/9H2O/7H2O-OH-H3O-BF3/water CONF220

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF220_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497618
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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 )

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF220_orca
B	0.094217	-1.176735	1.552056
F	-0.867311	-0.839442	0.593579
F	-0.531810	-1.815361	2.630289
F	1.013030	-2.099202	0.984120
O	0.767036	0.048439	1.947024
H	1.458441	-0.103827	2.601162
H	-1.217043	3.070253	1.414213
H	-0.268456	-2.100146	-2.323950
O	-1.438297	3.589846	0.598021
H	-0.686853	2.949633	-0.521277
O	-0.619998	-3.398860	-1.249910
H	-1.474712	-3.148307	-0.882091
H	-1.069882	4.468290	0.744404
H	0.001892	-3.195121	-0.539455
O	-0.010260	-1.312068	-2.860024
H	-0.026136	-1.601606	-3.778650
O	1.813496	1.384319	-0.255699
H	2.081059	0.622927	-0.827503
H	1.484668	0.961525	0.564295
O	2.441298	-0.804948	-1.705650
H	2.423245	-1.448445	-0.988900
H	1.608529	-0.971101	-2.192930
O	-1.671073	0.714902	-2.284939
H	-1.090793	-0.046421	-2.529234
H	-2.213016	0.390288	-1.556349
O	-0.163837	2.494733	-1.284417
H	0.669522	2.017731	-0.861090
H	-0.771055	1.775522	-1.696132
O	-0.830293	2.156788	2.754968
H	-0.258166	1.412329	2.475973
H	-1.651914	1.734808	3.029714

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	F4	1.420463
B1	O5	1.452493
B1	F2	1.398921
B1	F3	1.400835
O5	H6	0.963910
H7	O9	0.992522
H8	O15	0.987475
O9	H13	0.963754
H10	O26	1.030952
O11	H12	0.963641
O11	H14	0.965921
O15	H16	0.963306
O17	H19	0.979425
O17	H18	0.989074
O20	H21	0.963403
O20	H22	0.979057
O23	H24	0.987936
O23	H25	0.964324
O26	H27	1.049392
O26	H28	1.027369
O29	H30	0.979483
O29	H31	0.963646

Solvation input


CPCM Dielectric	-0.07870447Eh
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	-1010.60742608	Eh
Nuclear Repulsion	1076.73799816	Eh
Electronic Energy	-2087.34542425	Eh
One Electron Energy	-3546.23201998	Eh
Two Electron Energy	1458.88659573	Eh
Potential Energy	-2014.93115472	Eh
Kinetic Energy	1004.32372864	Eh
Virial Ratio	2.00625665

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48875	-0.54120	-1.02995
y	12.80409	-12.28617	0.51792
z	-13.65221	12.69628	-0.95593
μ [Debye]			3.80663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60742608	Eh
Dispersion correction	-0.01285851	Eh
Final Single Point Energy	-1010.51653761	Eh
CPCM Dielectric	-0.07870447	Eh
Nuclear Repulsion	1076.73799816	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF220_orca
B	0.091770	-1.178847	1.553283
F	-0.870377	-0.844292	0.594764
F	-0.533937	-1.813837	2.635297
F	1.009086	-2.104704	0.986826
O	0.764525	0.049343	1.945082
H	1.455951	-0.099080	2.599386
H	-1.214994	3.070514	1.413136
H	-0.268188	-2.100978	-2.325718
O	-1.437969	3.589371	0.596475
H	-0.683622	2.954115	-0.523343
O	-0.615400	-3.399739	-1.252074
H	-1.471987	-3.153986	-0.886175
H	-1.069785	4.467536	0.743283
H	0.003569	-3.194286	-0.540199
O	-0.010527	-1.311615	-2.860019
H	-0.025304	-1.599583	-3.779054
O	1.814597	1.383968	-0.256079
H	2.080983	0.621581	-0.826954
H	1.486217	0.962387	0.565137
O	2.441073	-0.802949	-1.707998
H	2.423373	-1.447010	-0.991955
H	1.607645	-0.970628	-2.194128
O	-1.673210	0.714914	-2.283777
H	-1.091859	-0.045376	-2.528539
H	-2.211417	0.389065	-1.553818
O	-0.162487	2.494382	-1.285496
H	0.669105	2.015400	-0.860757
H	-0.772676	1.775985	-1.694071
O	-0.829490	2.157783	2.755132
H	-0.258566	1.411519	2.479702
H	-1.650542	1.739799	3.034284

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	F4	1.421110
B1	O5	1.454151
B1	F2	1.398718
B1	F3	1.401954
O5	H6	0.963438
H7	O9	0.992908
H8	O15	0.987401
O9	H13	0.963476
H10	O26	1.031413
O11	H12	0.963337
O11	H14	0.965453
O15	H16	0.963208
O17	H19	0.979775
O17	H18	0.988986
O20	H21	0.963247
O20	H22	0.979306
O23	H24	0.987886
O23	H25	0.963683
O26	H27	1.049463
O26	H28	1.027306
O29	H30	0.979145
O29	H31	0.962685

Solvation input


CPCM Dielectric	-0.07879832Eh
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	-1010.60733969	Eh
Nuclear Repulsion	1076.42705004	Eh
Electronic Energy	-2087.03438973	Eh
One Electron Energy	-3545.60695874	Eh
Two Electron Energy	1458.57256901	Eh
Potential Energy	-2014.92913198	Eh
Kinetic Energy	1004.32179229	Eh
Virial Ratio	2.00625850

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46197	-0.56187	-1.02385
y	12.83051	-12.30445	0.52606
z	-13.66632	12.71573	-0.95058
μ [Debye]			3.79452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60733969	Eh
Dispersion correction	-0.01285222	Eh
Final Single Point Energy	-1010.51652324	Eh
CPCM Dielectric	-0.07879832	Eh
Nuclear Repulsion	1076.42705004	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF220_orca
B	0.086479	-1.181812	1.555221
F	-0.875972	-0.849581	0.597001
F	-0.537551	-1.817965	2.639175
F	1.005071	-2.107012	0.988455
O	0.757658	0.049816	1.946641
H	1.450373	-0.094507	2.599886
H	-1.213023	3.072495	1.413882
H	-0.266069	-2.102870	-2.326345
O	-1.435127	3.589931	0.595616
H	-0.685200	2.952813	-0.524972
O	-0.609998	-3.403917	-1.255843
H	-1.465505	-3.157309	-0.888960
H	-1.063798	4.466723	0.741725
H	0.010270	-3.199113	-0.545330
O	-0.010547	-1.312143	-2.859809
H	-0.025775	-1.599001	-3.779082
O	1.814387	1.383184	-0.254069
H	2.080650	0.621527	-0.826235
H	1.482288	0.960272	0.565424
O	2.440240	-0.798392	-1.712037
H	2.422850	-1.444806	-0.998245
H	1.605988	-0.967079	-2.197196
O	-1.675115	0.714282	-2.281869
H	-1.095528	-0.047699	-2.524671
H	-2.212858	0.389716	-1.551509
O	-0.161320	2.494729	-1.286881
H	0.673782	2.020200	-0.863340
H	-0.768317	1.772768	-1.693054
O	-0.827516	2.162366	2.759641
H	-0.256644	1.417589	2.480712
H	-1.648530	1.745574	3.037723

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	F4	1.421629
B1	O5	1.456227
B1	F2	1.398168
B1	F3	1.403232
O5	H6	0.963022
H7	O9	0.993292
H8	O15	0.987484
O9	H13	0.963326
H10	O26	1.031890
O11	H12	0.962970
O11	H14	0.965145
O15	H16	0.963111
O17	H19	0.980160
O17	H18	0.989137
O20	H21	0.963147
O20	H22	0.979699
O23	H24	0.987668
O23	H25	0.963295
O26	H27	1.049743
O26	H28	1.026961
O29	H30	0.978973
O29	H31	0.961826

Solvation input


CPCM Dielectric	-0.07895372Eh
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	-1010.60717952	Eh
Nuclear Repulsion	1075.90294623	Eh
Electronic Energy	-2086.51012575	Eh
One Electron Energy	-3544.54287426	Eh
Two Electron Energy	1458.03274851	Eh
Potential Energy	-2014.92362727	Eh
Kinetic Energy	1004.31644775	Eh
Virial Ratio	2.00626369

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41408	-0.59699	-1.01107
y	12.86357	-12.33023	0.53333
z	-13.69356	12.72854	-0.96502
μ [Debye]			3.80250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60717952	Eh
Dispersion correction	-0.01284299	Eh
Final Single Point Energy	-1010.51648802	Eh
CPCM Dielectric	-0.07895372	Eh
Nuclear Repulsion	1075.90294623	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF220_orca
B	0.083492	-1.182908	1.555809
F	-0.878583	-0.851224	0.597484
F	-0.540479	-1.818768	2.640183
F	1.002582	-2.107913	0.989807
O	0.754919	0.049099	1.946891
H	1.447643	-0.094428	2.600399
H	-1.211506	3.073239	1.412947
H	-0.265287	-2.103103	-2.326084
O	-1.433502	3.590607	0.594660
H	-0.683705	2.954083	-0.525329
O	-0.605295	-3.406183	-1.257576
H	-1.461866	-3.161640	-0.891604
H	-1.062663	4.467579	0.741600
H	0.013755	-3.200671	-0.546072
O	-0.010505	-1.312213	-2.859789
H	-0.025848	-1.599258	-3.779018
O	1.814058	1.382300	-0.253780
H	2.080590	0.621274	-0.826816
H	1.482619	0.958691	0.565609
O	2.439923	-0.796463	-1.714728
H	2.422549	-1.443167	-1.001128
H	1.605215	-0.965131	-2.199334
O	-1.676106	0.713846	-2.280014
H	-1.095684	-0.046936	-2.524244
H	-2.212322	0.387551	-1.549063
O	-0.160154	2.494772	-1.286860
H	0.671438	2.016010	-0.861401
H	-0.769924	1.776006	-1.694064
O	-0.825472	2.165459	2.760287
H	-0.256961	1.418650	2.481698
H	-1.647251	1.751627	3.041211

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	F4	1.421520
B1	O5	1.456572
B1	F2	1.397852
B1	F3	1.403398
O5	H6	0.963088
H7	O9	0.993250
H8	O15	0.987553
O9	H13	0.963428
H10	O26	1.031989
O11	H12	0.963042
O11	H14	0.965244
O15	H16	0.963126
O17	H19	0.980150
O17	H18	0.989227
O20	H21	0.963199
O20	H22	0.979811
O23	H24	0.987587
O23	H25	0.963476
O26	H27	1.049654
O26	H28	1.026771
O29	H30	0.979051
O29	H31	0.962027

Solvation input


CPCM Dielectric	-0.07899454Eh
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	-1010.60715065	Eh
Nuclear Repulsion	1075.75893293	Eh
Electronic Energy	-2086.36608357	Eh
One Electron Energy	-3544.25691022	Eh
Two Electron Energy	1457.89082664	Eh
Potential Energy	-2014.92249336	Eh
Kinetic Energy	1004.31534271	Eh
Virial Ratio	2.00626477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39321	-0.62047	-1.01369
y	12.87336	-12.33863	0.53473
z	-13.69903	12.73520	-0.96384
μ [Debye]			3.80631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60715065	Eh
Dispersion correction	-0.01283988	Eh
Final Single Point Energy	-1010.51648117	Eh
CPCM Dielectric	-0.07899454	Eh
Nuclear Repulsion	1075.75893293	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF220_orca
B	0.076288	-1.186156	1.557342
F	-0.886706	-0.858225	0.599471
F	-0.546253	-1.818165	2.644491
F	0.996009	-2.111634	0.994312
O	0.747613	0.046803	1.944735
H	1.440617	-0.094700	2.598998
H	-1.205517	3.075987	1.411260
H	-0.260764	-2.106076	-2.328199
O	-1.429499	3.592074	0.593085
H	-0.678669	2.956607	-0.524640
O	-0.593225	-3.410962	-1.261802
H	-1.453250	-3.173977	-0.897924
H	-1.059622	4.469944	0.739130
H	0.021992	-3.203203	-0.547127
O	-0.011320	-1.311776	-2.859665
H	-0.025004	-1.596207	-3.779857
O	1.812527	1.380419	-0.252668
H	2.077852	0.619455	-0.826628
H	1.477399	0.957359	0.565122
O	2.438021	-0.791201	-1.720546
H	2.425321	-1.440970	-1.009339
H	1.602896	-0.961790	-2.204030
O	-1.679176	0.712703	-2.274829
H	-1.098207	-0.046470	-2.522086
H	-2.211940	0.384988	-1.541345
O	-0.158509	2.494967	-1.287462
H	0.673047	2.015693	-0.862431
H	-0.770677	1.776954	-1.690848
O	-0.821122	2.172658	2.760899
H	-0.259313	1.419409	2.485158
H	-1.645050	1.766304	3.049158

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	F4	1.421056
B1	O5	1.456344
B1	F2	1.397288
B1	F3	1.403170
O5	H6	0.963503
H7	O9	0.992937
H8	O15	0.987720
O9	H13	0.963740
H10	O26	1.032267
O11	H12	0.963438
O11	H14	0.965617
O15	H16	0.963245
O17	H19	0.979832
O17	H18	0.989391
O20	H21	0.963419
O20	H22	0.979944
O23	H24	0.987423
O23	H25	0.963968
O26	H27	1.049686
O26	H28	1.026164
O29	H30	0.979309
O29	H31	0.962847

Solvation input


CPCM Dielectric	-0.07907228Eh
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	-1010.60719568	Eh
Nuclear Repulsion	1075.48544196	Eh
Electronic Energy	-2086.09263764	Eh
One Electron Energy	-3543.72491530	Eh
Two Electron Energy	1457.63227767	Eh
Potential Energy	-2014.92172571	Eh
Kinetic Energy	1004.31453003	Eh
Virial Ratio	2.00626563

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33044	-0.67194	-1.00238
y	12.90226	-12.36391	0.53835
z	-13.72076	12.75874	-0.96201
μ [Debye]			3.78724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60719568	Eh
Dispersion correction	-0.01283189	Eh
Final Single Point Energy	-1010.51653738	Eh
CPCM Dielectric	-0.07907228	Eh
Nuclear Repulsion	1075.48544196	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF220_orca
B	0.065849	-1.191835	1.559085
F	-0.898845	-0.870225	0.601213
F	-0.554872	-1.820841	2.648698
F	0.986482	-2.117262	0.998428
O	0.734415	0.043757	1.942174
H	1.427890	-0.094764	2.596630
H	-1.201385	3.082255	1.410496
H	-0.256028	-2.107892	-2.329597
O	-1.421779	3.598196	0.591099
H	-0.676178	2.959753	-0.526110
O	-0.573790	-3.418253	-1.267159
H	-1.438435	-3.193231	-0.906100
H	-1.049381	4.475077	0.736630
H	0.035714	-3.205124	-0.548941
O	-0.011768	-1.310930	-2.859902
H	-0.025224	-1.593250	-3.780734
O	1.809606	1.377014	-0.250377
H	2.075678	0.618150	-0.827343
H	1.472356	0.951567	0.565116
O	2.436112	-0.783874	-1.728623
H	2.430635	-1.438645	-1.021854
H	1.599179	-0.955049	-2.209344
O	-1.684039	0.710479	-2.267520
H	-1.102641	-0.047484	-2.516475
H	-2.210290	0.383675	-1.528957
O	-0.156712	2.494601	-1.288139
H	0.671607	2.012326	-0.859412
H	-0.770932	1.778012	-1.688895
O	-0.814948	2.184053	2.762339
H	-0.262506	1.424220	2.485472
H	-1.639873	1.786369	3.059926

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	F4	1.420675
B1	O5	1.456168
B1	F2	1.396992
B1	F3	1.402925
O5	H6	0.963539
H7	O9	0.993066
H8	O15	0.987945
O9	H13	0.963732
H10	O26	1.032908
O11	H12	0.963644
O11	H14	0.965793
O15	H16	0.963233
O17	H19	0.979679
O17	H18	0.989727
O20	H21	0.963472
O20	H22	0.980230
O23	H24	0.987173
O23	H25	0.963959
O26	H27	1.050004
O26	H28	1.025364
O29	H30	0.979384
O29	H31	0.962918

Solvation input


CPCM Dielectric	-0.07918409Eh
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	-1010.60719092	Eh
Nuclear Repulsion	1075.05117458	Eh
Electronic Energy	-2085.65836550	Eh
One Electron Energy	-3542.86181116	Eh
Two Electron Energy	1457.20344566	Eh
Potential Energy	-2014.92547435	Eh
Kinetic Energy	1004.31828344	Eh
Virial Ratio	2.00626187

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23946	-0.74679	-0.98625
y	12.95759	-12.41072	0.54687
z	-13.73986	12.78459	-0.95527
μ [Debye]			3.75662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60719092	Eh
Dispersion correction	-0.01282173	Eh
Final Single Point Energy	-1010.51654119	Eh
CPCM Dielectric	-0.07918409	Eh
Nuclear Repulsion	1075.05117458	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF220_orca
B	0.065849	-1.191835	1.559085
F	-0.898845	-0.870225	0.601213
F	-0.554872	-1.820841	2.648698
F	0.986482	-2.117262	0.998428
O	0.734415	0.043757	1.942174
H	1.427890	-0.094764	2.596630
H	-1.201385	3.082255	1.410496
H	-0.256028	-2.107892	-2.329597
O	-1.421779	3.598196	0.591099
H	-0.676178	2.959753	-0.526110
O	-0.573790	-3.418253	-1.267159
H	-1.438435	-3.193231	-0.906100
H	-1.049381	4.475077	0.736630
H	0.035714	-3.205124	-0.548941
O	-0.011768	-1.310930	-2.859902
H	-0.025224	-1.593250	-3.780734
O	1.809606	1.377014	-0.250377
H	2.075678	0.618150	-0.827343
H	1.472356	0.951567	0.565116
O	2.436112	-0.783874	-1.728623
H	2.430635	-1.438645	-1.021854
H	1.599179	-0.955049	-2.209344
O	-1.684039	0.710479	-2.267520
H	-1.102641	-0.047484	-2.516475
H	-2.210290	0.383675	-1.528957
O	-0.156712	2.494601	-1.288139
H	0.671607	2.012326	-0.859412
H	-0.770932	1.778012	-1.688895
O	-0.814948	2.184053	2.762339
H	-0.262506	1.424220	2.485472
H	-1.639873	1.786369	3.059926

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	F4	1.420675
B1	O5	1.456168
B1	F2	1.396992
B1	F3	1.402925
O5	H6	0.963539
H7	O9	0.993066
H8	O15	0.987945
O9	H13	0.963732
H10	O26	1.032908
O11	H12	0.963644
O11	H14	0.965793
O15	H16	0.963233
O17	H19	0.979679
O17	H18	0.989727
O20	H21	0.963472
O20	H22	0.980230
O23	H24	0.987173
O23	H25	0.963959
O26	H27	1.050004
O26	H28	1.025364
O29	H30	0.979384
O29	H31	0.962918

Solvation input


CPCM Dielectric	-0.07918368Eh
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	-1010.60717834	Eh
Nuclear Repulsion	1075.05117458	Eh
Electronic Energy	-2085.65835292	Eh
One Electron Energy	-3542.86103947	Eh
Two Electron Energy	1457.20268655	Eh
Potential Energy	-2014.92468587	Eh
Kinetic Energy	1004.31750753	Eh
Virial Ratio	2.00626263

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23946	-0.74672	-0.98618
y	12.95759	-12.41062	0.54697
z	-13.73986	12.78457	-0.95529
μ [Debye]			3.75662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60717834	Eh
Dispersion correction	-0.01282173	Eh
Final Single Point Energy	-1010.51652861	Eh
CPCM Dielectric	-0.07918368	Eh
Nuclear Repulsion	1075.05117458	Eh

Report data

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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