/7H2O/7H2O-BF3/water CONF139

Title:	/7H2O/7H2O-BF3/water CONF139_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496369
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF139_orca
O	0.547026	1.481883	1.668459
H	1.500492	1.220969	1.245179
H	0.237182	2.345211	1.241137
H	2.654370	-0.108090	0.419170
O	1.046458	-2.061114	-2.301730
H	0.664964	-1.174320	-2.360080
O	-1.157257	-0.221427	0.740457
H	-0.120632	0.787007	1.358049
H	0.352057	-2.576836	-1.874297
H	-1.901551	-0.297266	1.349494
O	2.707480	0.862415	0.681755
H	3.389640	0.910574	1.362571
O	0.317344	-2.510145	1.437941
H	0.020150	-3.209126	0.847049
H	-0.223014	-1.739244	1.185576
O	-0.358440	3.597067	0.473575
H	-1.278950	3.352237	0.319126
H	0.044253	3.557360	-0.402592
O	2.531907	-1.660380	0.062587
H	2.140254	-1.761560	-0.826259
H	1.818769	-1.991935	0.650901
B	-1.593198	0.090328	-0.628764
F	-0.449120	0.457830	-1.356299
F	-2.188793	-1.017052	-1.240530
F	-2.513017	1.143680	-0.627934

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.011901
O1	H2	1.075332
O1	H8	1.012410
H4	O11	1.006803
O5	H6	0.967133
O5	H9	0.964811
O7	B22	1.470375
O7	H10	0.964703
O11	H12	0.964973
O13	H14	0.962316
O13	H15	0.974661
O16	H17	0.964953
O16	H18	0.965094
O19	H21	0.982145
O19	H20	0.976564
B22	F23	1.404735
B22	F24	1.398314
B22	F25	1.398434

Solvation input


CPCM Dielectric	-0.07761687Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01771343	Eh
Nuclear Repulsion	800.25503199	Eh
Electronic Energy	-1658.27274542	Eh
One Electron Energy	-2783.49580763	Eh
Two Electron Energy	1125.22306221	Eh
Potential Energy	-1710.72411737	Eh
Kinetic Energy	852.70640394	Eh
Virial Ratio	2.00622877

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.56203	-15.12370	0.43832
y	-1.42030	2.41254	0.99224
z	8.70583	-7.04635	1.65948
μ [Debye]			5.03928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01771343	Eh
Dispersion correction	-0.00991044	Eh
Final Single Point Energy	-857.94614921	Eh
CPCM Dielectric	-0.07761687	Eh
Nuclear Repulsion	800.25503199	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF139_orca
O	0.546744	1.481191	1.666219
H	1.499537	1.215897	1.245523
H	0.239852	2.343866	1.234921
H	2.656060	-0.111335	0.419972
O	1.047233	-2.041857	-2.304304
H	0.647953	-1.163984	-2.329325
O	-1.159801	-0.222324	0.740163
H	-0.122529	0.785770	1.357712
H	0.372020	-2.581952	-1.877839
H	-1.903460	-0.297605	1.350156
O	2.707265	0.859476	0.680748
H	3.389233	0.909555	1.361099
O	0.318443	-2.510915	1.439362
H	0.021398	-3.210474	0.848715
H	-0.225268	-1.741230	1.188917
O	-0.356276	3.595455	0.471042
H	-1.276692	3.352718	0.313213
H	0.047538	3.560640	-0.404280
O	2.533920	-1.662543	0.061232
H	2.143413	-1.761402	-0.828306
H	1.819173	-1.993916	0.647466
B	-1.596025	0.089431	-0.629458
F	-0.451824	0.454876	-1.358394
F	-2.194881	-1.016747	-1.240895
F	-2.514654	1.145479	-0.629137

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.012131
O1	H2	1.074793
O1	H8	1.013269
H4	O11	1.006529
O5	H6	0.964734
O5	H9	0.964099
O7	B22	1.470831
O7	H10	0.964773
O11	H12	0.964607
O13	H14	0.962540
O13	H15	0.975069
O16	H17	0.964882
O16	H18	0.964607
O19	H21	0.982009
O19	H20	0.976497
B22	F23	1.405024
B22	F24	1.398611
B22	F25	1.399685

Solvation input


CPCM Dielectric	-0.07781639Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01792093	Eh
Nuclear Repulsion	800.26740797	Eh
Electronic Energy	-1658.28532890	Eh
One Electron Energy	-2783.49921469	Eh
Two Electron Energy	1125.21388579	Eh
Potential Energy	-1710.72515878	Eh
Kinetic Energy	852.70723785	Eh
Virial Ratio	2.00622803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.59199	-15.15111	0.44088
y	-1.43303	2.40512	0.97209
z	8.73182	-7.04364	1.68818
μ [Debye]			5.07678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01792093	Eh
Dispersion correction	-0.00991236	Eh
Final Single Point Energy	-857.94624449	Eh
CPCM Dielectric	-0.07781639	Eh
Nuclear Repulsion	800.26740797	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF139_orca
O	0.546601	1.476345	1.658380
H	1.496092	1.215022	1.231510
H	0.235139	2.340065	1.230343
H	2.660141	-0.121272	0.420929
O	1.048899	-1.989442	-2.303707
H	0.606981	-1.129409	-2.250217
O	-1.166853	-0.224755	0.738459
H	-0.123618	0.778932	1.352643
H	0.415485	-2.590856	-1.888873
H	-1.908063	-0.299183	1.351739
O	2.710156	0.850001	0.678984
H	3.387717	0.901634	1.363097
O	0.321338	-2.512976	1.443040
H	0.025076	-3.215078	0.854610
H	-0.226014	-1.745902	1.191471
O	-0.347398	3.590183	0.461891
H	-1.267975	3.353536	0.295726
H	0.060500	3.565168	-0.411416
O	2.542045	-1.671460	0.060241
H	2.152044	-1.756873	-0.831079
H	1.822323	-1.999601	0.641915
B	-1.606359	0.086151	-0.630649
F	-0.462614	0.447032	-1.364281
F	-2.212231	-1.017753	-1.239747
F	-2.521067	1.148568	-0.630517

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.013033
O1	H2	1.073332
O1	H8	1.014423
H4	O11	1.006213
O5	H6	0.968406
O5	H9	0.966954
O7	B22	1.471151
O7	H10	0.964906
O11	H12	0.964243
O13	H14	0.962792
O13	H15	0.975338
O16	H17	0.964922
O16	H18	0.964195
O19	H21	0.981846
O19	H20	0.976651
B22	F23	1.405917
B22	F24	1.398816
B22	F25	1.401935

Solvation input


CPCM Dielectric	-0.07828562Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01853669	Eh
Nuclear Repulsion	800.33512069	Eh
Electronic Energy	-1658.35365738	Eh
One Electron Energy	-2783.59242625	Eh
Two Electron Energy	1125.23876886	Eh
Potential Energy	-1710.70343061	Eh
Kinetic Energy	852.68489392	Eh
Virial Ratio	2.00625512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.68120	-15.25137	0.42983
y	-1.44241	2.38492	0.94251
z	8.78005	-7.03646	1.74360
μ [Debye]			5.15503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01853669	Eh
Dispersion correction	-0.00992086	Eh
Final Single Point Energy	-857.94641857	Eh
CPCM Dielectric	-0.07828562	Eh
Nuclear Repulsion	800.33512069	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF139_orca
O	0.542988	1.470100	1.646280
H	1.493399	1.198033	1.232914
H	0.241415	2.332649	1.206258
H	2.668947	-0.132921	0.422392
O	1.050352	-1.923357	-2.290532
H	0.566582	-1.085654	-2.157203
O	-1.176823	-0.228289	0.734084
H	-0.129260	0.773172	1.342472
H	0.456868	-2.589168	-1.904158
H	-1.913210	-0.303450	1.353240
O	2.713587	0.838935	0.679293
H	3.388512	0.894064	1.365536
O	0.327353	-2.515184	1.445406
H	0.030368	-3.221696	0.862534
H	-0.223616	-1.751944	1.191431
O	-0.337091	3.584092	0.449652
H	-1.256694	3.351832	0.271432
H	0.078410	3.573943	-0.420696
O	2.555937	-1.683381	0.060670
H	2.163531	-1.745548	-0.832477
H	1.831240	-2.008630	0.637557
B	-1.625662	0.081414	-0.631611
F	-0.484831	0.438138	-1.374912
F	-2.239658	-1.019884	-1.236191
F	-2.534350	1.150821	-0.628869

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.014178
O1	H2	1.071528
O1	H8	1.014852
H4	O11	1.006228
O5	H6	0.976502
O5	H9	0.972015
O7	B22	1.470542
O7	H10	0.965023
O11	H12	0.964102
O13	H14	0.962860
O13	H15	0.974990
O16	H17	0.965079
O16	H18	0.964495
O19	H21	0.981719
O19	H20	0.977527
B22	F23	1.407567
B22	F24	1.398344
B22	F25	1.403336

Solvation input


CPCM Dielectric	-0.07885526Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01914452	Eh
Nuclear Repulsion	800.40359107	Eh
Electronic Energy	-1658.42273559	Eh
One Electron Energy	-2783.70782859	Eh
Two Electron Energy	1125.28509300	Eh
Potential Energy	-1710.68144282	Eh
Kinetic Energy	852.66229830	Eh
Virial Ratio	2.00628249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.86130	-15.42107	0.44023
y	-1.44967	2.35709	0.90742
z	8.81797	-7.03386	1.78412
μ [Debye]			5.20932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01914452	Eh
Dispersion correction	-0.00992885	Eh
Final Single Point Energy	-857.94643241	Eh
CPCM Dielectric	-0.07885526	Eh
Nuclear Repulsion	800.40359107	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF139_orca
O	0.541042	1.466270	1.640597
H	1.492228	1.192869	1.231959
H	0.241902	2.328958	1.198106
H	2.674354	-0.137240	0.424382
O	1.050207	-1.912375	-2.270870
H	0.580642	-1.077613	-2.155154
O	-1.181146	-0.230342	0.731537
H	-0.131233	0.770069	1.336539
H	0.445196	-2.562819	-1.899457
H	-1.914498	-0.307958	1.354006
O	2.716304	0.835044	0.680661
H	3.389205	0.891929	1.368952
O	0.331643	-2.516221	1.444364
H	0.033979	-3.224883	0.864620
H	-0.219878	-1.754554	1.188725
O	-0.333102	3.581381	0.445147
H	-1.252152	3.350313	0.262338
H	0.086067	3.576490	-0.423836
O	2.563690	-1.687919	0.062083
H	2.167596	-1.739178	-0.830656
H	1.838695	-2.012732	0.638650
B	-1.636938	0.080121	-0.630821
F	-0.499041	0.438765	-1.379381
F	-2.252321	-1.020376	-1.234012
F	-2.544190	1.150100	-0.624002

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.014650
O1	H2	1.070742
O1	H8	1.014446
H4	O11	1.006367
O5	H6	0.964733
O5	H9	0.962841
O7	B22	1.469746
O7	H10	0.965037
O11	H12	0.964249
O13	H14	0.962761
O13	H15	0.974507
O16	H17	0.965124
O16	H18	0.964810
O19	H21	0.981606
O19	H20	0.978009
B22	F23	1.408466
B22	F24	1.397723
B22	F25	1.402857

Solvation input


CPCM Dielectric	-0.07858149Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01927502	Eh
Nuclear Repulsion	800.46527957	Eh
Electronic Energy	-1658.48455458	Eh
One Electron Energy	-2783.82279755	Eh
Two Electron Energy	1125.33824296	Eh
Potential Energy	-1710.72176177	Eh
Kinetic Energy	852.70248675	Eh
Virial Ratio	2.00623522

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.96676	-15.51194	0.45482
y	-1.43337	2.35361	0.92024
z	8.79460	-7.04041	1.75419
μ [Debye]			5.16609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01927502	Eh
Dispersion correction	-0.00992728	Eh
Final Single Point Energy	-857.94662837	Eh
CPCM Dielectric	-0.07858149	Eh
Nuclear Repulsion	800.46527957	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF139_orca
O	0.539463	1.460204	1.630010
H	1.490238	1.191437	1.221568
H	0.238563	2.324519	1.190666
H	2.683611	-0.145700	0.430381
O	1.049672	-1.872350	-2.258039
H	0.566692	-1.049895	-2.106404
O	-1.188005	-0.233748	0.726640
H	-0.132884	0.764729	1.325781
H	0.460168	-2.548292	-1.907047
H	-1.916689	-0.313745	1.354292
O	2.722395	0.827644	0.683482
H	3.389507	0.887398	1.377349
O	0.337726	-2.517459	1.443075
H	0.038847	-3.229095	0.867750
H	-0.215074	-1.757901	1.185977
O	-0.323543	3.577604	0.434975
H	-1.242375	3.350595	0.246241
H	0.100566	3.577433	-0.431498
O	2.573789	-1.695244	0.062919
H	2.171229	-1.739042	-0.827687
H	1.851153	-2.020389	0.641745
B	-1.654035	0.077419	-0.630949
F	-0.520302	0.435021	-1.389041
F	-2.274312	-1.021740	-1.229862
F	-2.558211	1.148709	-0.617809

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.015187
O1	H2	1.069128
O1	H8	1.014047
H4	O11	1.006461
O5	H6	0.965761
O5	H9	0.963124
O7	B22	1.468692
O7	H10	0.965053
O11	H12	0.964396
O13	H14	0.962680
O13	H15	0.973969
O16	H17	0.965094
O16	H18	0.964699
O19	H21	0.981306
O19	H20	0.978341
B22	F23	1.409941
B22	F24	1.396994
B22	F25	1.401916

Solvation input


CPCM Dielectric	-0.07880732Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01960463	Eh
Nuclear Repulsion	800.43933045	Eh
Electronic Energy	-1658.45893508	Eh
One Electron Energy	-2783.75644097	Eh
Two Electron Energy	1125.29750589	Eh
Potential Energy	-1710.72360566	Eh
Kinetic Energy	852.70400102	Eh
Virial Ratio	2.00623382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.12415	-15.66105	0.46310
y	-1.42758	2.33865	0.91107
z	8.81053	-7.03224	1.77828
μ [Debye]			5.21335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01960463	Eh
Dispersion correction	-0.00992774	Eh
Final Single Point Energy	-857.94668626	Eh
CPCM Dielectric	-0.07880732	Eh
Nuclear Repulsion	800.43933045	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF139_orca
O	0.537580	1.457868	1.623342
H	1.490525	1.185046	1.224568
H	0.242818	2.322312	1.179559
H	2.688706	-0.148527	0.434360
O	1.049702	-1.851405	-2.251482
H	0.558119	-1.035787	-2.087488
O	-1.192202	-0.236088	0.723680
H	-0.135616	0.764086	1.318608
H	0.466663	-2.539226	-1.911569
H	-1.917846	-0.319763	1.354171
O	2.725992	0.824742	0.687945
H	3.390800	0.884810	1.383897
O	0.340717	-2.518530	1.441954
H	0.043368	-3.230748	0.866880
H	-0.209757	-1.758794	1.181736
O	-0.316629	3.577631	0.427302
H	-1.235935	3.353193	0.239386
H	0.107898	3.574932	-0.438472
O	2.579847	-1.698434	0.064906
H	2.171391	-1.740799	-0.823196
H	1.859883	-2.023695	0.646900
B	-1.665829	0.076413	-0.630181
F	-0.535511	0.437501	-1.393114
F	-2.285481	-1.023165	-1.227939
F	-2.571066	1.144542	-0.611127

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.015427
O1	H2	1.068437
O1	H8	1.013602
H4	O11	1.006453
O5	H6	0.966323
O5	H9	0.963625
O7	B22	1.467964
O7	H10	0.964925
O11	H12	0.964327
O13	H14	0.962487
O13	H15	0.973619
O16	H17	0.964784
O16	H18	0.964259
O19	H21	0.981254
O19	H20	0.978446
B22	F23	1.410698
B22	F24	1.396551
B22	F25	1.400256

Solvation input


CPCM Dielectric	-0.07895103Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01970054	Eh
Nuclear Repulsion	800.28526801	Eh
Electronic Energy	-1658.30496856	Eh
One Electron Energy	-2783.44033282	Eh
Two Electron Energy	1125.13536426	Eh
Potential Energy	-1710.72907819	Eh
Kinetic Energy	852.70937764	Eh
Virial Ratio	2.00622759

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.23573	-15.75635	0.47939
y	-1.43207	2.33047	0.89840
z	8.80548	-7.02287	1.78261
μ [Debye]			5.21820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01970054	Eh
Dispersion correction	-0.00992364	Eh
Final Single Point Energy	-857.94670449	Eh
CPCM Dielectric	-0.07895103	Eh
Nuclear Repulsion	800.28526801	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF139_orca
O	0.537580	1.457868	1.623342
H	1.490525	1.185046	1.224568
H	0.242818	2.322312	1.179559
H	2.688706	-0.148527	0.434360
O	1.049702	-1.851405	-2.251482
H	0.558119	-1.035787	-2.087488
O	-1.192202	-0.236088	0.723680
H	-0.135616	0.764086	1.318608
H	0.466663	-2.539226	-1.911569
H	-1.917846	-0.319763	1.354171
O	2.725992	0.824742	0.687945
H	3.390800	0.884810	1.383897
O	0.340717	-2.518530	1.441954
H	0.043368	-3.230748	0.866880
H	-0.209757	-1.758794	1.181736
O	-0.316629	3.577631	0.427302
H	-1.235935	3.353193	0.239386
H	0.107898	3.574932	-0.438472
O	2.579847	-1.698434	0.064906
H	2.171391	-1.740799	-0.823196
H	1.859883	-2.023695	0.646900
B	-1.665829	0.076413	-0.630181
F	-0.535511	0.437501	-1.393114
F	-2.285481	-1.023165	-1.227939
F	-2.571066	1.144542	-0.611127

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.015427
O1	H2	1.068437
O1	H8	1.013602
H4	O11	1.006453
O5	H6	0.966323
O5	H9	0.963625
O7	B22	1.467964
O7	H10	0.964925
O11	H12	0.964327
O13	H14	0.962487
O13	H15	0.973619
O16	H17	0.964784
O16	H18	0.964259
O19	H21	0.981254
O19	H20	0.978446
B22	F23	1.410698
B22	F24	1.396551
B22	F25	1.400256

Solvation input


CPCM Dielectric	-0.07895054Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01970756	Eh
Nuclear Repulsion	800.28526801	Eh
Electronic Energy	-1658.30497558	Eh
One Electron Energy	-2783.44073016	Eh
Two Electron Energy	1125.13575459	Eh
Potential Energy	-1710.72962125	Eh
Kinetic Energy	852.70991369	Eh
Virial Ratio	2.00622696

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.23573	-15.75637	0.47936
y	-1.43207	2.33053	0.89846
z	8.80548	-7.02305	1.78243
μ [Debye]			5.21785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01970756	Eh
Dispersion correction	-0.00992364	Eh
Final Single Point Energy	-857.94671151	Eh
CPCM Dielectric	-0.07895054	Eh
Nuclear Repulsion	800.28526801	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