/3H2O/3Agua-BF3/gas CONF2

Title:	/3H2O/3Agua-BF3/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495965
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H6BF3O3
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]

13
/3H2O/3Agua-BF3/gas CONF2_orca
B	0.090052	-0.931023	0.441818
F	0.531990	-2.095775	0.972947
F	-0.106540	-0.964787	-0.923929
F	-0.994274	-0.400778	1.100430
O	1.293283	0.104251	0.631598
H	1.153558	1.015170	0.152200
H	1.501962	0.256222	1.560898
H	1.395809	2.376474	-1.342089
O	-1.594904	1.536750	-1.364609
H	-1.378594	0.625544	-1.597797
H	-2.125077	1.450026	-0.566730
O	0.843785	2.247841	-0.567012
H	-0.083338	2.123762	-0.896606

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	1.354273
B1	O5	1.598616
B1	F3	1.380237
B1	F4	1.375025
O5	H6	1.038806
O5	H7	0.964490
H8	O12	0.960219
O9	H11	0.961881
O9	H10	0.965123
O12	H13	0.991758

Total SCF energy

	Value	Units
Total Energy	-552.82611928	Eh
Nuclear Repulsion	360.10222936	Eh
Electronic Energy	-912.92834864	Eh
One Electron Energy	-1484.69889772	Eh
Two Electron Energy	571.77054908	Eh
Potential Energy	-1102.38052018	Eh
Kinetic Energy	549.55440090	Eh
Virial Ratio	2.00595340

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91471	-0.36975	0.54496
y	11.43038	-9.87215	1.55823
z	-3.99648	3.82366	-0.17282
μ [Debye]			4.21888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82611928	Eh
Dispersion correction	-0.00426681	Eh
Final Single Point Energy	-552.7827686	Eh
Nuclear Repulsion	360.10222936	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF2_orca
B	0.091184	-0.931583	0.441025
F	0.528737	-2.097545	0.975511
F	-0.102420	-0.967736	-0.925399
F	-0.993967	-0.397044	1.097146
O	1.294488	0.103316	0.630382
H	1.154805	1.014456	0.150278
H	1.503599	0.255984	1.559551
H	1.394097	2.379416	-1.340730
O	-1.593677	1.535903	-1.365791
H	-1.378817	0.622498	-1.590062
H	-2.128974	1.455553	-0.570686
O	0.842882	2.248230	-0.565135
H	-0.084227	2.122231	-0.894967

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	1.355210
B1	O5	1.598378
B1	F3	1.380545
B1	F4	1.376147
O5	H6	1.039321
O5	H7	0.964567
H8	O12	0.960518
O9	H11	0.961868
O9	H10	0.964765
O12	H13	0.992067

Total SCF energy

	Value	Units
Total Energy	-552.82612561	Eh
Nuclear Repulsion	360.04324368	Eh
Electronic Energy	-912.86936929	Eh
One Electron Energy	-1484.58175714	Eh
Two Electron Energy	571.71238786	Eh
Potential Energy	-1102.37377948	Eh
Kinetic Energy	549.54765388	Eh
Virial Ratio	2.00596576

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90822	-0.36656	0.54167
y	11.43523	-9.87178	1.56345
z	-3.98961	3.81906	-0.17054
μ [Debye]			4.22800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82612561	Eh
Dispersion correction	-0.00426687	Eh
Final Single Point Energy	-552.78279237	Eh
Nuclear Repulsion	360.04324368	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF2_orca
B	0.093963	-0.929785	0.438203
F	0.518102	-2.100327	0.978494
F	-0.095560	-0.970125	-0.929220
F	-0.990341	-0.382597	1.090957
O	1.300223	0.099382	0.625960
H	1.156434	1.013680	0.149534
H	1.512679	0.250605	1.554726
H	1.388185	2.388182	-1.334950
O	-1.588315	1.529437	-1.371377
H	-1.375648	0.607915	-1.564873
H	-2.143339	1.473115	-0.586891
O	0.839082	2.247316	-0.558954
H	-0.087756	2.116883	-0.890480

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	1.357194
B1	O5	1.596716
B1	F3	1.381084
B1	F4	1.378846
O5	H6	1.040960
O5	H7	0.964682
H8	O12	0.961003
O9	H11	0.962623
O9	H10	0.965335
O12	H13	0.992951

Total SCF energy

	Value	Units
Total Energy	-552.82625929	Eh
Nuclear Repulsion	360.12586501	Eh
Electronic Energy	-912.95212430	Eh
One Electron Energy	-1484.75451218	Eh
Two Electron Energy	571.80238788	Eh
Potential Energy	-1102.36096274	Eh
Kinetic Energy	549.53470345	Eh
Virial Ratio	2.00598971

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.89470	-0.36152	0.53318
y	11.42507	-9.84842	1.57665
z	-3.96447	3.80559	-0.15889
μ [Debye]			4.24972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82625929	Eh
Dispersion correction	-0.00427069	Eh
Final Single Point Energy	-552.78280353	Eh
Nuclear Repulsion	360.12586501	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF2_orca
B	0.093715	-0.928231	0.438594
F	0.517057	-2.099182	0.977570
F	-0.098283	-0.968445	-0.928402
F	-0.988911	-0.380033	1.092616
O	1.301816	0.098273	0.624775
H	1.157562	1.013037	0.149013
H	1.515586	0.248725	1.553382
H	1.387319	2.389660	-1.331851
O	-1.588096	1.527893	-1.373249
H	-1.373049	0.606240	-1.563095
H	-2.145598	1.474139	-0.590873
O	0.837369	2.246506	-0.557057
H	-0.088777	2.115101	-0.890291

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	1.356776
B1	O5	1.596209
B1	F3	1.380999
B1	F4	1.378530
O5	H6	1.041130
O5	H7	0.964699
H8	O12	0.960856
O9	H11	0.962190
O9	H10	0.965262
O12	H13	0.993005

Total SCF energy

	Value	Units
Total Energy	-552.82632459	Eh
Nuclear Repulsion	360.23757678	Eh
Electronic Energy	-913.06390138	Eh
One Electron Energy	-1484.97505247	Eh
Two Electron Energy	571.91115109	Eh
Potential Energy	-1102.36441746	Eh
Kinetic Energy	549.53809287	Eh
Virial Ratio	2.00598363

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90015	-0.36341	0.53674
y	11.41453	-9.83766	1.57687
z	-3.96721	3.80911	-0.15810
μ [Debye]			4.25294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82632459	Eh
Dispersion correction	-0.0042722	Eh
Final Single Point Energy	-552.78280597	Eh
Nuclear Repulsion	360.23757678	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF2_orca
B	0.092650	-0.921597	0.441372
F	0.512617	-2.095245	0.973033
F	-0.112568	-0.959757	-0.924098
F	-0.980720	-0.367430	1.102414
O	1.309466	0.093057	0.618486
H	1.160262	1.011813	0.149792
H	1.531825	0.237401	1.546150
H	1.381448	2.396361	-1.320152
O	-1.583509	1.519610	-1.383853
H	-1.362537	0.595845	-1.556271
H	-2.157629	1.480901	-0.613567
O	0.830907	2.242965	-0.548275
H	-0.094501	2.109760	-0.883880

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	1.355170
B1	O5	1.594219
B1	F3	1.381332
B1	F4	1.377026
O5	H6	1.042137
O5	H7	0.964800
H8	O12	0.960427
O9	H11	0.961485
O9	H10	0.965349
O12	H13	0.993355

Total SCF energy

	Value	Units
Total Energy	-552.82659990	Eh
Nuclear Repulsion	360.71322556	Eh
Electronic Energy	-913.53982547	Eh
One Electron Energy	-1485.92642458	Eh
Two Electron Energy	572.38659912	Eh
Potential Energy	-1102.37769821	Eh
Kinetic Energy	549.55109831	Eh
Virial Ratio	2.00596032

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91825	-0.37609	0.54216
y	11.36737	-9.78881	1.57855
z	-3.98361	3.83052	-0.15309
μ [Debye]			4.26023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.8265999	Eh
Dispersion correction	-0.0042781	Eh
Final Single Point Energy	-552.78278895	Eh
Nuclear Repulsion	360.71322556	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF2_orca
B	0.092755	-0.922438	0.442015
F	0.511613	-2.096231	0.975822
F	-0.112867	-0.963112	-0.923930
F	-0.980042	-0.365335	1.102275
O	1.310037	0.092352	0.616633
H	1.160290	1.011584	0.148457
H	1.534899	0.236205	1.543749
H	1.381967	2.400676	-1.316487
O	-1.583417	1.520024	-1.384745
H	-1.361881	0.595580	-1.553830
H	-2.160970	1.482716	-0.616746
O	0.829562	2.243749	-0.546371
H	-0.094235	2.107916	-0.885692

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	1.355796
B1	O5	1.594386
B1	F3	1.381934
B1	F4	1.377389
O5	H6	1.042401
O5	H7	0.964780
H8	O12	0.960654
O9	H11	0.961656
O9	H10	0.965539
O12	H13	0.993474

Total SCF energy

	Value	Units
Total Energy	-552.82656707	Eh
Nuclear Repulsion	360.61540699	Eh
Electronic Energy	-913.44197406	Eh
One Electron Energy	-1485.73246210	Eh
Two Electron Energy	572.29048804	Eh
Potential Energy	-1102.37118616	Eh
Kinetic Energy	549.54461909	Eh
Virial Ratio	2.00597212

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92023	-0.37633	0.54390
y	11.37325	-9.79191	1.58134
z	-3.98996	3.83483	-0.15513
μ [Debye]			4.26880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82656707	Eh
Dispersion correction	-0.00427666	Eh
Final Single Point Energy	-552.78279484	Eh
Nuclear Repulsion	360.61540699	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF2_orca
B	0.091847	-0.923078	0.443262
F	0.510667	-2.096551	0.979029
F	-0.115770	-0.966525	-0.922890
F	-0.979465	-0.363001	1.103707
O	1.310563	0.091250	0.613644
H	1.159899	1.011609	0.147407
H	1.540336	0.233328	1.539827
H	1.380680	2.405773	-1.313387
O	-1.581255	1.519053	-1.387490
H	-1.360655	0.593692	-1.552626
H	-2.162448	1.484247	-0.622186
O	0.828565	2.244833	-0.543801
H	-0.095252	2.109057	-0.883338

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	1.356280
B1	O5	1.594729
B1	F3	1.382521
B1	F4	1.377528
O5	H6	1.042659
O5	H7	0.964778
H8	O12	0.960726
O9	H11	0.961606
O9	H10	0.965519
O12	H13	0.993558

Total SCF energy

	Value	Units
Total Energy	-552.82654236	Eh
Nuclear Repulsion	360.54344666	Eh
Electronic Energy	-913.36998901	Eh
One Electron Energy	-1485.59272243	Eh
Two Electron Energy	572.22273342	Eh
Potential Energy	-1102.36880042	Eh
Kinetic Energy	549.54225806	Eh
Virial Ratio	2.00597640

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92705	-0.38275	0.54430
y	11.37867	-9.79333	1.58534
z	-4.00090	3.84406	-0.15684
μ [Debye]			4.27911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82654236	Eh
Dispersion correction	-0.00427548	Eh
Final Single Point Energy	-552.78279875	Eh
Nuclear Repulsion	360.54344666	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF2_orca
B	0.091847	-0.923078	0.443262
F	0.510667	-2.096551	0.979029
F	-0.115770	-0.966525	-0.922890
F	-0.979465	-0.363001	1.103707
O	1.310563	0.091250	0.613644
H	1.159899	1.011609	0.147407
H	1.540336	0.233328	1.539827
H	1.380680	2.405773	-1.313387
O	-1.581255	1.519053	-1.387490
H	-1.360655	0.593692	-1.552626
H	-2.162448	1.484247	-0.622186
O	0.828565	2.244833	-0.543801
H	-0.095252	2.109057	-0.883338

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	1.356280
B1	O5	1.594729
B1	F3	1.382521
B1	F4	1.377528
O5	H6	1.042659
O5	H7	0.964778
H8	O12	0.960726
O9	H11	0.961606
O9	H10	0.965519
O12	H13	0.993558

Total SCF energy

	Value	Units
Total Energy	-552.82653879	Eh
Nuclear Repulsion	360.54344666	Eh
Electronic Energy	-913.36998545	Eh
One Electron Energy	-1485.59229692	Eh
Two Electron Energy	572.22231147	Eh
Potential Energy	-1102.36853317	Eh
Kinetic Energy	549.54199438	Eh
Virial Ratio	2.00597688

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92705	-0.38273	0.54432
y	11.37867	-9.79336	1.58531
z	-4.00090	3.84400	-0.15690
μ [Debye]			4.27906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82653879	Eh
Dispersion correction	-0.00427548	Eh
Final Single Point Energy	-552.78279519	Eh
Nuclear Repulsion	360.54344666	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