/7H2O/7H2O-BF3/water CONF85

Title:	/7H2O/7H2O-BF3/water CONF85_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496497
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 CONF85_orca
O	0.912385	1.264347	1.230722
H	1.680147	0.735349	0.759891
H	0.787800	2.172715	0.742973
H	2.332063	-0.210258	-0.798391
O	-0.447524	2.592056	-2.298341
H	-1.400231	2.687637	-2.208227
O	-1.110967	-0.304759	0.881068
H	0.077623	0.706099	1.109465
H	-0.304033	1.641894	-2.229240
H	-1.837563	-0.124437	1.491143
O	2.692224	-0.054055	0.077744
H	2.697792	-0.950528	0.514257
O	0.025466	-2.729206	1.872374
H	-0.337188	-3.366485	1.252760
H	-0.360174	-1.882116	1.591826
O	0.603572	3.449396	0.029519
H	1.475976	3.815179	-0.161297
H	0.227437	3.192710	-0.847711
O	2.642624	-2.414604	1.254369
H	1.695392	-2.549275	1.487128
H	3.089658	-2.300477	2.098364
B	-1.573534	-0.569527	-0.488665
F	-2.156195	-1.836439	-0.589733
F	-2.512406	0.380019	-0.912970
F	-0.448364	-0.521491	-1.326671

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	H8	1.011519
O1	H2	1.044499
O1	H3	1.038534
H4	O11	0.960067
O5	H6	0.961721
O5	H9	0.963417
O7	H10	0.965738
O7	B22	1.469775
O11	H12	0.997115
O13	H14	0.959981
O13	H15	0.972104
O16	H17	0.965037
O16	H18	0.988381
O19	H21	0.961869
O19	H20	0.984663
B22	F25	1.403770
B22	F23	1.398133
B22	F24	1.401126

Solvation input


CPCM Dielectric	-0.07285042Eh
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	-858.01942246	Eh
Nuclear Repulsion	787.33910624	Eh
Electronic Energy	-1645.35852870	Eh
One Electron Energy	-2757.95508619	Eh
Two Electron Energy	1112.59655749	Eh
Potential Energy	-1710.75951033	Eh
Kinetic Energy	852.74008788	Eh
Virial Ratio	2.00619102

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.18922	-14.57608	1.61314
y	6.20202	-4.60649	1.59552
z	7.81407	-6.81378	1.00029
μ [Debye]			6.30270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01942246	Eh
Dispersion correction	-0.00952476	Eh
Final Single Point Energy	-857.94799755	Eh
CPCM Dielectric	-0.07285042	Eh
Nuclear Repulsion	787.33910624	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF85_orca
O	0.912383	1.260640	1.234086
H	1.678573	0.732699	0.758279
H	0.785868	2.169314	0.747912
H	2.345182	-0.208605	-0.806528
O	-0.440452	2.585672	-2.296996
H	-1.393965	2.687397	-2.206907
O	-1.115643	-0.299615	0.874793
H	0.075964	0.704809	1.109068
H	-0.301331	1.635050	-2.219628
H	-1.840412	-0.123591	1.486178
O	2.695317	-0.054569	0.078384
H	2.700310	-0.953227	0.511523
O	0.029567	-2.715012	1.874194
H	-0.333400	-3.364348	1.263466
H	-0.363325	-1.872874	1.584251
O	0.600294	3.445321	0.032417
H	1.472245	3.808722	-0.160647
H	0.222245	3.189943	-0.844534
O	2.647604	-2.414604	1.253708
H	1.698815	-2.550737	1.481947
H	3.090546	-2.301493	2.100585
B	-1.579923	-0.567990	-0.492615
F	-2.158214	-1.839205	-0.588683
F	-2.521214	0.382366	-0.910350
F	-0.455120	-0.512354	-1.331591

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	H8	1.012015
O1	H2	1.045065
O1	H3	1.038297
H4	O11	0.964049
O5	H6	0.963146
O5	H9	0.963858
O7	H10	0.964399
O7	B22	1.468804
O11	H12	0.997607
O13	H14	0.962482
O13	H15	0.973462
O16	H17	0.964175
O16	H18	0.988525
O19	H21	0.962389
O19	H20	0.985305
B22	F25	1.404335
B22	F23	1.399870
B22	F24	1.401324

Solvation input


CPCM Dielectric	-0.07275987Eh
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	-858.01962874	Eh
Nuclear Repulsion	787.30631249	Eh
Electronic Energy	-1645.32594123	Eh
One Electron Energy	-2757.90278378	Eh
Two Electron Energy	1112.57684255	Eh
Potential Energy	-1710.74216527	Eh
Kinetic Energy	852.72253653	Eh
Virial Ratio	2.00621198

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.23284	-14.62579	1.60705
y	6.16673	-4.60070	1.56603
z	7.82088	-6.82882	0.99205
μ [Debye]			6.23608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01962874	Eh
Dispersion correction	-0.00952759	Eh
Final Single Point Energy	-857.94808545	Eh
CPCM Dielectric	-0.07275987	Eh
Nuclear Repulsion	787.30631249	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF85_orca
O	0.912550	1.253022	1.237724
H	1.677588	0.725362	0.758696
H	0.785760	2.161921	0.752615
H	2.360989	-0.207075	-0.813605
O	-0.431626	2.574404	-2.293454
H	-1.385258	2.683703	-2.205473
O	-1.122827	-0.293746	0.867425
H	0.073655	0.701120	1.106949
H	-0.298362	1.623405	-2.204759
H	-1.845783	-0.123322	1.481349
O	2.699871	-0.054359	0.078163
H	2.706126	-0.954741	0.509152
O	0.034145	-2.693524	1.876537
H	-0.328884	-3.355948	1.277711
H	-0.362997	-1.856818	1.572771
O	0.593815	3.438269	0.037389
H	1.465463	3.802249	-0.153627
H	0.221552	3.179969	-0.841426
O	2.651427	-2.415080	1.250166
H	1.702049	-2.542688	1.482823
H	3.097529	-2.304258	2.096065
B	-1.589726	-0.563375	-0.497939
F	-2.161755	-1.839299	-0.592225
F	-2.536130	0.384476	-0.910100
F	-0.467363	-0.500023	-1.340674

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	H8	1.012641
O1	H2	1.045551
O1	H3	1.038029
H4	O11	0.966133
O5	H9	0.964378
O5	H6	0.963899
O7	H10	0.963645
O7	B22	1.467962
O11	H12	0.998238
O13	H14	0.963944
O13	H15	0.974717
O16	H17	0.963711
O16	H18	0.988744
O19	H21	0.962722
O19	H20	0.985765
B22	F25	1.404961
B22	F23	1.401460
B22	F24	1.401420

Solvation input


CPCM Dielectric	-0.07290602Eh
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	-858.01988443	Eh
Nuclear Repulsion	787.45451068	Eh
Electronic Energy	-1645.47439511	Eh
One Electron Energy	-2758.19075000	Eh
Two Electron Energy	1112.71635490	Eh
Potential Energy	-1710.72891888	Eh
Kinetic Energy	852.70903445	Eh
Virial Ratio	2.00622821

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.32518	-14.69867	1.62651
y	6.11499	-4.57953	1.53546
z	7.86104	-6.85900	1.00204
μ [Debye]			6.22988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01988443	Eh
Dispersion correction	-0.00953806	Eh
Final Single Point Energy	-857.94815963	Eh
CPCM Dielectric	-0.07290602	Eh
Nuclear Repulsion	787.45451068	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF85_orca
O	0.913269	1.239345	1.241770
H	1.676766	0.716226	0.754178
H	0.780961	2.149692	0.761481
H	2.379011	-0.204472	-0.820061
O	-0.418001	2.554028	-2.286328
H	-1.371371	2.673756	-2.205815
O	-1.133468	-0.287725	0.857520
H	0.072109	0.690685	1.107557
H	-0.294021	1.602664	-2.183360
H	-1.854446	-0.124027	1.475355
O	2.706542	-0.053978	0.076759
H	2.714756	-0.956277	0.504801
O	0.042335	-2.660528	1.880435
H	-0.321830	-3.337872	1.298234
H	-0.360724	-1.831296	1.561202
O	0.585453	3.427332	0.046253
H	1.457224	3.791515	-0.143410
H	0.218012	3.165651	-0.834294
O	2.658146	-2.414614	1.244459
H	1.707331	-2.530755	1.480304
H	3.106887	-2.307100	2.089586
B	-1.603766	-0.554116	-0.506348
F	-2.169189	-1.834137	-0.603578
F	-2.555875	0.391047	-0.910949
F	-0.484477	-0.481510	-1.353593

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	H8	1.013208
O1	H2	1.046101
O1	H3	1.037745
H4	O11	0.966546
O5	H9	0.964918
O5	H6	0.964226
O7	H10	0.963497
O7	B22	1.467065
O11	H12	0.998715
O13	H14	0.964556
O13	H15	0.975701
O16	H17	0.963632
O16	H18	0.989370
O19	H21	0.962895
O19	H20	0.986489
B22	F25	1.405668
B22	F23	1.402715
B22	F24	1.401266

Solvation input


CPCM Dielectric	-0.07304811Eh
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	-858.02025864	Eh
Nuclear Repulsion	787.92129396	Eh
Electronic Energy	-1645.94155259	Eh
One Electron Energy	-2759.09840265	Eh
Two Electron Energy	1113.15685005	Eh
Potential Energy	-1710.72120182	Eh
Kinetic Energy	852.70094318	Eh
Virial Ratio	2.00623820

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.44985	-14.80769	1.64216
y	6.01962	-4.52924	1.49038
z	7.93720	-6.91365	1.02356
μ [Debye]			6.20822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02025864	Eh
Dispersion correction	-0.00955984	Eh
Final Single Point Energy	-857.94823256	Eh
CPCM Dielectric	-0.07304811	Eh
Nuclear Repulsion	787.92129396	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF85_orca
O	0.912420	1.222554	1.245505
H	1.678008	0.701382	0.758025
H	0.782286	2.134321	0.768293
H	2.391147	-0.200478	-0.824572
O	-0.403896	2.527891	-2.277957
H	-1.356786	2.657065	-2.209273
O	-1.146122	-0.283962	0.848622
H	0.069082	0.678803	1.103813
H	-0.289496	1.576583	-2.161394
H	-1.865545	-0.125227	1.469988
O	2.712418	-0.052421	0.073745
H	2.725604	-0.956681	0.498196
O	0.051682	-2.624993	1.884457
H	-0.314134	-3.312666	1.316901
H	-0.356071	-1.802233	1.554200
O	0.574665	3.413808	0.056849
H	1.445643	3.782939	-0.127968
H	0.216591	3.146241	-0.826571
O	2.664846	-2.412987	1.236800
H	1.713255	-2.514486	1.478954
H	3.119726	-2.309489	2.079165
B	-1.618687	-0.541900	-0.515444
F	-2.180053	-1.823185	-0.621691
F	-2.574073	0.402828	-0.911364
F	-0.501074	-0.460297	-1.365227

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	H8	1.013391
O1	H2	1.046605
O1	H3	1.037297
H4	O11	0.965458
O5	H9	0.965226
O5	H6	0.964055
O7	H10	0.963775
O7	B22	1.466467
O11	H12	0.999009
O13	H14	0.963761
O13	H15	0.975841
O16	H17	0.963856
O16	H18	0.990071
O19	H21	0.962916
O19	H20	0.987150
B22	F25	1.406360
B22	F23	1.402894
B22	F24	1.400723

Solvation input


CPCM Dielectric	-0.07311287Eh
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	-858.02072398	Eh
Nuclear Repulsion	788.75137125	Eh
Electronic Energy	-1646.77209523	Eh
One Electron Energy	-2760.72148290	Eh
Two Electron Energy	1113.94938767	Eh
Potential Energy	-1710.72423450	Eh
Kinetic Energy	852.70351052	Eh
Virial Ratio	2.00623571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.58887	-14.91873	1.67014
y	5.89470	-4.45265	1.44204
z	8.02841	-6.97603	1.05238
μ [Debye]			6.21382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02072398	Eh
Dispersion correction	-0.00959122	Eh
Final Single Point Energy	-857.94830025	Eh
CPCM Dielectric	-0.07311287	Eh
Nuclear Repulsion	788.75137125	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF85_orca
O	0.911489	1.209713	1.246959
H	1.677601	0.696533	0.750547
H	0.773930	2.124104	0.777239
H	2.397747	-0.198534	-0.826663
O	-0.392503	2.504020	-2.271640
H	-1.344876	2.640228	-2.216620
O	-1.155821	-0.283336	0.844573
H	0.068624	0.665582	1.108320
H	-0.286768	1.552976	-2.144701
H	-1.874898	-0.125747	1.467232
O	2.715944	-0.051208	0.071287
H	2.732411	-0.955996	0.494211
O	0.059659	-2.600451	1.886688
H	-0.309118	-3.292751	1.329137
H	-0.351988	-1.781924	1.552519
O	0.567604	3.403973	0.064716
H	1.438593	3.776482	-0.114876
H	0.217048	3.131020	-0.820486
O	2.669471	-2.411707	1.229735
H	1.718048	-2.501881	1.477260
H	3.130451	-2.311107	2.068945
B	-1.628430	-0.530476	-0.521536
F	-2.189127	-1.809799	-0.639966
F	-2.583743	0.416212	-0.910316
F	-0.510053	-0.442616	-1.370580

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	H8	1.012779
O1	H2	1.047237
O1	H3	1.037145
H4	O11	0.963986
O5	H9	0.965287
O5	H6	0.963636
O7	H10	0.964163
O7	B22	1.466524
O11	H12	0.998888
O13	H14	0.962361
O13	H15	0.975248
O16	H17	0.964177
O16	H18	0.990442
O19	H21	0.962755
O19	H20	0.987221
B22	F25	1.406898
B22	F23	1.401811
B22	F24	1.399997

Solvation input


CPCM Dielectric	-0.07300177Eh
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	-858.02111947	Eh
Nuclear Repulsion	789.63221978	Eh
Electronic Energy	-1647.65333925	Eh
One Electron Energy	-2762.45510212	Eh
Two Electron Energy	1114.80176287	Eh
Potential Energy	-1710.73467413	Eh
Kinetic Energy	852.71355466	Eh
Virial Ratio	2.00622432

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.67023	-14.99076	1.67946
y	5.77835	-4.37270	1.40565
z	8.09689	-7.01861	1.07828
μ [Debye]			6.20487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02111947	Eh
Dispersion correction	-0.0096191	Eh
Final Single Point Energy	-857.94834346	Eh
CPCM Dielectric	-0.07300177	Eh
Nuclear Repulsion	789.63221978	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF85_orca
O	0.909393	1.206857	1.247398
H	1.677569	0.693553	0.754086
H	0.775375	2.121841	0.778222
H	2.396040	-0.194485	-0.827429
O	-0.386684	2.493234	-2.271099
H	-1.338792	2.633141	-2.225197
O	-1.159345	-0.284746	0.846553
H	0.066837	0.663530	1.107777
H	-0.286282	1.542342	-2.138069
H	-1.879105	-0.124697	1.467991
O	2.714733	-0.049080	0.070280
H	2.732839	-0.955072	0.490308
O	0.063305	-2.596059	1.886829
H	-0.308590	-3.290818	1.334627
H	-0.352261	-1.779707	1.552772
O	0.565179	3.401425	0.066995
H	1.435046	3.777745	-0.110529
H	0.216317	3.127222	-0.818191
O	2.671130	-2.410538	1.225792
H	1.720140	-2.499869	1.473307
H	3.133345	-2.310837	2.064189
B	-1.630174	-0.525925	-0.521625
F	-2.192040	-1.802687	-0.647235
F	-2.583338	0.423402	-0.907918
F	-0.509393	-0.436502	-1.367875

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	H8	1.012225
O1	H2	1.047345
O1	H3	1.036958
H4	O11	0.963633
O5	H9	0.965388
O5	H6	0.963426
O7	H10	0.964290
O7	B22	1.466887
O11	H12	0.998786
O13	H14	0.962249
O13	H15	0.975049
O16	H17	0.964261
O16	H18	0.990175
O19	H21	0.962545
O19	H20	0.986725
B22	F25	1.407226
B22	F23	1.400569
B22	F24	1.399631

Solvation input


CPCM Dielectric	-0.07278169Eh
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	-858.02128666	Eh
Nuclear Repulsion	790.06859572	Eh
Electronic Energy	-1648.08988238	Eh
One Electron Energy	-2763.33314858	Eh
Two Electron Energy	1115.24326621	Eh
Potential Energy	-1710.74640817	Eh
Kinetic Energy	852.72512151	Eh
Virial Ratio	2.00621087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.67597	-15.00146	1.67451
y	5.72852	-4.33498	1.39354
z	8.10233	-7.01943	1.08291
μ [Debye]			6.18374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02128666	Eh
Dispersion correction	-0.00962924	Eh
Final Single Point Energy	-857.94836287	Eh
CPCM Dielectric	-0.07278169	Eh
Nuclear Repulsion	790.06859572	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF85_orca
O	0.909393	1.206857	1.247398
H	1.677569	0.693553	0.754086
H	0.775375	2.121841	0.778222
H	2.396040	-0.194485	-0.827429
O	-0.386684	2.493234	-2.271099
H	-1.338792	2.633141	-2.225197
O	-1.159345	-0.284746	0.846553
H	0.066837	0.663530	1.107777
H	-0.286282	1.542342	-2.138069
H	-1.879105	-0.124697	1.467991
O	2.714733	-0.049080	0.070280
H	2.732839	-0.955072	0.490308
O	0.063305	-2.596059	1.886829
H	-0.308590	-3.290818	1.334627
H	-0.352261	-1.779707	1.552772
O	0.565179	3.401425	0.066995
H	1.435046	3.777745	-0.110529
H	0.216317	3.127222	-0.818191
O	2.671130	-2.410538	1.225792
H	1.720140	-2.499869	1.473307
H	3.133345	-2.310837	2.064189
B	-1.630174	-0.525925	-0.521625
F	-2.192040	-1.802687	-0.647235
F	-2.583338	0.423402	-0.907918
F	-0.509393	-0.436502	-1.367875

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	H8	1.012225
O1	H2	1.047345
O1	H3	1.036958
H4	O11	0.963633
O5	H9	0.965388
O5	H6	0.963426
O7	H10	0.964290
O7	B22	1.466887
O11	H12	0.998786
O13	H14	0.962249
O13	H15	0.975049
O16	H17	0.964261
O16	H18	0.990175
O19	H21	0.962545
O19	H20	0.986725
B22	F25	1.407226
B22	F23	1.400569
B22	F24	1.399631

Solvation input


CPCM Dielectric	-0.07278206Eh
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	-858.02124689	Eh
Nuclear Repulsion	790.06859572	Eh
Electronic Energy	-1648.08984261	Eh
One Electron Energy	-2763.33077972	Eh
Two Electron Energy	1115.24093711	Eh
Potential Energy	-1710.74367104	Eh
Kinetic Energy	852.72242415	Eh
Virial Ratio	2.00621401

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.67597	-15.00140	1.67457
y	5.72852	-4.33512	1.39340
z	8.10233	-7.01948	1.08285
μ [Debye]			6.18358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02124689	Eh
Dispersion correction	-0.00962924	Eh
Final Single Point Energy	-857.9483231	Eh
CPCM Dielectric	-0.07278206	Eh
Nuclear Repulsion	790.06859572	Eh

Report data

This HTML file

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