/6H2O/6Agua-BF3/gas CONF34

Title:	/6H2O/6Agua-BF3/gas CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498630
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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]

22
/6H2O/6Agua-BF3/gas CONF34_orca
B	0.919909	0.002119	-0.114131
F	1.369262	-1.309005	-0.229217
F	1.943309	0.909896	-0.237235
F	-0.079127	0.252575	-1.065416
O	0.328686	0.147236	1.276500
H	-0.476071	-0.467078	1.478409
H	0.106994	1.101006	1.553259
H	-0.052933	2.694004	-1.187273
H	0.116808	-3.567270	-2.211884
H	-2.096782	-1.127316	-1.244622
O	-0.267752	2.570967	1.824093
H	-1.186644	2.729172	2.050047
O	-1.677489	-1.300054	1.689759
H	-1.494855	-2.113469	2.165622
H	-0.103471	3.027576	0.967656
H	-2.019908	-1.567386	0.789727
O	-0.137569	-3.445016	-1.295570
H	0.506898	-2.823993	-0.929281
O	0.293233	3.432909	-0.676433
H	1.244513	3.289851	-0.695702
O	-2.331182	-1.929032	-0.768865
H	-1.633737	-2.571369	-1.023331

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	F4	1.402050
B1	F3	1.373521
B1	F2	1.390758
B1	O5	1.518044
O5	H7	1.017556
O5	H6	1.032368
H8	O19	0.962688
H9	O17	0.958794
H10	O21	0.961268
O11	H12	0.959399
O11	H15	0.984360
O13	H14	0.959919
O13	H16	0.999387
O17	H18	0.967044
O19	H20	0.962170
O21	H22	0.981723

Total SCF energy

	Value	Units
Total Energy	-781.68815481	Eh
Nuclear Repulsion	677.05648102	Eh
Electronic Energy	-1458.74463583	Eh
One Electron Energy	-2432.77353467	Eh
Two Electron Energy	974.02889883	Eh
Potential Energy	-1558.70001858	Eh
Kinetic Energy	777.01186378	Eh
Virial Ratio	2.00601830

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.55632	9.86976	-0.68656
y	-0.62682	0.69973	0.07291
z	2.95705	-3.17893	-0.22189
μ [Debye]			1.84331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68815481	Eh
Dispersion correction	-0.00821659	Eh
Final Single Point Energy	-781.62080913	Eh
Nuclear Repulsion	677.05648102	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF34_orca
B	0.919856	0.001874	-0.113973
F	1.368936	-1.309407	-0.228675
F	1.943463	0.909367	-0.237407
F	-0.078921	0.252173	-1.065665
O	0.328677	0.147718	1.276548
H	-0.475971	-0.466634	1.479176
H	0.106932	1.101626	1.552830
H	-0.052016	2.693011	-1.187197
H	0.116252	-3.564448	-2.212657
H	-2.098696	-1.126938	-1.243211
O	-0.268100	2.571653	1.824431
H	-1.187734	2.728622	2.048357
O	-1.676654	-1.300410	1.690339
H	-1.494183	-2.114662	2.164718
H	-0.103309	3.026535	0.967181
H	-2.020301	-1.565893	0.790108
O	-0.137329	-3.445010	-1.295887
H	0.507606	-2.825327	-0.928257
O	0.293226	3.432887	-0.677207
H	1.244549	3.289878	-0.694708
O	-2.331098	-1.929678	-0.768091
H	-1.633077	-2.570607	-1.024486

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	F4	1.402114
B1	F3	1.373518
B1	F2	1.390787
B1	O5	1.517996
O5	H7	1.017567
O5	H6	1.032446
H8	O19	0.962652
H9	O17	0.958664
H10	O21	0.961323
O11	H12	0.959432
O11	H15	0.984353
O13	H14	0.959863
O13	H16	0.999495
O17	H18	0.967006
O19	H20	0.962171
O21	H22	0.981714

Total SCF energy

	Value	Units
Total Energy	-781.68813921	Eh
Nuclear Repulsion	677.04019991	Eh
Electronic Energy	-1458.72833912	Eh
One Electron Energy	-2432.73664933	Eh
Two Electron Energy	974.00831022	Eh
Potential Energy	-1558.69980009	Eh
Kinetic Energy	777.01166089	Eh
Virial Ratio	2.00601854

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.55755	9.86916	-0.68839
y	-0.62298	0.69619	0.07321
z	2.95549	-3.17844	-0.22294
μ [Debye]			1.84862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68813921	Eh
Dispersion correction	-0.00821681	Eh
Final Single Point Energy	-781.62080205	Eh
Nuclear Repulsion	677.04019991	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF34_orca
B	0.919925	0.001671	-0.113770
F	1.368809	-1.309699	-0.228156
F	1.943656	0.909040	-0.237124
F	-0.078639	0.252020	-1.065719
O	0.328518	0.147849	1.276567
H	-0.475832	-0.466895	1.479466
H	0.106488	1.101717	1.552697
H	-0.050730	2.691853	-1.187864
H	0.115876	-3.561047	-2.214082
H	-2.099387	-1.126346	-1.242696
O	-0.268951	2.571891	1.824241
H	-1.189133	2.728064	2.046539
O	-1.676217	-1.300678	1.690687
H	-1.493579	-2.114437	2.165850
H	-0.103374	3.026660	0.967108
H	-2.019168	-1.567489	0.790588
O	-0.137649	-3.444443	-1.296939
H	0.507605	-2.826212	-0.927437
O	0.293430	3.431962	-0.677476
H	1.244917	3.289999	-0.694545
O	-2.331438	-1.929221	-0.767681
H	-1.632990	-2.569915	-1.023727

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	F4	1.402145
B1	F3	1.373521
B1	F2	1.390781
B1	O5	1.517948
O5	H7	1.017551
O5	H6	1.032500
H8	O19	0.962654
H9	O17	0.958657
H10	O21	0.961299
O11	H12	0.959448
O11	H15	0.984331
O13	H14	0.959865
O13	H16	0.999491
O17	H18	0.967003
O19	H20	0.962171
O21	H22	0.981773

Total SCF energy

	Value	Units
Total Energy	-781.68813904	Eh
Nuclear Repulsion	677.05587919	Eh
Electronic Energy	-1458.74401823	Eh
One Electron Energy	-2432.76737196	Eh
Two Electron Energy	974.02335373	Eh
Potential Energy	-1558.69969518	Eh
Kinetic Energy	777.01155614	Eh
Virial Ratio	2.00601868

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.55697	9.87010	-0.68687
y	-0.62080	0.69418	0.07339
z	2.95446	-3.17679	-0.22232
μ [Debye]			1.84452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68813904	Eh
Dispersion correction	-0.0082173	Eh
Final Single Point Energy	-781.62080143	Eh
Nuclear Repulsion	677.05587919	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF34_orca
B	0.920164	0.001773	-0.113422
F	1.369256	-1.309487	-0.227764
F	1.943789	0.909304	-0.236490
F	-0.078374	0.252104	-1.065380
O	0.328459	0.147658	1.276810
H	-0.475590	-0.467549	1.479508
H	0.105984	1.101373	1.553002
H	-0.050605	2.691839	-1.188077
H	0.115520	-3.562590	-2.213940
H	-2.099035	-1.126112	-1.242905
O	-0.269623	2.571683	1.823366
H	-1.189369	2.728341	2.047058
O	-1.675941	-1.301043	1.691050
H	-1.493085	-2.115114	2.165678
H	-0.105011	3.027140	0.966433
H	-2.019115	-1.567472	0.790959
O	-0.137848	-3.443565	-1.296978
H	0.507355	-2.824126	-0.929482
O	0.294321	3.431536	-0.677535
H	1.245691	3.288945	-0.695118
O	-2.331467	-1.928496	-0.767344
H	-1.633332	-2.569796	-1.022837

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	F4	1.402130
B1	F3	1.373523
B1	F2	1.390741
B1	O5	1.517940
O5	H7	1.017521
O5	H6	1.032502
H8	O19	0.962693
H9	O17	0.958740
H10	O21	0.961251
O11	H12	0.959433
O11	H15	0.984313
O13	H14	0.959906
O13	H16	0.999458
O17	H18	0.966977
O19	H20	0.962157
O21	H22	0.981802

Total SCF energy

	Value	Units
Total Energy	-781.68815907	Eh
Nuclear Repulsion	677.09007302	Eh
Electronic Energy	-1458.77823210	Eh
One Electron Energy	-2432.83880664	Eh
Two Electron Energy	974.06057454	Eh
Potential Energy	-1558.70023808	Eh
Kinetic Energy	777.01207901	Eh
Virial Ratio	2.00601803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.56005	9.87169	-0.68836
y	-0.62316	0.69487	0.07171
z	2.95020	-3.17412	-0.22392
μ [Debye]			1.84893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68815907	Eh
Dispersion correction	-0.00821767	Eh
Final Single Point Energy	-781.62080987	Eh
Nuclear Repulsion	677.09007302	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF34_orca
B	0.920327	0.001628	-0.113040
F	1.369195	-1.309709	-0.227219
F	1.944150	0.908909	-0.236315
F	-0.078140	0.251956	-1.065083
O	0.328602	0.147741	1.277135
H	-0.475363	-0.467565	1.480051
H	0.106079	1.101472	1.553119
H	-0.049911	2.690784	-1.188040
H	0.115516	-3.560559	-2.214912
H	-2.099997	-1.125639	-1.241781
O	-0.270729	2.571678	1.822818
H	-1.190793	2.728268	2.045234
O	-1.675252	-1.301531	1.691676
H	-1.492321	-2.116033	2.165548
H	-0.104935	3.027162	0.966096
H	-2.019129	-1.567015	0.791556
O	-0.138083	-3.443113	-1.297778
H	0.506903	-2.824072	-0.929168
O	0.294594	3.431140	-0.678165
H	1.245992	3.288602	-0.694931
O	-2.331336	-1.928535	-0.766529
H	-1.633202	-2.569213	-1.023480

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	F4	1.402136
B1	F3	1.373524
B1	F2	1.390728
B1	O5	1.517918
O5	H7	1.017490
O5	H6	1.032539
H8	O19	0.962696
H9	O17	0.958770
H10	O21	0.961262
O11	H12	0.959431
O11	H15	0.984340
O13	H14	0.959912
O13	H16	0.999474
O17	H18	0.967002
O19	H20	0.962162
O21	H22	0.981776

Total SCF energy

	Value	Units
Total Energy	-781.68815635	Eh
Nuclear Repulsion	677.10233379	Eh
Electronic Energy	-1458.79049014	Eh
One Electron Energy	-2432.86193307	Eh
Two Electron Energy	974.07144293	Eh
Potential Energy	-1558.69999561	Eh
Kinetic Energy	777.01183925	Eh
Virial Ratio	2.00601833

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.56163	9.87273	-0.68890
y	-0.62018	0.69322	0.07304
z	2.94719	-3.17145	-0.22427
μ [Debye]			1.85083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68815635	Eh
Dispersion correction	-0.00821811	Eh
Final Single Point Energy	-781.6208046	Eh
Nuclear Repulsion	677.10233379	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF34_orca
B	0.920585	0.001505	-0.112654
F	1.369386	-1.309863	-0.226775
F	1.944530	0.908673	-0.235779
F	-0.077583	0.251866	-1.065031
O	0.328600	0.147827	1.277393
H	-0.475319	-0.467574	1.480378
H	0.105741	1.101602	1.552932
H	-0.049217	2.690490	-1.188841
H	0.114704	-3.559304	-2.215667
H	-2.099555	-1.125195	-1.240968
O	-0.271311	2.571836	1.822635
H	-1.191480	2.728051	2.044918
O	-1.674993	-1.301753	1.691844
H	-1.492245	-2.115640	2.166811
H	-0.105891	3.026049	0.965160
H	-2.018380	-1.568192	0.791789
O	-0.138355	-3.442094	-1.298400
H	0.507233	-2.823676	-0.929771
O	0.294817	3.430745	-0.678536
H	1.246264	3.288376	-0.694777
O	-2.331695	-1.928285	-0.766402
H	-1.633649	-2.569078	-1.023250

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	F4	1.402156
B1	F3	1.373527
B1	F2	1.390731
B1	O5	1.517922
O5	H7	1.017484
O5	H6	1.032573
H8	O19	0.962678
H9	O17	0.958726
H10	O21	0.961278
O11	H12	0.959439
O11	H15	0.984346
O13	H14	0.959897
O13	H16	0.999502
O17	H18	0.967012
O19	H20	0.962177
O21	H22	0.981761

Total SCF energy

	Value	Units
Total Energy	-781.68815907	Eh
Nuclear Repulsion	677.10833988	Eh
Electronic Energy	-1458.79649894	Eh
One Electron Energy	-2432.87288762	Eh
Two Electron Energy	974.07638868	Eh
Potential Energy	-1558.69990907	Eh
Kinetic Energy	777.01175001	Eh
Virial Ratio	2.00601845

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.56400	9.87527	-0.68873
y	-0.62006	0.69140	0.07134
z	2.94480	-3.16877	-0.22397
μ [Debye]			1.84976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68815907	Eh
Dispersion correction	-0.0082183	Eh
Final Single Point Energy	-781.62080598	Eh
Nuclear Repulsion	677.10833988	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF34_orca
B	0.920585	0.001505	-0.112654
F	1.369386	-1.309863	-0.226775
F	1.944530	0.908673	-0.235779
F	-0.077583	0.251866	-1.065031
O	0.328600	0.147827	1.277393
H	-0.475319	-0.467574	1.480378
H	0.105741	1.101602	1.552932
H	-0.049217	2.690490	-1.188841
H	0.114704	-3.559304	-2.215667
H	-2.099555	-1.125195	-1.240968
O	-0.271311	2.571836	1.822635
H	-1.191480	2.728051	2.044918
O	-1.674993	-1.301753	1.691844
H	-1.492245	-2.115640	2.166811
H	-0.105891	3.026049	0.965160
H	-2.018380	-1.568192	0.791789
O	-0.138355	-3.442094	-1.298400
H	0.507233	-2.823676	-0.929771
O	0.294817	3.430745	-0.678536
H	1.246264	3.288376	-0.694777
O	-2.331695	-1.928285	-0.766402
H	-1.633649	-2.569078	-1.023250

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	F4	1.402156
B1	F3	1.373527
B1	F2	1.390731
B1	O5	1.517922
O5	H7	1.017484
O5	H6	1.032573
H8	O19	0.962678
H9	O17	0.958726
H10	O21	0.961278
O11	H12	0.959439
O11	H15	0.984346
O13	H14	0.959897
O13	H16	0.999502
O17	H18	0.967012
O19	H20	0.962177
O21	H22	0.981761

Total SCF energy

	Value	Units
Total Energy	-781.68816087	Eh
Nuclear Repulsion	677.10833988	Eh
Electronic Energy	-1458.79650075	Eh
One Electron Energy	-2432.87302502	Eh
Two Electron Energy	974.07652427	Eh
Potential Energy	-1558.69993700	Eh
Kinetic Energy	777.01177613	Eh
Virial Ratio	2.00601842

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.56400	9.87528	-0.68873
y	-0.62006	0.69144	0.07138
z	2.94480	-3.16879	-0.22399
μ [Debye]			1.84978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68816087	Eh
Dispersion correction	-0.0082183	Eh
Final Single Point Energy	-781.62080778	Eh
Nuclear Repulsion	677.10833988	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges