/8H2O/8h2O-BF3/water CONF179

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF179_orca
B	0.459916	-1.936079	-0.077401
F	-0.756768	-1.838511	-0.758448
F	0.746431	-3.276025	0.151071
F	1.480557	-1.336913	-0.808626
O	0.365991	-1.232880	1.243431
H	0.878962	-0.311379	1.336211
H	-0.584529	-1.112304	1.621806
H	0.751065	1.180122	-1.749266
H	-2.023642	-0.285123	-1.991121
O	-1.969392	-0.872309	2.148493
H	-1.877445	-0.561526	3.057008
O	1.519559	0.935401	1.530445
H	0.846579	1.613391	1.296708
H	-2.301140	-0.092691	1.639270
H	2.227387	1.045969	0.854578
O	0.118002	1.889276	-1.906157
H	-0.740815	1.428231	-2.045963
O	-2.305813	0.634080	-2.047702
H	-2.570190	0.853962	-1.133329
O	-0.392382	2.627492	0.606755
H	-0.175388	2.462273	-0.347468
H	-0.353452	3.581567	0.733057
O	3.394521	1.340304	-0.420213
H	3.339258	0.540878	-0.956551
H	2.961848	2.013885	-0.956918
O	-2.702618	1.243437	0.656507
H	-3.459312	1.759517	0.954711
H	-1.923012	1.843324	0.716862

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	F3	1.389153
B1	F4	1.391186
B1	O5	1.499302
B1	F2	1.397735
O5	H6	1.058731
O5	H7	1.030143
H8	O16	0.963474
H9	O18	0.963201
O10	H11	0.964593
O10	H14	0.988519
O12	H15	0.984907
O12	H13	0.983466
O16	H17	0.984721
O18	H19	0.976894
O20	H21	0.992434
O20	H22	0.963186
O23	H25	0.963831
O23	H24	0.964258
O26	H28	0.985542
O26	H27	0.963250

Solvation input


CPCM Dielectric	-0.09385304Eh
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	-934.31468724	Eh
Nuclear Repulsion	941.43514278	Eh
Electronic Energy	-1875.74983002	Eh
One Electron Energy	-3170.64509350	Eh
Two Electron Energy	1294.89526348	Eh
Potential Energy	-1862.82132925	Eh
Kinetic Energy	928.50664201	Eh
Virial Ratio	2.00625525

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.23150	4.91141	-1.32009
y	23.73569	-18.96354	4.77215
z	4.00439	-2.65247	1.35192
μ [Debye]			13.04607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31468724	Eh
Dispersion correction	-0.01169776	Eh
Final Single Point Energy	-934.23145305	Eh
CPCM Dielectric	-0.09385304	Eh
Nuclear Repulsion	941.43514278	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF179_orca
B	0.463765	-1.936081	-0.077684
F	-0.749778	-1.841209	-0.763013
F	0.751831	-3.274940	0.156607
F	1.486681	-1.338190	-0.807210
O	0.363748	-1.229022	1.240666
H	0.875823	-0.306711	1.334782
H	-0.587820	-1.109310	1.616223
H	0.750882	1.184735	-1.752708
H	-2.025947	-0.284528	-1.987611
O	-1.971986	-0.873423	2.144973
H	-1.882021	-0.568455	3.054798
O	1.520942	0.937967	1.533424
H	0.849529	1.616675	1.296554
H	-2.303000	-0.090746	1.641244
H	2.228951	1.046318	0.857167
O	0.114593	1.891244	-1.907075
H	-0.742456	1.426966	-2.045459
O	-2.308545	0.633895	-2.045760
H	-2.571047	0.854942	-1.131329
O	-0.391630	2.626842	0.606916
H	-0.176766	2.461638	-0.347623
H	-0.351940	3.580728	0.732993
O	3.395445	1.335171	-0.421164
H	3.337825	0.536938	-0.956842
H	2.961765	2.007501	-0.957739
O	-2.703241	1.244288	0.657908
H	-3.458625	1.761172	0.957130
H	-1.922820	1.842948	0.717493

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	F3	1.389395
B1	F4	1.391416
B1	O5	1.499327
B1	F2	1.396912
O5	H6	1.059120
O5	H7	1.029978
H8	O16	0.963249
H9	O18	0.962675
O10	H11	0.963785
O10	H14	0.987875
O12	H15	0.985058
O12	H13	0.983640
O16	H17	0.984498
O18	H19	0.976705
O20	H21	0.992272
O20	H22	0.963000
O23	H25	0.963337
O23	H24	0.963040
O26	H28	0.985394
O26	H27	0.962968

Solvation input


CPCM Dielectric	-0.09404741Eh
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	-934.31467306	Eh
Nuclear Repulsion	941.31491489	Eh
Electronic Energy	-1875.62958795	Eh
One Electron Energy	-3170.39043298	Eh
Two Electron Energy	1294.76084503	Eh
Potential Energy	-1862.83266507	Eh
Kinetic Energy	928.51799201	Eh
Virial Ratio	2.00624294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.27796	4.94748	-1.33048
y	23.74015	-18.96732	4.77283
z	4.00106	-2.65066	1.35040
μ [Debye]			13.05348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31467306	Eh
Dispersion correction	-0.01169496	Eh
Final Single Point Energy	-934.23148351	Eh
CPCM Dielectric	-0.09404741	Eh
Nuclear Repulsion	941.31491489	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF179_orca
B	0.474551	-1.934242	-0.078554
F	-0.731600	-1.845119	-0.774192
F	0.764883	-3.271199	0.167056
F	1.503608	-1.339670	-0.803272
O	0.361440	-1.219531	1.234868
H	0.876897	-0.299533	1.337393
H	-0.591411	-1.101214	1.607383
H	0.745123	1.189521	-1.760234
H	-2.032301	-0.285022	-1.977652
O	-1.978149	-0.878782	2.134477
H	-1.895503	-0.578748	3.045716
O	1.523427	0.945768	1.540638
H	0.852568	1.623632	1.297707
H	-2.313587	-0.095976	1.635176
H	2.229965	1.049663	0.862086
O	0.108499	1.896242	-1.910246
H	-0.749410	1.433588	-2.046473
O	-2.313798	0.633016	-2.038011
H	-2.576542	0.854844	-1.124057
O	-0.389408	2.625943	0.606051
H	-0.176958	2.460887	-0.348887
H	-0.347807	3.579536	0.732082
O	3.397132	1.321081	-0.423323
H	3.335741	0.522612	-0.956034
H	2.961902	1.989759	-0.962285
O	-2.704960	1.248701	0.663049
H	-3.457870	1.767525	0.964122
H	-1.922369	1.843995	0.722805

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	F3	1.389990
B1	F4	1.392009
B1	O5	1.499561
B1	F2	1.395226
O5	H6	1.059530
O5	H7	1.029899
H8	O16	0.962937
H9	O18	0.962121
O10	H11	0.962916
O10	H14	0.987221
O12	H15	0.985100
O12	H13	0.984158
O16	H17	0.984182
O18	H19	0.976501
O20	H21	0.992111
O20	H22	0.962785
O23	H25	0.962827
O23	H24	0.961823
O26	H28	0.985086
O26	H27	0.962651

Solvation input


CPCM Dielectric	-0.09406486Eh
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	-934.31460536	Eh
Nuclear Repulsion	941.04228885	Eh
Electronic Energy	-1875.35689420	Eh
One Electron Energy	-3169.83072345	Eh
Two Electron Energy	1294.47382925	Eh
Potential Energy	-1862.83818364	Eh
Kinetic Energy	928.52357829	Eh
Virial Ratio	2.00623681

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.41289	5.03906	-1.37383
y	23.73113	-18.96555	4.76557
z	3.99778	-2.65114	1.34663
μ [Debye]			13.06284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31460536	Eh
Dispersion correction	-0.011687	Eh
Final Single Point Energy	-934.23149948	Eh
CPCM Dielectric	-0.09406486	Eh
Nuclear Repulsion	941.04228885	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF179_orca
B	0.490728	-1.931513	-0.079548
F	-0.705847	-1.855070	-0.790665
F	0.786240	-3.264973	0.182241
F	1.527102	-1.339383	-0.797083
O	0.358238	-1.205374	1.226179
H	0.874324	-0.287064	1.336725
H	-0.597088	-1.091941	1.593653
H	0.740465	1.200063	-1.772606
H	-2.040316	-0.286502	-1.960750
O	-1.987919	-0.885856	2.116361
H	-1.914294	-0.603853	3.034514
O	1.526938	0.955125	1.549354
H	0.858084	1.633211	1.299032
H	-2.322500	-0.093805	1.631279
H	2.233156	1.051556	0.869526
O	0.096871	1.902200	-1.914836
H	-0.758470	1.433740	-2.045714
O	-2.323650	0.630536	-2.027830
H	-2.584162	0.858709	-1.114740
O	-0.385608	2.624756	0.605726
H	-0.178497	2.459931	-0.350544
H	-0.341747	3.578265	0.731572
O	3.399687	1.302990	-0.425786
H	3.332032	0.499867	-0.950949
H	2.962042	1.966357	-0.969470
O	-2.709601	1.257433	0.669702
H	-3.458716	1.779663	0.974199
H	-1.923544	1.848107	0.727455

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	F3	1.390675
B1	F4	1.392676
B1	O5	1.499918
B1	F2	1.394031
O5	H6	1.059178
O5	H7	1.029831
H8	O16	0.963036
H9	O18	0.962152
O10	H11	0.963302
O10	H14	0.987215
O12	H15	0.984992
O12	H13	0.984798
O16	H17	0.983968
O18	H19	0.976557
O20	H21	0.992227
O20	H22	0.962777
O23	H25	0.962902
O23	H24	0.961967
O26	H28	0.984945
O26	H27	0.962609

Solvation input


CPCM Dielectric	-0.09435217Eh
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	-934.31452346	Eh
Nuclear Repulsion	940.55752998	Eh
Electronic Energy	-1874.87205344	Eh
One Electron Energy	-3168.84935631	Eh
Two Electron Energy	1293.97730287	Eh
Potential Energy	-1862.83765528	Eh
Kinetic Energy	928.52313183	Eh
Virial Ratio	2.00623721

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.59926	5.18095	-1.41831
y	23.71841	-18.96382	4.75459
z	4.00073	-2.64647	1.35427
μ [Debye]			13.07279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31452346	Eh
Dispersion correction	-0.01167528	Eh
Final Single Point Energy	-934.23149654	Eh
CPCM Dielectric	-0.09435217	Eh
Nuclear Repulsion	940.55752998	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF179_orca
B	0.494728	-1.929050	-0.080025
F	-0.701326	-1.855951	-0.793041
F	0.791609	-3.261614	0.183253
F	1.531298	-1.335589	-0.795980
O	0.358536	-1.201956	1.224158
H	0.874445	-0.284428	1.336241
H	-0.597483	-1.091135	1.590432
H	0.739304	1.201859	-1.776092
H	-2.040677	-0.289352	-1.954823
O	-1.990026	-0.888134	2.109539
H	-1.919225	-0.612046	3.029988
O	1.527289	0.957199	1.549880
H	0.858728	1.635324	1.298975
H	-2.323403	-0.093235	1.627574
H	2.234850	1.052544	0.871600
O	0.093626	1.902716	-1.915739
H	-0.761055	1.432271	-2.044574
O	-2.325220	0.627459	-2.023902
H	-2.585936	0.858041	-1.111353
O	-0.384480	2.625183	0.605666
H	-0.179125	2.459932	-0.351080
H	-0.340341	3.578853	0.730992
O	3.400529	1.298771	-0.425977
H	3.329706	0.491305	-0.945281
H	2.962659	1.960121	-0.972398
O	-2.711340	1.261795	0.672073
H	-3.459485	1.785060	0.977640
H	-1.924267	1.851204	0.729124

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	F3	1.390389
B1	F4	1.392575
B1	O5	1.499369
B1	F2	1.394375
O5	H6	1.058576
O5	H7	1.029762
H8	O16	0.963121
H9	O18	0.962434
O10	H11	0.963568
O10	H14	0.987570
O12	H15	0.984783
O12	H13	0.984774
O16	H17	0.984071
O18	H19	0.976671
O20	H21	0.992392
O20	H22	0.962882
O23	H25	0.963167
O23	H24	0.962649
O26	H28	0.984958
O26	H27	0.962756

Solvation input


CPCM Dielectric	-0.09420708Eh
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	-934.31450451	Eh
Nuclear Repulsion	940.66157119	Eh
Electronic Energy	-1874.97607571	Eh
One Electron Energy	-3169.05677141	Eh
Two Electron Energy	1294.08069570	Eh
Potential Energy	-1862.83361440	Eh
Kinetic Energy	928.51910989	Eh
Virial Ratio	2.00624155

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.63780	5.21253	-1.42527
y	23.69289	-18.94953	4.74336
z	4.00796	-2.64650	1.36146
μ [Debye]			13.05614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31450451	Eh
Dispersion correction	-0.01167718	Eh
Final Single Point Energy	-934.23141337	Eh
CPCM Dielectric	-0.09420708	Eh
Nuclear Repulsion	940.66157119	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF179_orca
B	0.489213	-1.923982	-0.080295
F	-0.715648	-1.846044	-0.782572
F	0.783702	-3.258061	0.168871
F	1.518730	-1.324645	-0.799656
O	0.363105	-1.206538	1.227906
H	0.876177	-0.288484	1.334573
H	-0.592962	-1.098794	1.595166
H	0.740148	1.194998	-1.769675
H	-2.033001	-0.296760	-1.955684
O	-1.985672	-0.887201	2.109544
H	-1.909331	-0.605156	3.027842
O	1.524883	0.953065	1.542882
H	0.855072	1.631237	1.298165
H	-2.317590	-0.095313	1.619919
H	2.235247	1.050480	0.868557
O	0.096105	1.896622	-1.913634
H	-0.758824	1.425655	-2.042999
O	-2.319572	0.620534	-2.022577
H	-2.581653	0.851369	-1.110243
O	-0.385784	2.627689	0.605522
H	-0.178444	2.461137	-0.350985
H	-0.343461	3.581947	0.729823
O	3.399149	1.302111	-0.422363
H	3.330566	0.492567	-0.941777
H	2.964876	1.968747	-0.966444
O	-2.712203	1.265317	0.672467
H	-3.462402	1.787678	0.976085
H	-1.926466	1.857005	0.728534

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	F3	1.388731
B1	F4	1.391614
B1	O5	1.497337
B1	F2	1.396767
O5	H6	1.057092
O5	H7	1.029831
H8	O16	0.963220
H9	O18	0.963341
O10	H11	0.963664
O10	H14	0.988427
O12	H15	0.984287
O12	H13	0.984099
O16	H17	0.984606
O18	H19	0.976895
O20	H21	0.992792
O20	H22	0.963250
O23	H25	0.963857
O23	H24	0.964290
O26	H28	0.985201
O26	H27	0.963246

Solvation input


CPCM Dielectric	-0.09362680Eh
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	-934.31488284	Eh
Nuclear Repulsion	941.58739430	Eh
Electronic Energy	-1875.90227713	Eh
One Electron Energy	-3170.92761020	Eh
Two Electron Energy	1295.02533307	Eh
Potential Energy	-1862.83215219	Eh
Kinetic Energy	928.51726935	Eh
Virial Ratio	2.00624395

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54568	5.15679	-1.38888
y	23.63202	-18.89951	4.73251
z	4.02320	-2.65507	1.36813
μ [Debye]			13.00980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31488284	Eh
Dispersion correction	-0.01169795	Eh
Final Single Point Energy	-934.23150336	Eh
CPCM Dielectric	-0.0936268	Eh
Nuclear Repulsion	941.5873943	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF179_orca
B	0.492663	-1.924182	-0.080883
F	-0.708481	-1.848575	-0.788824
F	0.788055	-3.257572	0.173890
F	1.525257	-1.327222	-0.798502
O	0.361342	-1.202937	1.225431
H	0.875828	-0.285302	1.335122
H	-0.595363	-1.094697	1.590894
H	0.738887	1.197360	-1.772439
H	-2.035115	-0.296808	-1.950513
O	-1.988431	-0.888354	2.105648
H	-1.914567	-0.611762	3.025877
O	1.526188	0.956061	1.545690
H	0.856952	1.634121	1.297978
H	-2.320741	-0.093642	1.621561
H	2.235379	1.050843	0.869404
O	0.093654	1.898271	-1.914409
H	-0.760986	1.426791	-2.042718
O	-2.321524	0.619935	-2.020320
H	-2.583434	0.852859	-1.108600
O	-0.385440	2.627455	0.605293
H	-0.179186	2.460948	-0.351314
H	-0.342009	3.581506	0.729647
O	3.400400	1.297564	-0.423013
H	3.331067	0.489395	-0.942888
H	2.964659	1.962877	-0.966928
O	-2.712901	1.266315	0.673589
H	-3.461977	1.789313	0.978250
H	-1.926242	1.856601	0.729948

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	F3	1.389278
B1	F4	1.391973
B1	O5	1.497964
B1	F2	1.396296
O5	H6	1.057725
O5	H7	1.029837
H8	O16	0.963202
H9	O18	0.962975
O10	H11	0.963733
O10	H14	0.988098
O12	H15	0.984529
O12	H13	0.984380
O16	H17	0.984462
O18	H19	0.976772
O20	H21	0.992654
O20	H22	0.963101
O23	H25	0.963512
O23	H24	0.963439
O26	H28	0.985112
O26	H27	0.963047

Solvation input


CPCM Dielectric	-0.09384001Eh
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	-934.31484884	Eh
Nuclear Repulsion	941.35963780	Eh
Electronic Energy	-1875.67448664	Eh
One Electron Energy	-3170.46427933	Eh
Two Electron Energy	1294.78979269	Eh
Potential Energy	-1862.83296589	Eh
Kinetic Energy	928.51811705	Eh
Virial Ratio	2.00624299

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.59309	5.19064	-1.40245
y	23.64089	-18.90591	4.73498
z	4.02786	-2.65645	1.37141
μ [Debye]			13.02721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31484884	Eh
Dispersion correction	-0.01169338	Eh
Final Single Point Energy	-934.23153726	Eh
CPCM Dielectric	-0.09384001	Eh
Nuclear Repulsion	941.3596378	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF179_orca
B	0.491017	-1.923845	-0.082669
F	-0.711986	-1.848843	-0.787240
F	0.790388	-3.257489	0.168728
F	1.520009	-1.324178	-0.803489
O	0.361875	-1.203794	1.225002
H	0.875453	-0.284396	1.334496
H	-0.594420	-1.094831	1.591901
H	0.740148	1.198812	-1.772174
H	-2.032885	-0.297214	-1.947334
O	-1.988539	-0.888386	2.105228
H	-1.916951	-0.611634	3.025541
O	1.526200	0.957304	1.546690
H	0.857714	1.635905	1.298029
H	-2.320382	-0.093309	1.622343
H	2.236548	1.054523	0.871399
O	0.093037	1.898013	-1.914226
H	-0.760712	1.424640	-2.040791
O	-2.321350	0.618227	-2.019281
H	-2.583811	0.851588	-1.108091
O	-0.385962	2.628460	0.604824
H	-0.180493	2.461006	-0.351587
H	-0.342524	3.582453	0.728087
O	3.403148	1.297865	-0.422090
H	3.330199	0.487334	-0.936562
H	2.967840	1.959098	-0.970651
O	-2.712151	1.265512	0.673549
H	-3.461392	1.787804	0.978243
H	-1.926080	1.856527	0.728927

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	F3	1.389759
B1	F4	1.392123
B1	O5	1.498384
B1	F2	1.396160
O5	H6	1.058794
O5	H7	1.030043
H8	O16	0.963231
H9	O18	0.962507
O10	H11	0.963687
O10	H14	0.987646
O12	H15	0.984918
O12	H13	0.984482
O16	H17	0.984372
O18	H19	0.976530
O20	H21	0.992462
O20	H22	0.962904
O23	H25	0.963141
O23	H24	0.962789
O26	H28	0.985024
O26	H27	0.962803

Solvation input


CPCM Dielectric	-0.09387771Eh
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	-934.31484421	Eh
Nuclear Repulsion	941.33967957	Eh
Electronic Energy	-1875.65452378	Eh
One Electron Energy	-3170.41241956	Eh
Two Electron Energy	1294.75789579	Eh
Potential Energy	-1862.83292954	Eh
Kinetic Energy	928.51808533	Eh
Virial Ratio	2.00624302

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.57630	5.17631	-1.39999
y	23.63391	-18.90120	4.73272
z	4.05307	-2.67235	1.38073
μ [Debye]			13.02656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31484421	Eh
Dispersion correction	-0.01169393	Eh
Final Single Point Energy	-934.23154309	Eh
CPCM Dielectric	-0.09387771	Eh
Nuclear Repulsion	941.33967957	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF179_orca
B	0.491017	-1.923845	-0.082669
F	-0.711986	-1.848843	-0.787240
F	0.790388	-3.257489	0.168728
F	1.520009	-1.324178	-0.803489
O	0.361875	-1.203794	1.225002
H	0.875453	-0.284396	1.334496
H	-0.594420	-1.094831	1.591901
H	0.740148	1.198812	-1.772174
H	-2.032885	-0.297214	-1.947334
O	-1.988539	-0.888386	2.105228
H	-1.916951	-0.611634	3.025541
O	1.526200	0.957304	1.546690
H	0.857714	1.635905	1.298029
H	-2.320382	-0.093309	1.622343
H	2.236548	1.054523	0.871399
O	0.093037	1.898013	-1.914226
H	-0.760712	1.424640	-2.040791
O	-2.321350	0.618227	-2.019281
H	-2.583811	0.851588	-1.108091
O	-0.385962	2.628460	0.604824
H	-0.180493	2.461006	-0.351587
H	-0.342524	3.582453	0.728087
O	3.403148	1.297865	-0.422090
H	3.330199	0.487334	-0.936562
H	2.967840	1.959098	-0.970651
O	-2.712151	1.265512	0.673549
H	-3.461392	1.787804	0.978243
H	-1.926080	1.856527	0.728927

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	F3	1.389759
B1	F4	1.392123
B1	O5	1.498384
B1	F2	1.396160
O5	H6	1.058794
O5	H7	1.030043
H8	O16	0.963231
H9	O18	0.962507
O10	H11	0.963687
O10	H14	0.987646
O12	H15	0.984918
O12	H13	0.984482
O16	H17	0.984372
O18	H19	0.976530
O20	H21	0.992462
O20	H22	0.962904
O23	H25	0.963141
O23	H24	0.962789
O26	H28	0.985024
O26	H27	0.962803

Solvation input


CPCM Dielectric	-0.09385311Eh
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	-934.31482364	Eh
Nuclear Repulsion	941.33967957	Eh
Electronic Energy	-1875.65450320	Eh
One Electron Energy	-3170.41224325	Eh
Two Electron Energy	1294.75774005	Eh
Potential Energy	-1862.83289008	Eh
Kinetic Energy	928.51806645	Eh
Virial Ratio	2.00624302

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.57630	5.17621	-1.40009
y	23.63391	-18.90148	4.73244
z	4.05307	-2.67248	1.38060
μ [Debye]			13.02588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31482364	Eh
Dispersion correction	-0.01169393	Eh
Final Single Point Energy	-934.23152252	Eh
CPCM Dielectric	-0.09385311	Eh
Nuclear Repulsion	941.33967957	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF179_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495867
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 )

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