/5H2O/5H2O-BF3/gas CONF10

Title:	/5H2O/5H2O-BF3/gas CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495465
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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]

19
/5H2O/5H2O-BF3/gas CONF10_orca
H	-0.931229	1.174518	-0.694295
O	1.902710	1.910366	0.404467
H	2.494900	2.399428	-0.171538
O	-2.585534	0.217503	1.825223
H	-1.901298	-0.433594	1.621388
H	2.414210	1.135739	0.741562
H	-2.268842	0.684054	2.602198
O	-0.009582	0.743299	-0.811062
H	0.727114	1.268240	-0.343310
O	-2.351356	1.638206	-0.443886
H	-2.577877	1.196802	0.408401
H	-2.919899	1.236165	-1.106538
O	3.044526	-0.424963	1.088026
H	2.547622	-0.789936	1.825634
H	2.715647	-0.914995	0.322703
B	-0.006984	-0.766708	-0.570470
F	1.212144	-1.247529	-1.024583
F	-0.120336	-1.004221	0.811376
F	-1.082108	-1.277222	-1.241361

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.024216
O2	H6	0.987579
O2	H3	0.960027
O4	H7	0.960028
O4	H5	0.966258
O8	H9	1.018369
O8	B16	1.529056
O10	H11	0.986176
O10	H12	0.961242
O13	H15	0.966443
O13	H14	0.961345
B16	F17	1.386968
B16	F18	1.406684
B16	F19	1.366240

Total SCF energy

	Value	Units
Total Energy	-705.40399286	Eh
Nuclear Repulsion	565.21743122	Eh
Electronic Energy	-1270.62142409	Eh
One Electron Energy	-2104.48400045	Eh
Two Electron Energy	833.86257636	Eh
Potential Energy	-1406.58025864	Eh
Kinetic Energy	701.17626578	Eh
Virial Ratio	2.00602948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26219	-0.08761	0.17458
y	10.54757	-9.46751	1.08006
z	6.52698	-5.60781	0.91917
μ [Debye]			3.63208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40399286	Eh
Dispersion correction	-0.00689248	Eh
Final Single Point Energy	-705.34336142	Eh
Nuclear Repulsion	565.21743122	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF10_orca
H	-0.929962	1.175287	-0.694492
O	1.903932	1.910622	0.403237
H	2.497947	2.396567	-0.172965
O	-2.587857	0.215246	1.825925
H	-1.901914	-0.434296	1.623985
H	2.414312	1.136390	0.741885
H	-2.273657	0.683881	2.601930
O	-0.009208	0.743509	-0.811964
H	0.726049	1.268672	-0.342959
O	-2.350747	1.638629	-0.441927
H	-2.578040	1.194635	0.408632
H	-2.917038	1.236591	-1.106481
O	3.044855	-0.424587	1.086730
H	2.548057	-0.787438	1.824765
H	2.715135	-0.915412	0.322639
B	-0.007008	-0.766109	-0.570945
F	1.211775	-1.247150	-1.024062
F	-0.120985	-1.002997	0.811719
F	-1.081820	-1.276892	-1.241743

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.023728
O2	H6	0.987221
O2	H3	0.959690
O4	H7	0.959440
O4	H5	0.966024
O8	H9	1.018020
O8	B16	1.528739
O10	H11	0.986024
O10	H12	0.961224
O13	H15	0.966157
O13	H14	0.960815
B16	F17	1.386415
B16	F18	1.407433
B16	F19	1.366049

Total SCF energy

	Value	Units
Total Energy	-705.40399884	Eh
Nuclear Repulsion	565.21748632	Eh
Electronic Energy	-1270.62148516	Eh
One Electron Energy	-2104.47684156	Eh
Two Electron Energy	833.85535640	Eh
Potential Energy	-1406.58693147	Eh
Kinetic Energy	701.18293262	Eh
Virial Ratio	2.00601992

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26378	-0.08796	0.17582
y	10.54289	-9.46411	1.07879
z	6.52785	-5.61029	0.91756
μ [Debye]			3.62739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40399884	Eh
Dispersion correction	-0.0068923	Eh
Final Single Point Energy	-705.34336835	Eh
Nuclear Repulsion	565.21748632	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF10_orca
H	-0.925363	1.178129	-0.691205
O	1.907126	1.911809	0.401259
H	2.503580	2.392443	-0.176480
O	-2.594919	0.209270	1.826455
H	-1.904409	-0.436702	1.629822
H	2.416345	1.136842	0.738419
H	-2.288943	0.681709	2.602750
O	-0.007493	0.744109	-0.814996
H	0.727763	1.269366	-0.347648
O	-2.349579	1.639442	-0.438131
H	-2.578108	1.191993	0.410054
H	-2.911481	1.235957	-1.105569
O	3.046010	-0.424396	1.086064
H	2.548149	-0.783838	1.824293
H	2.714852	-0.915060	0.322883
B	-0.006841	-0.764667	-0.572000
F	1.210039	-1.247432	-1.024683
F	-0.120206	-0.998534	0.812862
F	-1.082708	-1.275320	-1.240348

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.022831
O2	H6	0.986689
O2	H3	0.959452
O4	H7	0.958882
O4	H5	0.965789
O8	H9	1.017305
O8	B16	1.528219
O10	H11	0.985827
O10	H12	0.961253
O13	H15	0.965848
O13	H14	0.960232
B16	F17	1.385201
B16	F18	1.409038
B16	F19	1.365630

Total SCF energy

	Value	Units
Total Energy	-705.40397546	Eh
Nuclear Repulsion	565.12536324	Eh
Electronic Energy	-1270.52933870	Eh
One Electron Energy	-2104.27949054	Eh
Two Electron Energy	833.75015184	Eh
Potential Energy	-1406.59277260	Eh
Kinetic Energy	701.18879714	Eh
Virial Ratio	2.00601147

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26786	-0.08828	0.17958
y	10.53002	-9.45454	1.07548
z	6.52706	-5.61412	0.91294
μ [Debye]			3.61469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40397546	Eh
Dispersion correction	-0.00688995	Eh
Final Single Point Energy	-705.34337634	Eh
Nuclear Repulsion	565.12536324	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF10_orca
H	-0.925587	1.177443	-0.693092
O	1.908482	1.912835	0.399022
H	2.506183	2.391725	-0.179406
O	-2.597006	0.209210	1.826730
H	-1.906881	-0.437128	1.629336
H	2.416148	1.137959	0.739718
H	-2.291688	0.679431	2.605098
O	-0.007044	0.744289	-0.815693
H	0.727663	1.269593	-0.347453
O	-2.349312	1.639774	-0.436897
H	-2.578382	1.192193	0.411114
H	-2.911958	1.237330	-1.104328
O	3.045989	-0.424077	1.085968
H	2.548327	-0.783669	1.824848
H	2.716011	-0.916471	0.323174
B	-0.006253	-0.764633	-0.572027
F	1.211209	-1.247122	-1.023886
F	-0.120446	-0.998011	0.812579
F	-1.081645	-1.275556	-1.241034

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.022925
O2	H6	0.987032
O2	H3	0.959771
O4	H7	0.959262
O4	H5	0.965914
O8	H9	1.017343
O8	B16	1.528470
O10	H11	0.985862
O10	H12	0.961247
O13	H15	0.966019
O13	H14	0.960686
B16	F17	1.385347
B16	F18	1.408772
B16	F19	1.365680

Total SCF energy

	Value	Units
Total Energy	-705.40396941	Eh
Nuclear Repulsion	565.04599864	Eh
Electronic Energy	-1270.44996805	Eh
One Electron Energy	-2104.12857251	Eh
Two Electron Energy	833.67860447	Eh
Potential Energy	-1406.58917071	Eh
Kinetic Energy	701.18520130	Eh
Virial Ratio	2.00601662

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26164	-0.08457	0.17707
y	10.52576	-9.45487	1.07089
z	6.52979	-5.61293	0.91685
μ [Debye]			3.61147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40396941	Eh
Dispersion correction	-0.00688735	Eh
Final Single Point Energy	-705.34338031	Eh
Nuclear Repulsion	565.04599864	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF10_orca
H	-0.925587	1.177443	-0.693092
O	1.908482	1.912835	0.399022
H	2.506183	2.391725	-0.179406
O	-2.597006	0.209210	1.826730
H	-1.906881	-0.437128	1.629336
H	2.416148	1.137959	0.739718
H	-2.291688	0.679431	2.605098
O	-0.007044	0.744289	-0.815693
H	0.727663	1.269593	-0.347453
O	-2.349312	1.639774	-0.436897
H	-2.578382	1.192193	0.411114
H	-2.911958	1.237330	-1.104328
O	3.045989	-0.424077	1.085968
H	2.548327	-0.783669	1.824848
H	2.716011	-0.916471	0.323174
B	-0.006253	-0.764633	-0.572027
F	1.211209	-1.247122	-1.023886
F	-0.120446	-0.998011	0.812579
F	-1.081645	-1.275556	-1.241034

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.022925
O2	H6	0.987032
O2	H3	0.959771
O4	H7	0.959262
O4	H5	0.965914
O8	H9	1.017343
O8	B16	1.528470
O10	H11	0.985862
O10	H12	0.961247
O13	H15	0.966019
O13	H14	0.960686
B16	F17	1.385347
B16	F18	1.408772
B16	F19	1.365680

Total SCF energy

	Value	Units
Total Energy	-705.40396060	Eh
Nuclear Repulsion	565.04599864	Eh
Electronic Energy	-1270.44995923	Eh
One Electron Energy	-2104.12804777	Eh
Two Electron Energy	833.67808854	Eh
Potential Energy	-1406.58861087	Eh
Kinetic Energy	701.18465027	Eh
Virial Ratio	2.00601740

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26164	-0.08456	0.17707
y	10.52576	-9.45481	1.07094
z	6.52979	-5.61292	0.91687
μ [Debye]			3.61161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4039606	Eh
Dispersion correction	-0.00688735	Eh
Final Single Point Energy	-705.34337149	Eh
Nuclear Repulsion	565.04599864	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