/4H2O/4H2O-BF3/water CONF8

Title:	/4H2O/4H2O-BF3/water CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499076
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H8BF3O4
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF8_orca
B	0.563081	-0.937491	-0.140131
F	0.248789	-0.895807	-1.492783
F	-0.378089	-1.694709	0.547855
F	1.839129	-1.439269	0.047593
O	0.531047	0.448221	0.454699
H	1.316669	1.043826	0.190711
H	-0.356916	0.977160	0.334110
H	-2.574561	-0.960108	0.927236
O	-1.620967	1.705503	0.181220
H	-2.308838	1.033352	0.414687
O	2.533759	1.875952	-0.224102
H	3.299513	1.336622	0.020029
H	-1.735752	1.856286	-0.768213
H	2.514629	1.831453	-1.188889
O	-3.284324	-0.315224	0.821928
H	-3.723708	-0.578283	0.006697

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	F2	1.389311
B1	F4	1.383951
B1	O5	1.508326
B1	F3	1.390146
O5	H6	1.020606
O5	H7	1.040575
H8	O15	0.964743
O9	H10	0.989677
O9	H13	0.968160
O11	H12	0.967913
O11	H14	0.966002
O15	H16	0.962736

Solvation input


CPCM Dielectric	-0.06129992Eh
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	-629.14823255	Eh
Nuclear Repulsion	446.18775019	Eh
Electronic Energy	-1075.33598274	Eh
One Electron Energy	-1762.25136981	Eh
Two Electron Energy	686.91538707	Eh
Potential Energy	-1254.45114414	Eh
Kinetic Energy	625.30291159	Eh
Virial Ratio	2.00614953

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.54464	5.32454	-0.22010
y	11.22884	-9.42278	1.80607
z	0.86386	-2.30169	-1.43783
μ [Debye]			5.89439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14823255	Eh
Dispersion correction	-0.00521968	Eh
Final Single Point Energy	-629.10061838	Eh
CPCM Dielectric	-0.06129992	Eh
Nuclear Repulsion	446.18775019	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF8_orca
B	0.565535	-0.938844	-0.137549
F	0.248934	-0.897176	-1.489915
F	-0.369285	-1.704151	0.552311
F	1.845408	-1.435972	0.044833
O	0.529713	0.447354	0.457309
H	1.315204	1.040835	0.190955
H	-0.357934	0.975952	0.331252
H	-2.591535	-0.971689	0.927165
O	-1.622834	1.703168	0.179093
H	-2.308340	1.028493	0.409328
O	2.533705	1.870573	-0.228418
H	3.301451	1.340638	0.020680
H	-1.739152	1.861133	-0.765614
H	2.533082	1.845438	-1.193746
O	-3.286677	-0.311563	0.824468
H	-3.733798	-0.566725	0.010422

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	F2	1.389556
B1	F4	1.385090
B1	O5	1.508869
B1	F3	1.391219
O5	H6	1.019882
O5	H7	1.040780
H8	O15	0.964124
O9	H10	0.988996
O9	H13	0.964860
O11	H12	0.965565
O11	H14	0.965655
O15	H16	0.963170

Solvation input


CPCM Dielectric	-0.06134823Eh
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	-629.14823264	Eh
Nuclear Repulsion	445.94988144	Eh
Electronic Energy	-1075.09811409	Eh
One Electron Energy	-1761.81570783	Eh
Two Electron Energy	686.71759374	Eh
Potential Energy	-1254.45609399	Eh
Kinetic Energy	625.30786134	Eh
Virial Ratio	2.00614157

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.57816	5.34040	-0.23776
y	11.25607	-9.42611	1.82996
z	0.84957	-2.28906	-1.43949
μ [Debye]			5.94879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14823264	Eh
Dispersion correction	-0.00520821	Eh
Final Single Point Energy	-629.1007992	Eh
CPCM Dielectric	-0.06134823	Eh
Nuclear Repulsion	445.94988144	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF8_orca
B	0.572652	-0.941446	-0.135460
F	0.247869	-0.901157	-1.486104
F	-0.350467	-1.716748	0.560666
F	1.859022	-1.428863	0.038591
O	0.530954	0.445819	0.458011
H	1.314502	1.036715	0.182727
H	-0.357138	0.973148	0.326567
H	-2.620369	-0.983142	0.927855
O	-1.623962	1.696967	0.175799
H	-2.307503	1.021590	0.409384
O	2.536877	1.866767	-0.230130
H	3.306239	1.343949	0.023457
H	-1.747840	1.863769	-0.764712
H	2.553967	1.863656	-1.195523
O	-3.297667	-0.304099	0.826959
H	-3.753627	-0.549497	0.014358

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	F2	1.389729
B1	F4	1.386585
B1	O5	1.509454
B1	F3	1.392061
O5	H6	1.019258
O5	H7	1.041182
H8	O15	0.964371
O9	H10	0.988901
O9	H13	0.963187
O11	H12	0.964138
O11	H14	0.965549
O15	H16	0.963556

Solvation input


CPCM Dielectric	-0.06153243Eh
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	-629.14801945	Eh
Nuclear Repulsion	445.44990488	Eh
Electronic Energy	-1074.59792433	Eh
One Electron Energy	-1760.87470275	Eh
Two Electron Energy	686.27677842	Eh
Potential Energy	-1254.45658375	Eh
Kinetic Energy	625.30856430	Eh
Virial Ratio	2.00614010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.65651	5.37853	-0.27797
y	11.28927	-9.43647	1.85280
z	0.83366	-2.27643	-1.44277
μ [Debye]			6.01056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14801945	Eh
Dispersion correction	-0.00518906	Eh
Final Single Point Energy	-629.10082506	Eh
CPCM Dielectric	-0.06153243	Eh
Nuclear Repulsion	445.44990488	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF8_orca
B	0.582805	-0.944918	-0.135573
F	0.251488	-0.906396	-1.484489
F	-0.329530	-1.729103	0.564662
F	1.875017	-1.421076	0.033382
O	0.533189	0.442926	0.457161
H	1.316302	1.033282	0.180416
H	-0.355685	0.968278	0.320203
H	-2.651231	-0.989783	0.930860
O	-1.623828	1.688746	0.174029
H	-2.308508	1.014235	0.407854
O	2.539057	1.866464	-0.232013
H	3.310254	1.348457	0.025817
H	-1.753691	1.866479	-0.763813
H	2.567235	1.876255	-1.196399
O	-3.312768	-0.294957	0.830618
H	-3.776568	-0.531492	0.019605

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	F2	1.389543
B1	F4	1.387474
B1	O5	1.509936
B1	F3	1.391988
O5	H6	1.019006
O5	H7	1.041561
H8	O15	0.964605
O9	H10	0.989154
O9	H13	0.963328
O11	H12	0.964133
O11	H14	0.964847
O15	H16	0.963743

Solvation input


CPCM Dielectric	-0.06178542Eh
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	-629.14777106	Eh
Nuclear Repulsion	444.91205423	Eh
Electronic Energy	-1074.05982530	Eh
One Electron Energy	-1759.85246660	Eh
Two Electron Energy	685.79264130	Eh
Potential Energy	-1254.45528633	Eh
Kinetic Energy	625.30751526	Eh
Virial Ratio	2.00614139

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.75887	5.43443	-0.32444
y	11.32256	-9.45252	1.87004
z	0.83396	-2.27494	-1.44098
μ [Debye]			6.05713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14777106	Eh
Dispersion correction	-0.00516893	Eh
Final Single Point Energy	-629.1007953	Eh
CPCM Dielectric	-0.06178542	Eh
Nuclear Repulsion	444.91205423	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF8_orca
B	0.598956	-0.950560	-0.137878
F	0.259926	-0.916188	-1.484540
F	-0.299544	-1.745273	0.566678
F	1.898519	-1.410074	0.025793
O	0.537625	0.438330	0.452971
H	1.318793	1.030360	0.175581
H	-0.353486	0.959777	0.312278
H	-2.695636	-0.994033	0.938280
O	-1.621644	1.676523	0.171024
H	-2.310328	1.006633	0.408519
O	2.542584	1.869096	-0.230556
H	3.315551	1.353984	0.028577
H	-1.759807	1.863916	-0.764181
H	2.578314	1.891745	-1.193659
O	-3.336133	-0.279853	0.835535
H	-3.810123	-0.507025	0.027734

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	F2	1.389108
B1	F4	1.388094
B1	O5	1.510589
B1	F3	1.391140
O5	H6	1.018660
O5	H7	1.042008
H8	O15	0.964804
O9	H10	0.989668
O9	H13	0.963750
O11	H12	0.964349
O11	H14	0.964032
O15	H16	0.963751

Solvation input


CPCM Dielectric	-0.06215428Eh
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	-629.14743411	Eh
Nuclear Repulsion	444.16878469	Eh
Electronic Energy	-1073.31621880	Eh
One Electron Energy	-1758.42772174	Eh
Two Electron Energy	685.11150294	Eh
Potential Energy	-1254.45561128	Eh
Kinetic Energy	625.30817717	Eh
Virial Ratio	2.00613978

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.92042	5.52128	-0.39915
y	11.36808	-9.48288	1.88520
z	0.85288	-2.28359	-1.43071
μ [Debye]			6.10044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14743411	Eh
Dispersion correction	-0.0051414	Eh
Final Single Point Energy	-629.10072652	Eh
CPCM Dielectric	-0.06215428	Eh
Nuclear Repulsion	444.16878469	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF8_orca
B	0.625068	-0.959431	-0.143379
F	0.278349	-0.932415	-1.487699
F	-0.255939	-1.766797	0.565507
F	1.933811	-1.395074	0.015635
O	0.545532	0.430582	0.444827
H	1.323596	1.027883	0.171913
H	-0.350059	0.945359	0.302187
H	-2.762568	-0.995520	0.949963
O	-1.617004	1.657623	0.167321
H	-2.313497	0.996551	0.409703
O	2.547131	1.876648	-0.226156
H	3.321975	1.362319	0.030169
H	-1.763096	1.853094	-0.765345
H	2.586316	1.912395	-1.188076
O	-3.373479	-0.255936	0.843910
H	-3.862529	-0.469973	0.041432

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	F2	1.388575
B1	F4	1.388481
B1	O5	1.511439
B1	F3	1.389436
O5	H6	1.018152
O5	H7	1.042797
H8	O15	0.965113
O9	H10	0.990388
O9	H13	0.964063
O11	H12	0.964687
O11	H14	0.963381
O15	H16	0.963822

Solvation input


CPCM Dielectric	-0.06278521Eh
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	-629.14700619	Eh
Nuclear Repulsion	443.05562538	Eh
Electronic Energy	-1072.20263156	Eh
One Electron Energy	-1756.27459561	Eh
Two Electron Energy	684.07196404	Eh
Potential Energy	-1254.45670396	Eh
Kinetic Energy	625.30969777	Eh
Virial Ratio	2.00613665

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.17646	5.66427	-0.51219
y	11.43325	-9.53364	1.89961
z	0.89679	-2.30850	-1.41171
μ [Debye]			6.15503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14700619	Eh
Dispersion correction	-0.00510178	Eh
Final Single Point Energy	-629.10062417	Eh
CPCM Dielectric	-0.06278521	Eh
Nuclear Repulsion	443.05562538	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF8_orca
B	0.633831	-0.962317	-0.146982
F	0.289450	-0.937752	-1.491845
F	-0.246502	-1.769812	0.560286
F	1.942872	-1.393446	0.014109
O	0.549369	0.427373	0.440875
H	1.325882	1.028646	0.172756
H	-0.348599	0.939545	0.301919
H	-2.778970	-0.986908	0.953288
O	-1.614779	1.650761	0.167056
H	-2.315362	0.994644	0.411310
O	2.547828	1.882637	-0.222368
H	3.322761	1.365352	0.028580
H	-1.758858	1.841651	-0.766715
H	2.579974	1.915551	-1.184520
O	-3.387104	-0.248055	0.847495
H	-3.878189	-0.460568	0.046612

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	F2	1.388473
B1	F4	1.387592
B1	O5	1.511274
B1	F3	1.388259
O5	H6	1.018032
O5	H7	1.043061
H8	O15	0.962768
O9	H10	0.990437
O9	H13	0.963912
O11	H12	0.964925
O11	H14	0.963251
O15	H16	0.963193

Solvation input


CPCM Dielectric	-0.06300636Eh
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	-629.14692540	Eh
Nuclear Repulsion	442.78540430	Eh
Electronic Energy	-1071.93232970	Eh
One Electron Energy	-1755.72594896	Eh
Two Electron Energy	683.79361925	Eh
Potential Energy	-1254.46605781	Eh
Kinetic Energy	625.31913240	Eh
Virial Ratio	2.00612134

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.25501	5.71393	-0.54108
y	11.44982	-9.55239	1.89744
z	0.92555	-2.32915	-1.40360
μ [Debye]			6.15469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.1469254	Eh
Dispersion correction	-0.00509316	Eh
Final Single Point Energy	-629.10061265	Eh
CPCM Dielectric	-0.06300636	Eh
Nuclear Repulsion	442.7854043	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF8_orca
B	0.654119	-0.969834	-0.153176
F	0.312336	-0.951070	-1.499037
F	-0.221092	-1.781426	0.552990
F	1.966518	-1.387710	0.009496
O	0.557332	0.419822	0.432552
H	1.329283	1.028712	0.170391
H	-0.345785	0.925338	0.298053
H	-2.828518	-0.986756	0.962150
O	-1.608950	1.636229	0.164442
H	-2.316351	0.989429	0.412964
O	2.548606	1.894401	-0.215234
H	3.324769	1.375037	0.028193
H	-1.752268	1.821555	-0.770424
H	2.576184	1.929962	-1.178659
O	-3.412584	-0.226871	0.855395
H	-3.919975	-0.429547	0.061570

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	F2	1.388708
B1	F4	1.386894
B1	O5	1.511155
B1	F3	1.386848
O5	H6	1.017538
O5	H7	1.043675
H8	O15	0.964342
O9	H10	0.990217
O9	H13	0.963774
O11	H12	0.965103
O11	H14	0.964475
O15	H16	0.963681

Solvation input


CPCM Dielectric	-0.06352352Eh
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	-629.14669751	Eh
Nuclear Repulsion	442.02723134	Eh
Electronic Energy	-1071.17392885	Eh
One Electron Energy	-1754.25095169	Eh
Two Electron Energy	683.07702284	Eh
Potential Energy	-1254.46732854	Eh
Kinetic Energy	625.32063103	Eh
Virial Ratio	2.00611857

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.45174	5.82187	-0.62987
y	11.49567	-9.60129	1.89438
z	0.97758	-2.36165	-1.38407
μ [Debye]			6.17456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14669751	Eh
Dispersion correction	-0.00506756	Eh
Final Single Point Energy	-629.10053521	Eh
CPCM Dielectric	-0.06352352	Eh
Nuclear Repulsion	442.02723134	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF8_orca
B	0.653803	-0.970461	-0.154376
F	0.318896	-0.950815	-1.502559
F	-0.227002	-1.780788	0.547461
F	1.964588	-1.391069	0.013017
O	0.557237	0.418339	0.432223
H	1.328424	1.028891	0.172221
H	-0.346209	0.923366	0.299166
H	-2.824912	-0.986375	0.960539
O	-1.607827	1.636742	0.163160
H	-2.315248	0.991298	0.413778
O	2.545835	1.897218	-0.213671
H	3.322243	1.377723	0.028033
H	-1.748781	1.815444	-0.773521
H	2.570503	1.928768	-1.177809
O	-3.408016	-0.225231	0.857843
H	-3.919915	-0.425778	0.066152

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	F2	1.389297
B1	F4	1.386755
B1	O5	1.510692
B1	F3	1.387452
O5	H6	1.017401
O5	H7	1.043538
H8	O15	0.964312
O9	H10	0.989875
O9	H13	0.963937
O11	H12	0.964938
O11	H14	0.964969
O15	H16	0.963864

Solvation input


CPCM Dielectric	-0.06355145Eh
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	-629.14672649	Eh
Nuclear Repulsion	442.07416376	Eh
Electronic Energy	-1071.22089025	Eh
One Electron Energy	-1754.33284103	Eh
Two Electron Energy	683.11195078	Eh
Potential Energy	-1254.46288882	Eh
Kinetic Energy	625.31616232	Eh
Virial Ratio	2.00612580

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.45190	5.81748	-0.63442
y	11.49806	-9.60809	1.88998
z	0.98987	-2.37021	-1.38035
μ [Debye]			6.16345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14672649	Eh
Dispersion correction	-0.00507099	Eh
Final Single Point Energy	-629.10055356	Eh
CPCM Dielectric	-0.06355145	Eh
Nuclear Repulsion	442.07416376	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF8_orca
B	0.653803	-0.970461	-0.154376
F	0.318896	-0.950815	-1.502559
F	-0.227002	-1.780788	0.547461
F	1.964588	-1.391069	0.013017
O	0.557237	0.418339	0.432223
H	1.328424	1.028891	0.172221
H	-0.346209	0.923366	0.299166
H	-2.824912	-0.986375	0.960539
O	-1.607827	1.636742	0.163160
H	-2.315248	0.991298	0.413778
O	2.545835	1.897218	-0.213671
H	3.322243	1.377723	0.028033
H	-1.748781	1.815444	-0.773521
H	2.570503	1.928768	-1.177809
O	-3.408016	-0.225231	0.857843
H	-3.919915	-0.425778	0.066152

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	F2	1.389297
B1	F4	1.386755
B1	O5	1.510692
B1	F3	1.387452
O5	H6	1.017401
O5	H7	1.043538
H8	O15	0.964312
O9	H10	0.989875
O9	H13	0.963937
O11	H12	0.964938
O11	H14	0.964969
O15	H16	0.963864

Solvation input


CPCM Dielectric	-0.06355207Eh
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	-629.14674396	Eh
Nuclear Repulsion	442.07416376	Eh
Electronic Energy	-1071.22090772	Eh
One Electron Energy	-1754.33384608	Eh
Two Electron Energy	683.11293837	Eh
Potential Energy	-1254.46407142	Eh
Kinetic Energy	625.31732746	Eh
Virial Ratio	2.00612396

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.45190	5.81753	-0.63437
y	11.49806	-9.60805	1.89002
z	0.98987	-2.37016	-1.38029
μ [Debye]			6.16342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14674396	Eh
Dispersion correction	-0.00507099	Eh
Final Single Point Energy	-629.10057102	Eh
CPCM Dielectric	-0.06355207	Eh
Nuclear Repulsion	442.07416376	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