/7H2O/7H2O-BF3/water CONF69

Title:	/7H2O/7H2O-BF3/water CONF69_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496483
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 CONF69_orca
O	0.418215	1.770571	1.268905
H	1.035874	0.981670	1.538823
H	0.585102	1.992048	0.274421
H	2.525115	-0.395782	1.255621
O	1.968890	0.050273	-2.011346
H	1.298975	-0.682771	-1.955016
O	-1.976735	0.900506	1.373606
H	-0.549624	1.438727	1.332516
H	2.317651	0.029048	-2.908671
H	-2.119250	0.595844	2.279313
O	1.884987	-0.146272	1.975297
H	1.287295	-0.899713	2.047064
O	0.213204	-1.916887	-1.728415
H	-0.443771	-1.862510	-2.435967
H	-0.290565	-1.711704	-0.925284
O	0.756783	2.284414	-1.183661
H	1.217192	1.490537	-1.549807
H	-0.135830	2.238170	-1.546231
O	3.559507	-0.820547	0.023477
H	3.077115	-0.478498	-0.763360
H	3.466964	-1.779506	-0.044734
B	-2.260557	-0.143647	0.396611
F	-1.352070	-1.233699	0.540125
F	-3.552165	-0.653089	0.541178
F	-2.102849	0.409820	-0.874635

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	1.032425
O1	H8	1.025124
O1	H2	1.037653
H4	O11	0.994964
O5	H9	0.962952
O5	H6	0.994642
O7	H10	0.966144
O7	B22	1.457851
O11	H12	0.964396
O13	H15	0.970001
O13	H14	0.967059
O16	H17	0.988069
O16	H18	0.964548
O19	H20	0.984282
O19	H21	0.965826
B22	F25	1.395444
B22	F23	1.426239
B22	F24	1.395952

Solvation input


CPCM Dielectric	-0.07910688Eh
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	-858.02532846	Eh
Nuclear Repulsion	795.78421786	Eh
Electronic Energy	-1653.80954632	Eh
One Electron Energy	-2774.71526378	Eh
Two Electron Energy	1120.90571746	Eh
Potential Energy	-1710.71489471	Eh
Kinetic Energy	852.68956626	Eh
Virial Ratio	2.00625757

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.50454	-20.14507	2.35947
y	2.13965	-3.14376	-1.00411
z	-3.70009	2.12810	-1.57199
μ [Debye]			7.64507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02532846	Eh
Dispersion correction	-0.00973614	Eh
Final Single Point Energy	-857.95032876	Eh
CPCM Dielectric	-0.07910688	Eh
Nuclear Repulsion	795.78421786	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF69_orca
O	0.418220	1.771840	1.267164
H	1.041902	0.988767	1.542646
H	0.582556	1.989324	0.271049
H	2.522085	-0.398411	1.255479
O	1.971520	0.048320	-2.008438
H	1.297392	-0.679552	-1.956797
O	-1.976219	0.900072	1.376180
H	-0.546453	1.432780	1.335123
H	2.316771	0.030873	-2.907386
H	-2.120840	0.598414	2.280716
O	1.880277	-0.148913	1.973458
H	1.282462	-0.902067	2.043457
O	0.210957	-1.920238	-1.734137
H	-0.442541	-1.852633	-2.439038
H	-0.289036	-1.713122	-0.929875
O	0.756546	2.282437	-1.185578
H	1.216359	1.487834	-1.552378
H	-0.134460	2.239174	-1.551331
O	3.562432	-0.814287	0.023822
H	3.074714	-0.492491	-0.765733
H	3.491160	-1.773610	-0.032780
B	-2.263358	-0.143514	0.400026
F	-1.355572	-1.233940	0.538495
F	-3.557080	-0.649945	0.548069
F	-2.110344	0.409898	-0.872380

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	1.032739
O1	H8	1.024780
O1	H2	1.038303
H4	O11	0.994817
O5	H9	0.963125
O5	H6	0.993435
O7	H10	0.964416
O7	B22	1.457531
O11	H12	0.964118
O13	H15	0.969395
O13	H14	0.963595
O16	H17	0.988617
O16	H18	0.964126
O19	H20	0.982252
O19	H21	0.963631
B22	F25	1.395957
B22	F23	1.425580
B22	F24	1.397178

Solvation input


CPCM Dielectric	-0.07935785Eh
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	-858.02540876	Eh
Nuclear Repulsion	795.50466621	Eh
Electronic Energy	-1653.53007496	Eh
One Electron Energy	-2774.15609646	Eh
Two Electron Energy	1120.62602150	Eh
Potential Energy	-1710.73117332	Eh
Kinetic Energy	852.70576456	Eh
Virial Ratio	2.00623855

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.55652	-20.16239	2.39414
y	2.13585	-3.13711	-1.00127
z	-3.71931	2.14808	-1.57122
μ [Debye]			7.71098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02540876	Eh
Dispersion correction	-0.00972683	Eh
Final Single Point Energy	-857.95053404	Eh
CPCM Dielectric	-0.07935785	Eh
Nuclear Repulsion	795.50466621	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF69_orca
O	0.418917	1.769680	1.264185
H	1.034278	0.977827	1.534462
H	0.581129	1.990601	0.267907
H	2.521951	-0.397477	1.256289
O	1.976025	0.043509	-2.004449
H	1.301091	-0.681960	-1.959269
O	-1.976490	0.899885	1.382185
H	-0.547330	1.437243	1.333453
H	2.317404	0.032831	-2.905216
H	-2.123260	0.601826	2.286199
O	1.876471	-0.151333	1.971784
H	1.281017	-0.906351	2.038294
O	0.204257	-1.924392	-1.744400
H	-0.445684	-1.837190	-2.447375
H	-0.290590	-1.716206	-0.938126
O	0.758090	2.278192	-1.187831
H	1.216827	1.481653	-1.553360
H	-0.130596	2.239769	-1.559145
O	3.571936	-0.805747	0.027632
H	3.077081	-0.499908	-0.762286
H	3.524624	-1.765681	-0.020346
B	-2.268801	-0.142352	0.406935
F	-1.361049	-1.232163	0.538251
F	-3.564552	-0.646387	0.561184
F	-2.123288	0.411145	-0.867143

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	1.033290
O1	H8	1.024180
O1	H2	1.038629
H4	O11	0.994567
O5	H9	0.963346
O5	H6	0.991908
O7	H10	0.963131
O7	B22	1.456989
O11	H12	0.963868
O13	H15	0.968655
O13	H14	0.961354
O16	H17	0.989204
O16	H18	0.963905
O19	H20	0.981014
O19	H21	0.962296
B22	F25	1.396713
B22	F23	1.424411
B22	F24	1.398862

Solvation input


CPCM Dielectric	-0.07983202Eh
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	-858.02528646	Eh
Nuclear Repulsion	794.92466199	Eh
Electronic Energy	-1652.94994845	Eh
One Electron Energy	-2773.00195938	Eh
Two Electron Energy	1120.05201092	Eh
Potential Energy	-1710.74381173	Eh
Kinetic Energy	852.71852527	Eh
Virial Ratio	2.00622334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.63085	-20.19694	2.43391
y	2.13091	-3.11988	-0.98897
z	-3.77885	2.18758	-1.59127
μ [Debye]			7.80713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02528646	Eh
Dispersion correction	-0.00971124	Eh
Final Single Point Energy	-857.95060131	Eh
CPCM Dielectric	-0.07983202	Eh
Nuclear Repulsion	794.92466199	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF69_orca
O	0.419577	1.768580	1.259301
H	1.035815	0.977920	1.534415
H	0.579438	1.983070	0.260581
H	2.520968	-0.397235	1.257723
O	1.981292	0.035998	-1.999931
H	1.307024	-0.688685	-1.961172
O	-1.977672	0.900715	1.389088
H	-0.545278	1.435180	1.334569
H	2.319814	0.032485	-2.901989
H	-2.128028	0.607199	2.293859
O	1.868690	-0.156978	1.968757
H	1.274003	-0.913463	2.026156
O	0.192275	-1.929402	-1.759728
H	-0.455225	-1.815820	-2.461839
H	-0.296517	-1.721817	-0.950290
O	0.759051	2.271863	-1.191716
H	1.218324	1.473693	-1.553998
H	-0.126728	2.237808	-1.570343
O	3.587255	-0.791754	0.035764
H	3.086387	-0.500096	-0.755448
H	3.569491	-1.753313	-0.006902
B	-2.276889	-0.140231	0.415655
F	-1.369786	-1.229558	0.539713
F	-3.574311	-0.642058	0.577811
F	-2.139509	0.412926	-0.860258

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	1.033926
O1	H8	1.023604
O1	H2	1.039510
H4	O11	0.994364
O5	H9	0.963493
O5	H6	0.990608
O7	H10	0.963000
O7	B22	1.456252
O11	H12	0.963959
O13	H15	0.968090
O13	H14	0.961830
O16	H17	0.989573
O16	H18	0.963910
O19	H20	0.980790
O19	H21	0.962669
B22	F25	1.397430
B22	F23	1.422976
B22	F24	1.400510

Solvation input


CPCM Dielectric	-0.08030769Eh
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	-858.02512276	Eh
Nuclear Repulsion	794.05663729	Eh
Electronic Energy	-1652.08176004	Eh
One Electron Energy	-2771.29678133	Eh
Two Electron Energy	1119.21502129	Eh
Potential Energy	-1710.74227117	Eh
Kinetic Energy	852.71714842	Eh
Virial Ratio	2.00622478

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.74240	-20.24279	2.49961
y	2.12022	-3.09607	-0.97585
z	-3.85431	2.24088	-1.61343
μ [Debye]			7.95850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02512276	Eh
Dispersion correction	-0.0096877	Eh
Final Single Point Energy	-857.95066141	Eh
CPCM Dielectric	-0.08030769	Eh
Nuclear Repulsion	794.05663729	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF69_orca
O	0.419599	1.765821	1.255376
H	1.034645	0.973201	1.530001
H	0.576795	1.979032	0.255204
H	2.523717	-0.397694	1.260790
O	1.987346	0.025554	-1.995364
H	1.310456	-0.696244	-1.961437
O	-1.980895	0.903229	1.396250
H	-0.545286	1.435461	1.335870
H	2.325008	0.026715	-2.897639
H	-2.133857	0.613087	2.302400
O	1.862366	-0.162839	1.964989
H	1.268435	-0.920915	2.012046
O	0.176602	-1.932677	-1.778251
H	-0.470069	-1.794507	-2.478815
H	-0.307180	-1.727865	-0.965317
O	0.761189	2.262266	-1.195015
H	1.220365	1.462538	-1.553572
H	-0.122323	2.232341	-1.579511
O	3.606286	-0.773701	0.046023
H	3.103017	-0.493864	-0.748140
H	3.614044	-1.735992	0.005287
B	-2.285274	-0.137257	0.424641
F	-1.378655	-1.226300	0.543150
F	-3.582850	-0.638581	0.592819
F	-2.154011	0.416234	-0.852055

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	1.034656
O1	H8	1.023045
O1	H2	1.040167
H4	O11	0.994202
O5	H9	0.963388
O5	H6	0.990113
O7	H10	0.963684
O7	B22	1.455775
O11	H12	0.964182
O13	H15	0.967913
O13	H14	0.963361
O16	H17	0.989429
O16	H18	0.964016
O19	H20	0.980960
O19	H21	0.963184
B22	F25	1.397689
B22	F23	1.421976
B22	F24	1.401183

Solvation input


CPCM Dielectric	-0.08062922Eh
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	-858.02496139	Eh
Nuclear Repulsion	793.20675386	Eh
Electronic Energy	-1651.23171526	Eh
One Electron Energy	-2769.63173845	Eh
Two Electron Energy	1118.40002319	Eh
Potential Energy	-1710.73570001	Eh
Kinetic Energy	852.71073862	Eh
Virial Ratio	2.00623215

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.84557	-20.28906	2.55651
y	2.10499	-3.06939	-0.96440
z	-3.93507	2.29606	-1.63901
μ [Debye]			8.09878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02496139	Eh
Dispersion correction	-0.00966402	Eh
Final Single Point Energy	-857.95070466	Eh
CPCM Dielectric	-0.08062922	Eh
Nuclear Repulsion	793.20675386	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF69_orca
O	0.419211	1.761908	1.252852
H	1.032991	0.968097	1.528200
H	0.575627	1.970907	0.251094
H	2.529182	-0.394797	1.263282
O	1.993051	0.014227	-1.991676
H	1.313812	-0.705443	-1.961595
O	-1.985365	0.907222	1.402631
H	-0.546321	1.436049	1.337723
H	2.333015	0.017931	-2.892860
H	-2.139142	0.618461	2.309739
O	1.858545	-0.168605	1.961602
H	1.265589	-0.928487	1.995006
O	0.159545	-1.930589	-1.796399
H	-0.487237	-1.780032	-2.494401
H	-0.322032	-1.730606	-0.981077
O	0.761953	2.251274	-1.197247
H	1.222877	1.451498	-1.552614
H	-0.120199	2.221545	-1.584713
O	3.625617	-0.754742	0.056580
H	3.120880	-0.482697	-0.739560
H	3.649858	-1.716324	0.014600
B	-2.292570	-0.133292	0.431994
F	-1.386213	-1.222432	0.547752
F	-3.589176	-0.635100	0.603192
F	-2.164007	0.421083	-0.844428

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	1.035213
O1	H8	1.022565
O1	H2	1.040518
H4	O11	0.994267
O5	H9	0.963183
O5	H6	0.990048
O7	H10	0.964300
O7	B22	1.455741
O11	H12	0.964434
O13	H15	0.967812
O13	H14	0.963432
O16	H17	0.989130
O16	H18	0.963953
O19	H20	0.981125
O19	H21	0.962803
B22	F25	1.397538
B22	F23	1.421657
B22	F24	1.400824

Solvation input


CPCM Dielectric	-0.08070396Eh
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	-858.02484996	Eh
Nuclear Repulsion	792.60899714	Eh
Electronic Energy	-1650.63384709	Eh
One Electron Energy	-2768.45590503	Eh
Two Electron Energy	1117.82205794	Eh
Potential Energy	-1710.73295121	Eh
Kinetic Energy	852.70810126	Eh
Virial Ratio	2.00623513

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.92744	-20.32756	2.59988
y	2.07426	-3.04211	-0.96785
z	-4.00419	2.34110	-1.66309
μ [Debye]			8.22143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02484996	Eh
Dispersion correction	-0.00964763	Eh
Final Single Point Energy	-857.95073503	Eh
CPCM Dielectric	-0.08070396	Eh
Nuclear Repulsion	792.60899714	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF69_orca
O	0.418288	1.757359	1.252661
H	1.030757	0.962047	1.526766
H	0.573896	1.964265	0.249935
H	2.536097	-0.391481	1.265513
O	1.998540	0.001212	-1.988894
H	1.314263	-0.714012	-1.962863
O	-1.990567	0.912169	1.408289
H	-0.548141	1.436392	1.340636
H	2.341892	0.006012	-2.888681
H	-2.143092	0.622704	2.315421
O	1.856759	-0.174401	1.958343
H	1.265643	-0.936168	1.977821
O	0.142578	-1.925475	-1.812987
H	-0.504512	-1.765705	-2.508495
H	-0.337475	-1.729340	-0.996002
O	0.761525	2.237411	-1.198465
H	1.225334	1.438568	-1.551517
H	-0.120223	2.204431	-1.586383
O	3.643593	-0.732463	0.065971
H	3.135104	-0.473597	-0.732706
H	3.686083	-1.694180	0.025328
B	-2.298973	-0.128195	0.437312
F	-1.392612	-1.217862	0.551627
F	-3.594438	-0.630326	0.609201
F	-2.170815	0.427706	-0.838210

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	1.035608
O1	H8	1.022127
O1	H2	1.040564
H4	O11	0.994302
O5	H9	0.963084
O5	H6	0.990181
O7	H10	0.964335
O7	B22	1.456114
O11	H12	0.964410
O13	H15	0.967670
O13	H14	0.963319
O16	H17	0.988896
O16	H18	0.963871
O19	H20	0.981559
O19	H21	0.963513
B22	F25	1.397285
B22	F23	1.421947
B22	F24	1.399968

Solvation input


CPCM Dielectric	-0.08068916Eh
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	-858.02479992	Eh
Nuclear Repulsion	792.24468115	Eh
Electronic Energy	-1650.26948108	Eh
One Electron Energy	-2767.74035474	Eh
Two Electron Energy	1117.47087366	Eh
Potential Energy	-1710.73163683	Eh
Kinetic Energy	852.70683691	Eh
Virial Ratio	2.00623657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.99558	-20.36124	2.63434
y	2.02717	-3.00961	-0.98245
z	-4.05465	2.37204	-1.68261
μ [Debye]			8.32846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02479992	Eh
Dispersion correction	-0.0096387	Eh
Final Single Point Energy	-857.95075321	Eh
CPCM Dielectric	-0.08068916	Eh
Nuclear Repulsion	792.24468115	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF69_orca
O	0.418288	1.757359	1.252661
H	1.030757	0.962047	1.526766
H	0.573896	1.964265	0.249935
H	2.536097	-0.391481	1.265513
O	1.998540	0.001212	-1.988894
H	1.314263	-0.714012	-1.962863
O	-1.990567	0.912169	1.408289
H	-0.548141	1.436392	1.340636
H	2.341892	0.006012	-2.888681
H	-2.143092	0.622704	2.315421
O	1.856759	-0.174401	1.958343
H	1.265643	-0.936168	1.977821
O	0.142578	-1.925475	-1.812987
H	-0.504512	-1.765705	-2.508495
H	-0.337475	-1.729340	-0.996002
O	0.761525	2.237411	-1.198465
H	1.225334	1.438568	-1.551517
H	-0.120223	2.204431	-1.586383
O	3.643593	-0.732463	0.065971
H	3.135104	-0.473597	-0.732706
H	3.686083	-1.694180	0.025328
B	-2.298973	-0.128195	0.437312
F	-1.392612	-1.217862	0.551627
F	-3.594438	-0.630326	0.609201
F	-2.170815	0.427706	-0.838210

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	1.035608
O1	H8	1.022127
O1	H2	1.040564
H4	O11	0.994302
O5	H9	0.963084
O5	H6	0.990181
O7	H10	0.964335
O7	B22	1.456114
O11	H12	0.964410
O13	H15	0.967670
O13	H14	0.963319
O16	H17	0.988896
O16	H18	0.963871
O19	H20	0.981559
O19	H21	0.963513
B22	F25	1.397285
B22	F23	1.421947
B22	F24	1.399968

Solvation input


CPCM Dielectric	-0.08068908Eh
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	-858.02478670	Eh
Nuclear Repulsion	792.24468115	Eh
Electronic Energy	-1650.26946786	Eh
One Electron Energy	-2767.73961950	Eh
Two Electron Energy	1117.47015164	Eh
Potential Energy	-1710.73081875	Eh
Kinetic Energy	852.70603205	Eh
Virial Ratio	2.00623750

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.99558	-20.36112	2.63446
y	2.02717	-3.00964	-0.98247
z	-4.05465	2.37208	-1.68257
μ [Debye]			8.32867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0247867	Eh
Dispersion correction	-0.0096387	Eh
Final Single Point Energy	-857.95073999	Eh
CPCM Dielectric	-0.08068908	Eh
Nuclear Repulsion	792.24468115	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