/5H2O/5H2O-BF3/water CONF9

Title:	/5H2O/5H2O-BF3/water CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495511
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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 )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF9_orca
H	-0.949451	1.114283	-0.722028
O	1.707084	1.817537	0.534061
H	2.263080	2.346040	-0.050638
O	-2.587839	0.299416	1.899107
H	-1.897043	-0.344906	1.706060
H	2.281336	1.074982	0.836471
H	-2.185612	0.887385	2.547090
O	-0.021619	0.686879	-0.886783
H	0.687115	1.171664	-0.299490
O	-2.312150	1.633881	-0.438362
H	-2.901400	1.218924	-1.081261
H	-2.514430	1.190855	0.421640
O	3.152770	-0.356717	1.230390
H	3.121958	-0.827169	0.390087
H	2.557707	-0.858749	1.797422
B	-0.035335	-0.815775	-0.780023
F	1.174324	-1.287421	-1.265813
F	-0.199459	-1.211910	0.553248
F	-1.099845	-1.267095	-1.544036

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.034742
O2	H6	0.986207
O2	H3	0.964531
O4	H7	0.963004
O4	H5	0.964167
O8	B16	1.506504
O8	H9	1.040304
O10	H12	0.988328
O10	H11	0.965776
O13	H15	0.963152
O13	H14	0.963527
B16	F17	1.386260
B16	F18	1.400525
B16	F19	1.385852

Solvation input


CPCM Dielectric	-0.05954018Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43813239	Eh
Nuclear Repulsion	557.44138299	Eh
Electronic Energy	-1262.87951539	Eh
One Electron Energy	-2089.13341915	Eh
Two Electron Energy	826.25390376	Eh
Potential Energy	-1406.54918298	Eh
Kinetic Energy	701.11105059	Eh
Virial Ratio	2.00617175

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69911	-0.09124	0.60787
y	11.01092	-9.54811	1.46281
z	8.22887	-6.87849	1.35039
μ [Debye]			5.29089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43813239	Eh
Dispersion correction	-0.00670933	Eh
Final Single Point Energy	-705.38253144	Eh
CPCM Dielectric	-0.05954018	Eh
Nuclear Repulsion	557.44138299	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF9_orca
H	-0.950271	1.113920	-0.720797
O	1.708713	1.820155	0.529069
H	2.270797	2.343210	-0.053878
O	-2.592055	0.297853	1.895198
H	-1.904832	-0.352217	1.707912
H	2.276715	1.071989	0.834198
H	-2.190991	0.880312	2.549115
O	-0.022673	0.686559	-0.887146
H	0.687857	1.173492	-0.304776
O	-2.312477	1.639252	-0.435694
H	-2.902270	1.226427	-1.077687
H	-2.517182	1.196534	0.423591
O	3.151489	-0.356918	1.228229
H	3.120407	-0.830248	0.389694
H	2.553917	-0.855525	1.796031
B	-0.031079	-0.815196	-0.778398
F	1.179178	-1.287018	-1.264770
F	-0.190769	-1.205585	0.557123
F	-1.093278	-1.274898	-1.539872

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.034769
O2	H6	0.987665
O2	H3	0.964029
O4	H7	0.963181
O4	H5	0.964335
O8	B16	1.505711
O8	H9	1.039765
O10	H12	0.988066
O10	H11	0.964591
O13	H15	0.963380
O13	H14	0.963405
B16	F17	1.387046
B16	F18	1.400543
B16	F19	1.385437

Solvation input


CPCM Dielectric	-0.05943956Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43811291	Eh
Nuclear Repulsion	557.42016846	Eh
Electronic Energy	-1262.85828137	Eh
One Electron Energy	-2089.09516779	Eh
Two Electron Energy	826.23688642	Eh
Potential Energy	-1406.54814873	Eh
Kinetic Energy	701.11003581	Eh
Virial Ratio	2.00617318

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64707	-0.05948	0.58759
y	11.00368	-9.55339	1.45030
z	8.21547	-6.85756	1.35791
μ [Debye]			5.26621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43811291	Eh
Dispersion correction	-0.00670804	Eh
Final Single Point Energy	-705.38253118	Eh
CPCM Dielectric	-0.05943956	Eh
Nuclear Repulsion	557.42016846	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF9_orca
H	-0.950880	1.113671	-0.717739
O	1.718027	1.822650	0.517338
H	2.280941	2.343132	-0.066295
O	-2.607842	0.286959	1.890818
H	-1.920505	-0.362986	1.703609
H	2.284646	1.069347	0.817400
H	-2.207954	0.865241	2.549366
O	-0.024175	0.685645	-0.885614
H	0.688184	1.175446	-0.309857
O	-2.310899	1.650528	-0.426381
H	-2.902650	1.247119	-1.071148
H	-2.519852	1.200088	0.427785
O	3.146619	-0.357689	1.225808
H	3.115940	-0.835296	0.389672
H	2.543896	-0.850581	1.793534
B	-0.023231	-0.814185	-0.771019
F	1.189276	-1.284040	-1.258355
F	-0.177616	-1.196069	0.567688
F	-1.080775	-1.286867	-1.529459

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.034490
O2	H6	0.989222
O2	H3	0.963536
O4	H7	0.963331
O4	H5	0.964317
O8	H9	1.038680
O8	B16	1.504202
O10	H12	0.988007
O10	H11	0.963656
O13	H14	0.963417
O13	H15	0.963603
B16	F17	1.388680
B16	F18	1.400645
B16	F19	1.384579

Solvation input


CPCM Dielectric	-0.05935082Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43818131	Eh
Nuclear Repulsion	557.40415542	Eh
Electronic Energy	-1262.84233673	Eh
One Electron Energy	-2089.05386050	Eh
Two Electron Energy	826.21152378	Eh
Potential Energy	-1406.54861566	Eh
Kinetic Energy	701.11043435	Eh
Virial Ratio	2.00617270

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55679	-0.00045	0.55634
y	10.99851	-9.55367	1.44483
z	8.14212	-6.80760	1.33452
μ [Debye]			5.19548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43818131	Eh
Dispersion correction	-0.00670804	Eh
Final Single Point Energy	-705.38256389	Eh
CPCM Dielectric	-0.05935082	Eh
Nuclear Repulsion	557.40415542	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF9_orca
H	-0.949277	1.115510	-0.710572
O	1.733168	1.827934	0.496778
H	2.305093	2.336001	-0.089252
O	-2.632772	0.268305	1.880225
H	-1.947016	-0.384413	1.696723
H	2.290055	1.068825	0.804551
H	-2.238365	0.835004	2.552557
O	-0.025841	0.685209	-0.885428
H	0.693078	1.180668	-0.324516
O	-2.305816	1.666867	-0.413624
H	-2.902587	1.279859	-1.064070
H	-2.521850	1.205656	0.433087
O	3.141177	-0.356442	1.218403
H	3.109172	-0.843331	0.387466
H	2.532836	-0.839026	1.789424
B	-0.013982	-0.812136	-0.757212
F	1.200897	-1.277741	-1.247844
F	-0.157922	-1.181107	0.586436
F	-1.068975	-1.303502	-1.505961

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.033667
O2	H6	0.990502
O2	H3	0.963671
O4	H7	0.963709
O4	H5	0.964352
O8	H9	1.037760
O8	B16	1.502871
O10	H12	0.988082
O10	H11	0.963842
O13	H14	0.963609
O13	H15	0.963863
B16	F17	1.390481
B16	F18	1.400803
B16	F19	1.383863

Solvation input


CPCM Dielectric	-0.05908100Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43824690	Eh
Nuclear Repulsion	557.46175602	Eh
Electronic Energy	-1262.90000292	Eh
One Electron Energy	-2089.17691116	Eh
Two Electron Energy	826.27690823	Eh
Potential Energy	-1406.54451659	Eh
Kinetic Energy	701.10626969	Eh
Virial Ratio	2.00617877

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44573	0.06830	0.51403
y	10.97694	-9.55110	1.42584
z	8.01776	-6.70042	1.31734
μ [Debye]			5.10429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4382469	Eh
Dispersion correction	-0.00670874	Eh
Final Single Point Energy	-705.38256695	Eh
CPCM Dielectric	-0.059081	Eh
Nuclear Repulsion	557.46175602	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF9_orca
H	-0.946301	1.118501	-0.706455
O	1.746076	1.831688	0.482067
H	2.319541	2.332205	-0.109116
O	-2.649640	0.251544	1.871241
H	-1.962372	-0.400208	1.690135
H	2.299244	1.071341	0.792870
H	-2.262777	0.811065	2.554039
O	-0.025173	0.685825	-0.884651
H	0.697408	1.183540	-0.330990
O	-2.299683	1.676360	-0.403917
H	-2.898898	1.304598	-1.061914
H	-2.522972	1.205053	0.435526
O	3.140764	-0.355272	1.215803
H	3.105604	-0.845716	0.387040
H	2.528044	-0.830506	1.788277
B	-0.011570	-0.810621	-0.746579
F	1.203620	-1.275749	-1.237902
F	-0.151608	-1.172061	0.599260
F	-1.068318	-1.309412	-1.487542

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.033169
O2	H6	0.990314
O2	H3	0.963783
O4	H7	0.963815
O4	H5	0.964322
O8	H9	1.037489
O8	B16	1.502864
O10	H12	0.988257
O10	H11	0.964482
O13	H14	0.963649
O13	H15	0.963846
B16	F17	1.390838
B16	F18	1.400547
B16	F19	1.383667

Solvation input


CPCM Dielectric	-0.05889290Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43831898	Eh
Nuclear Repulsion	557.54479990	Eh
Electronic Energy	-1262.98311888	Eh
One Electron Energy	-2089.34684470	Eh
Two Electron Energy	826.36372582	Eh
Potential Energy	-1406.54283263	Eh
Kinetic Energy	701.10451365	Eh
Virial Ratio	2.00618140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41245	0.07915	0.49160
y	10.96340	-9.54242	1.42097
z	7.91477	-6.62107	1.29370
μ [Debye]			5.04180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43831898	Eh
Dispersion correction	-0.00670965	Eh
Final Single Point Energy	-705.38256697	Eh
CPCM Dielectric	-0.0588929	Eh
Nuclear Repulsion	557.5447999	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF9_orca
H	-0.923399	1.143161	-0.671470
O	1.831950	1.859221	0.382819
H	2.413514	2.305399	-0.247724
O	-2.760744	0.134547	1.808365
H	-2.057917	-0.504258	1.640659
H	2.361397	1.095404	0.722233
H	-2.430089	0.648509	2.560939
O	-0.018634	0.691560	-0.877298
H	0.733830	1.201263	-0.375271
O	-2.256885	1.734940	-0.339366
H	-2.865155	1.466043	-1.051314
H	-2.528008	1.191642	0.448229
O	3.147059	-0.345591	1.203056
H	3.088930	-0.859160	0.388710
H	2.506170	-0.771171	1.786525
B	-0.005463	-0.800597	-0.675969
F	1.204186	-1.271776	-1.176687
F	-0.117628	-1.113431	0.684155
F	-1.082730	-1.333268	-1.363254

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.031944
O2	H6	0.989410
O2	H3	0.966890
O4	H7	0.969462
O4	H5	0.964450
O8	H9	1.038282
O8	B16	1.505735
O10	H12	0.994478
O10	H11	0.974253
O13	H14	0.964516
O13	H15	0.965553
B16	F17	1.391395
B16	F18	1.400137
B16	F19	1.384414

Solvation input


CPCM Dielectric	-0.05805835Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43829729	Eh
Nuclear Repulsion	557.47029992	Eh
Electronic Energy	-1262.90859721	Eh
One Electron Energy	-2089.26610824	Eh
Two Electron Energy	826.35751103	Eh
Potential Energy	-1406.48177996	Eh
Kinetic Energy	701.04348267	Eh
Virial Ratio	2.00626896

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30304	0.07479	0.37782
y	10.86755	-9.47032	1.39723
z	7.23566	-6.09638	1.13928
μ [Debye]			4.68198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43829729	Eh
Dispersion correction	-0.00670766	Eh
Final Single Point Energy	-705.38221957	Eh
CPCM Dielectric	-0.05805835	Eh
Nuclear Repulsion	557.47029992	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF9_orca
H	-0.934933	1.131360	-0.690995
O	1.781810	1.841983	0.443156
H	2.353671	2.321741	-0.166702
O	-2.694303	0.204740	1.843904
H	-2.001064	-0.441493	1.666428
H	2.328631	1.085021	0.766319
H	-2.329912	0.746048	2.551731
O	-0.020503	0.690109	-0.880162
H	0.713703	1.189713	-0.344270
O	-2.281768	1.694699	-0.381013
H	-2.880741	1.352596	-1.054027
H	-2.519963	1.205491	0.442644
O	3.147773	-0.351138	1.213653
H	3.102077	-0.847352	0.389015
H	2.524813	-0.807712	1.789202
B	-0.014426	-0.805861	-0.719072
F	1.195814	-1.276831	-1.213647
F	-0.146432	-1.152383	0.630268
F	-1.083503	-1.308451	-1.439175

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.032797
O2	H6	0.988149
O2	H3	0.963908
O4	H7	0.962712
O4	H5	0.964207
O8	H9	1.037228
O8	B16	1.504631
O10	H12	0.987154
O10	H11	0.963717
O13	H14	0.963506
O13	H15	0.963221
B16	F17	1.389640
B16	F18	1.399365
B16	F19	1.383499

Solvation input


CPCM Dielectric	-0.05850706Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43843312	Eh
Nuclear Repulsion	557.78284563	Eh
Electronic Energy	-1263.22127875	Eh
One Electron Energy	-2089.81921099	Eh
Two Electron Energy	826.59793224	Eh
Potential Energy	-1406.55542066	Eh
Kinetic Energy	701.11698754	Eh
Virial Ratio	2.00616366

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43266	0.03492	0.46758
y	10.91850	-9.50348	1.41502
z	7.65588	-6.41791	1.23797
μ [Debye]			4.92444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43843312	Eh
Dispersion correction	-0.00671283	Eh
Final Single Point Energy	-705.3825574	Eh
CPCM Dielectric	-0.05850706	Eh
Nuclear Repulsion	557.78284563	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF9_orca
H	-0.930433	1.136583	-0.684137
O	1.796923	1.847761	0.425987
H	2.368685	2.315807	-0.193534
O	-2.712401	0.186118	1.833438
H	-2.016296	-0.457303	1.657009
H	2.339999	1.091444	0.756577
H	-2.358750	0.718025	2.554431
O	-0.018195	0.691832	-0.877073
H	0.720961	1.191794	-0.348576
O	-2.274389	1.701963	-0.369374
H	-2.871510	1.377177	-1.053721
H	-2.522455	1.198380	0.443337
O	3.153206	-0.348756	1.213347
H	3.102401	-0.849234	0.391463
H	2.525525	-0.795737	1.791664
B	-0.016653	-0.803930	-0.708709
F	1.190031	-1.280808	-1.204994
F	-0.145359	-1.143604	0.642619
F	-1.090664	-1.305175	-1.422470

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.033057
O2	H6	0.988047
O2	H3	0.964254
O4	H7	0.963237
O4	H5	0.964199
O8	H9	1.037122
O8	B16	1.505209
O10	H12	0.987741
O10	H11	0.964557
O13	H14	0.963614
O13	H15	0.963445
B16	F17	1.389172
B16	F18	1.399297
B16	F19	1.383547

Solvation input


CPCM Dielectric	-0.05840589Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43846596	Eh
Nuclear Repulsion	557.71938960	Eh
Electronic Energy	-1263.15785556	Eh
One Electron Energy	-2089.70289038	Eh
Two Electron Energy	826.54503482	Eh
Potential Energy	-1406.55179380	Eh
Kinetic Energy	701.11332784	Eh
Virial Ratio	2.00616896

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44927	0.00617	0.45543
y	10.89625	-9.48897	1.40728
z	7.55841	-6.34297	1.21545
μ [Debye]			4.86618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43846596	Eh
Dispersion correction	-0.00671048	Eh
Final Single Point Energy	-705.38256409	Eh
CPCM Dielectric	-0.05840589	Eh
Nuclear Repulsion	557.7193896	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF9_orca
H	-0.930433	1.136583	-0.684137
O	1.796923	1.847761	0.425987
H	2.368685	2.315807	-0.193534
O	-2.712401	0.186118	1.833438
H	-2.016296	-0.457303	1.657009
H	2.339999	1.091444	0.756577
H	-2.358750	0.718025	2.554431
O	-0.018195	0.691832	-0.877073
H	0.720961	1.191794	-0.348576
O	-2.274389	1.701963	-0.369374
H	-2.871510	1.377177	-1.053721
H	-2.522455	1.198380	0.443337
O	3.153206	-0.348756	1.213347
H	3.102401	-0.849234	0.391463
H	2.525525	-0.795737	1.791664
B	-0.016653	-0.803930	-0.708709
F	1.190031	-1.280808	-1.204994
F	-0.145359	-1.143604	0.642619
F	-1.090664	-1.305175	-1.422470

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.033057
O2	H6	0.988047
O2	H3	0.964254
O4	H7	0.963237
O4	H5	0.964199
O8	H9	1.037122
O8	B16	1.505209
O10	H12	0.987741
O10	H11	0.964557
O13	H14	0.963614
O13	H15	0.963445
B16	F17	1.389172
B16	F18	1.399297
B16	F19	1.383547

Solvation input


CPCM Dielectric	-0.05840515Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43844344	Eh
Nuclear Repulsion	557.71938960	Eh
Electronic Energy	-1263.15783303	Eh
One Electron Energy	-2089.70145393	Eh
Two Electron Energy	826.54362090	Eh
Potential Energy	-1406.55033635	Eh
Kinetic Energy	701.11189292	Eh
Virial Ratio	2.00617098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44927	0.00625	0.45552
y	10.89625	-9.48883	1.40742
z	7.55841	-6.34300	1.21541
μ [Debye]			4.86643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43844344	Eh
Dispersion correction	-0.00671048	Eh
Final Single Point Energy	-705.38254156	Eh
CPCM Dielectric	-0.05840515	Eh
Nuclear Repulsion	557.7193896	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