829	0.064721
H	1.248475	2.267470	-0.750769
O	-3.720678	-0.573036	-0.690587
H	-3.178467	-0.328734	-1.448714
O	3.637322	-0.249498	-0.212208
H	3.370135	-1.172462	-0.272758
H	3.130983	0.187724	-0.919899
O	1.791135	1.047466	-1.940207
H	1.905822	1.273768	-2.869429
H	1.089688	0.383638	-1.921556
O	-1.654359	2.943931	0.741324
H	-1.642501	3.424059	1.575235
H	-0.718300	2.921774	0.456945

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	O5	1.492583
B1	F2	1.389471
B1	F4	1.406288
B1	F3	1.389502
O5	H6	1.040793
O5	H7	1.067278
H8	O16	0.962974
H9	O18	0.963345
O10	H11	0.991028
O10	H14	0.984575
O12	H15	0.980888
O12	H13	0.984518
O16	H17	0.980106
O18	H19	0.963552
O20	H22	0.973842
O20	H21	0.962766
O23	H24	0.963234
O23	H25	0.965942
O26	H28	0.978554
O26	H27	0.962326

Solvation input


CPCM Dielectric	-0.08302821Eh
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	-934.31388493	Eh
Nuclear Repulsion	935.59692656	Eh
Electronic Energy	-1869.91081150	Eh
One Electron Energy	-3159.46999246	Eh
Two Electron Energy	1289.55918097	Eh
Potential Energy	-1862.82362707	Eh
Kinetic Energy	928.50974214	Eh
Virial Ratio	2.00625103

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.80077	-0.98690	0.81386
y	21.03151	-17.39966	3.63185
z	0.41943	-2.96784	-2.54840
μ [Debye]			11.46547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31388493	Eh
Dispersion correction	-0.01143658	Eh
Final Single Point Energy	-934.23055013	Eh
CPCM Dielectric	-0.08302821	Eh
Nuclear Repulsion	935.59692656	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF65_orca
B	-0.070554	-1.756192	-0.010518
F	-1.048563	-2.736302	0.105730
F	1.192820	-2.330290	-0.081318
F	-0.311750	-0.994679	-1.167915
O	-0.135702	-0.894894	1.206743
H	0.679484	-0.270484	1.376548
H	-1.034945	-0.327228	1.297292
H	1.551117	3.547300	0.069464
H	-3.607373	-1.527295	-0.622875
O	-2.223091	0.402734	1.385406
H	-2.023096	1.344080	1.148751
O	1.808912	0.635081	1.639334
H	2.538493	0.294010	1.073067
H	-2.800427	0.066185	0.662353
H	1.545698	1.470593	1.197996
O	1.005498	2.753829	0.064721
H	1.248475	2.267470	-0.750769
O	-3.720678	-0.573036	-0.690587
H	-3.178467	-0.328734	-1.448714
O	3.637322	-0.249498	-0.212208
H	3.370135	-1.172462	-0.272758
H	3.130983	0.187724	-0.919899
O	1.791135	1.047466	-1.940207
H	1.905822	1.273768	-2.869429
H	1.089688	0.383638	-1.921556
O	-1.654359	2.943931	0.741324
H	-1.642501	3.424059	1.575235
H	-0.718300	2.921774	0.456945

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	O5	1.492583
B1	F2	1.389471
B1	F4	1.406288
B1	F3	1.389502
O5	H6	1.040793
O5	H7	1.067278
H8	O16	0.962974
H9	O18	0.963345
O10	H11	0.991028
O10	H14	0.984575
O12	H15	0.980888
O12	H13	0.984518
O16	H17	0.980106
O18	H19	0.963552
O20	H22	0.973842
O20	H21	0.962766
O23	H24	0.963234
O23	H25	0.965942
O26	H28	0.978554
O26	H27	0.962326

Solvation input


CPCM Dielectric	-0.08302590Eh
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	-934.31384220	Eh
Nuclear Repulsion	935.59692656	Eh
Electronic Energy	-1869.91076876	Eh
One Electron Energy	-3159.46762384	Eh
Two Electron Energy	1289.55685508	Eh
Potential Energy	-1862.82086307	Eh
Kinetic Energy	928.50702087	Eh
Virial Ratio	2.00625393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.80077	-0.98682	0.81394
y	21.03151	-17.39961	3.63190
z	0.41943	-2.96771	-2.54828
μ [Debye]			11.46543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3138422	Eh
Dispersion correction	-0.01143658	Eh
Final Single Point Energy	-934.23050739	Eh
CPCM Dielectric	-0.0830259	Eh
Nuclear Repulsion	935.59692656	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF65_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495947
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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