/6H2O/6Agua-BF3/gas CONF98

Title:	/6H2O/6Agua-BF3/gas CONF98_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498712
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 )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF98_orca
B	0.533483	0.478933	0.330311
F	0.969806	-0.192255	1.447107
F	-0.836028	0.787714	0.454092
F	1.257945	1.640361	0.098275
O	0.733018	-0.416344	-0.872296
H	0.270073	-1.344308	-0.834019
H	0.594260	0.029343	-1.777571
H	0.346160	2.964990	-1.119455
H	-1.432150	-0.384052	3.431439
H	0.471942	-2.706983	2.160704
O	0.337831	0.801441	-3.079964
H	1.140205	0.926397	-3.598675
O	-0.367109	-2.649428	-0.697592
H	-1.270063	-2.684349	-1.020465
H	0.062323	1.699330	-2.774463
H	-0.402915	-2.863884	0.278710
O	-1.878595	-0.787438	2.679983
H	-1.689954	-0.193241	1.941720
O	-0.251063	3.128484	-1.860880
H	-1.129323	3.070049	-1.473464
O	-0.412788	-2.972891	1.895990
H	-0.993995	-2.256726	2.232015

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	1.388381
B1	F2	1.374083
B1	O5	1.512481
B1	F3	1.409336
O5	H6	1.037738
O5	H7	1.018535
H8	O19	0.965980
H9	O17	0.962663
H10	O21	0.961004
O11	H15	0.987644
O11	H12	0.963576
O13	H16	1.000219
O13	H14	0.959579
O17	H18	0.966275
O19	H20	0.961689
O21	H22	0.981635

Total SCF energy

	Value	Units
Total Energy	-781.68987800	Eh
Nuclear Repulsion	676.71591097	Eh
Electronic Energy	-1458.40578898	Eh
One Electron Energy	-2432.14639333	Eh
Two Electron Energy	973.74060435	Eh
Potential Energy	-1558.67705934	Eh
Kinetic Energy	776.98718134	Eh
Virial Ratio	2.00605248

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.44737	5.07490	-0.37247
y	-5.87940	6.23295	0.35355
z	-4.88310	4.35827	-0.52483
μ [Debye]			1.86641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.689878	Eh
Dispersion correction	-0.0082095	Eh
Final Single Point Energy	-781.62152685	Eh
Nuclear Repulsion	676.71591097	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF98_orca
B	0.535457	0.478807	0.329951
F	0.969076	-0.193925	1.446992
F	-0.833737	0.788339	0.451505
F	1.260803	1.639357	0.099026
O	0.734427	-0.416059	-0.872770
H	0.271867	-1.344131	-0.833911
H	0.594549	0.029529	-1.777373
H	0.344846	2.964032	-1.119341
H	-1.431762	-0.384687	3.426870
H	0.470834	-2.707090	2.162090
O	0.336598	0.803439	-3.077915
H	1.134680	0.925970	-3.597843
O	-0.366815	-2.648911	-0.696666
H	-1.270274	-2.682636	-1.018495
H	0.065380	1.702031	-2.773858
H	-0.402254	-2.863926	0.279602
O	-1.878388	-0.786769	2.678228
H	-1.690722	-0.192308	1.940621
O	-0.252878	3.127671	-1.860361
H	-1.130059	3.066381	-1.473564
O	-0.413521	-2.973180	1.896880
H	-0.995051	-2.256791	2.231832

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	1.387923
B1	F2	1.374181
B1	O5	1.512254
B1	F3	1.408999
O5	H6	1.037685
O5	H7	1.018048
H8	O19	0.966003
H9	O17	0.960005
H10	O21	0.960845
O11	H15	0.986650
O11	H12	0.960351
O13	H16	1.000293
O13	H14	0.959661
O17	H18	0.965747
O19	H20	0.960633
O21	H22	0.981623

Total SCF energy

	Value	Units
Total Energy	-781.68990141	Eh
Nuclear Repulsion	676.88204958	Eh
Electronic Energy	-1458.57195099	Eh
One Electron Energy	-2432.46634557	Eh
Two Electron Energy	973.89439458	Eh
Potential Energy	-1558.69672998	Eh
Kinetic Energy	777.00682857	Eh
Virial Ratio	2.00602707

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.46038	5.08766	-0.37272
y	-5.87743	6.23061	0.35317
z	-4.88056	4.35496	-0.52560
μ [Debye]			1.86767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68990141	Eh
Dispersion correction	-0.00821272	Eh
Final Single Point Energy	-781.62155452	Eh
Nuclear Repulsion	676.88204958	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF98_orca
B	0.538115	0.478595	0.329465
F	0.968211	-0.195896	1.447043
F	-0.830511	0.790542	0.448750
F	1.265560	1.637579	0.100293
O	0.737245	-0.416355	-0.873091
H	0.274505	-1.344087	-0.833110
H	0.595527	0.029167	-1.777043
H	0.344268	2.964902	-1.117226
H	-1.430470	-0.384108	3.421455
H	0.469197	-2.707624	2.164351
O	0.334664	0.803896	-3.076512
H	1.129572	0.929853	-3.598446
O	-0.365821	-2.648632	-0.695216
H	-1.269772	-2.679922	-1.016067
H	0.060305	1.700880	-2.771631
H	-0.401708	-2.863696	0.281051
O	-1.879315	-0.785631	2.674967
H	-1.692202	-0.192405	1.936619
O	-0.252733	3.126818	-1.859105
H	-1.130209	3.061875	-1.474322
O	-0.414784	-2.973915	1.898310
H	-0.996592	-2.256692	2.230959

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	1.387422
B1	F2	1.374373
B1	O5	1.512194
B1	F3	1.408786
O5	H6	1.037503
O5	H7	1.017695
H8	O19	0.965925
H9	O17	0.959128
H10	O21	0.960787
O11	H15	0.986309
O11	H12	0.959249
O13	H16	1.000319
O13	H14	0.959714
O17	H18	0.965446
O19	H20	0.960333
O21	H22	0.981613

Total SCF energy

	Value	Units
Total Energy	-781.68989869	Eh
Nuclear Repulsion	676.98798956	Eh
Electronic Energy	-1458.67788825	Eh
One Electron Energy	-2432.66933249	Eh
Two Electron Energy	973.99144424	Eh
Potential Energy	-1558.70442392	Eh
Kinetic Energy	777.01452522	Eh
Virial Ratio	2.00601710

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.48474	5.10601	-0.37873
y	-5.87285	6.23045	0.35760
z	-4.87881	4.35122	-0.52759
μ [Debye]			1.88447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68989869	Eh
Dispersion correction	-0.00821603	Eh
Final Single Point Energy	-781.62155576	Eh
Nuclear Repulsion	676.98798956	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF98_orca
B	0.540896	0.478396	0.329113
F	0.967235	-0.197936	1.447305
F	-0.827520	0.792261	0.445508
F	1.270181	1.636225	0.102331
O	0.741038	-0.416576	-0.873410
H	0.278636	-1.344252	-0.832514
H	0.597341	0.028939	-1.776937
H	0.344051	2.966326	-1.116917
H	-1.429025	-0.382563	3.415653
H	0.467113	-2.708963	2.167095
O	0.330928	0.804562	-3.075303
H	1.122954	0.928625	-3.602309
O	-0.364698	-2.648048	-0.693788
H	-1.269303	-2.676434	-1.013177
H	0.061135	1.702354	-2.768722
H	-0.400320	-2.863872	0.282329
O	-1.880589	-0.784075	2.670630
H	-1.694147	-0.192020	1.931288
O	-0.255822	3.126160	-1.856889
H	-1.132056	3.057374	-1.469911
O	-0.416612	-2.974685	1.899596
H	-0.998375	-2.256655	2.230516

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	1.387031
B1	F2	1.374607
B1	O5	1.512314
B1	F3	1.408766
O5	H6	1.037338
O5	H7	1.017592
H8	O19	0.965895
H9	O17	0.959261
H10	O21	0.960799
O11	H15	0.986312
O11	H12	0.959392
O13	H16	1.000327
O13	H14	0.959753
O17	H18	0.965358
O19	H20	0.960349
O21	H22	0.981592

Total SCF energy

	Value	Units
Total Energy	-781.68988929	Eh
Nuclear Repulsion	677.04968183	Eh
Electronic Energy	-1458.73957112	Eh
One Electron Energy	-2432.78945572	Eh
Two Electron Energy	974.04988460	Eh
Potential Energy	-1558.70389274	Eh
Kinetic Energy	777.01400345	Eh
Virial Ratio	2.00601776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.50038	5.12515	-0.37524
y	-5.86980	6.22956	0.35976
z	-4.87792	4.34823	-0.52969
μ [Debye]			1.88641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68988929	Eh
Dispersion correction	-0.00821825	Eh
Final Single Point Energy	-781.62155618	Eh
Nuclear Repulsion	677.04968183	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF98_orca
B	0.544676	0.478055	0.329085
F	0.967318	-0.199958	1.447919
F	-0.823962	0.793261	0.441977
F	1.275446	1.635136	0.104936
O	0.746545	-0.417067	-0.873517
H	0.284014	-1.344385	-0.831267
H	0.599093	0.028046	-1.776764
H	0.345146	2.970012	-1.115186
H	-1.428009	-0.378466	3.407979
H	0.464127	-2.710824	2.171085
O	0.326135	0.803931	-3.074419
H	1.114847	0.928663	-3.607615
O	-0.362314	-2.647621	-0.691973
H	-1.266995	-2.672457	-1.011460
H	0.056683	1.701831	-2.766449
H	-0.399690	-2.863696	0.283954
O	-1.882137	-0.781565	2.664534
H	-1.696091	-0.191389	1.923426
O	-0.258545	3.124225	-1.853129
H	-1.133040	3.051793	-1.462190
O	-0.419154	-2.975840	1.901313
H	-1.001064	-2.256542	2.229241

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	1.386760
B1	F2	1.374815
B1	O5	1.512695
B1	F3	1.408996
O5	H6	1.037130
O5	H7	1.017705
H8	O19	0.965808
H9	O17	0.959912
H10	O21	0.960831
O11	H15	0.986749
O11	H12	0.960168
O13	H16	1.000259
O13	H14	0.959759
O17	H18	0.965485
O19	H20	0.960636
O21	H22	0.981604

Total SCF energy

	Value	Units
Total Energy	-781.68988303	Eh
Nuclear Repulsion	677.10404915	Eh
Electronic Energy	-1458.79393218	Eh
One Electron Energy	-2432.89867394	Eh
Two Electron Energy	974.10474176	Eh
Potential Energy	-1558.69705409	Eh
Kinetic Energy	777.00717106	Eh
Virial Ratio	2.00602660

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.52626	5.15081	-0.37545
y	-5.86143	6.22932	0.36790
z	-4.88017	4.34606	-0.53410
μ [Debye]			1.90479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68988303	Eh
Dispersion correction	-0.00822059	Eh
Final Single Point Energy	-781.62155821	Eh
Nuclear Repulsion	677.10404915	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF98_orca
B	0.544676	0.478055	0.329085
F	0.967318	-0.199958	1.447919
F	-0.823962	0.793261	0.441977
F	1.275446	1.635136	0.104936
O	0.746545	-0.417067	-0.873517
H	0.284014	-1.344385	-0.831267
H	0.599093	0.028046	-1.776764
H	0.345146	2.970012	-1.115186
H	-1.428009	-0.378466	3.407979
H	0.464127	-2.710824	2.171085
O	0.326135	0.803931	-3.074419
H	1.114847	0.928663	-3.607615
O	-0.362314	-2.647621	-0.691973
H	-1.266995	-2.672457	-1.011460
H	0.056683	1.701831	-2.766449
H	-0.399690	-2.863696	0.283954
O	-1.882137	-0.781565	2.664534
H	-1.696091	-0.191389	1.923426
O	-0.258545	3.124225	-1.853129
H	-1.133040	3.051793	-1.462190
O	-0.419154	-2.975840	1.901313
H	-1.001064	-2.256542	2.229241

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	1.386760
B1	F2	1.374815
B1	O5	1.512695
B1	F3	1.408996
O5	H6	1.037130
O5	H7	1.017705
H8	O19	0.965808
H9	O17	0.959912
H10	O21	0.960831
O11	H15	0.986749
O11	H12	0.960168
O13	H16	1.000259
O13	H14	0.959759
O17	H18	0.965485
O19	H20	0.960636
O21	H22	0.981604

Total SCF energy

	Value	Units
Total Energy	-781.68990496	Eh
Nuclear Repulsion	677.10404915	Eh
Electronic Energy	-1458.79395411	Eh
One Electron Energy	-2432.89989489	Eh
Two Electron Energy	974.10594078	Eh
Potential Energy	-1558.69847288	Eh
Kinetic Energy	777.00856792	Eh
Virial Ratio	2.00602482

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.52626	5.15088	-0.37538
y	-5.86143	6.22943	0.36800
z	-4.88017	4.34607	-0.53410
μ [Debye]			1.90481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68990496	Eh
Dispersion correction	-0.00822059	Eh
Final Single Point Energy	-781.62158015	Eh
Nuclear Repulsion	677.10404915	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