/5H2O/5H2O-BF3/gas CONF29

Title:	/5H2O/5H2O-BF3/gas CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495539
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 CONF29_orca
H	1.725051	-0.003709	0.649114
O	-0.449438	2.117298	0.727689
H	-1.134523	1.717424	1.309424
O	-2.274800	0.570874	2.021322
H	-3.159501	0.647674	1.657815
H	-0.911324	2.321007	-0.115562
H	-1.911839	-0.241493	1.645351
O	0.985009	0.253424	0.038586
H	0.408837	1.088306	0.383159
O	-1.621273	2.123138	-1.725401
H	-1.367124	1.207421	-1.903105
H	-1.192745	2.644249	-2.408053
O	2.958241	-0.755593	1.473009
H	2.580373	-1.604674	1.722175
H	3.604816	-0.967841	0.793680
B	0.212231	-0.944478	-0.502533
F	-0.403806	-0.525652	-1.676685
F	1.115116	-1.958071	-0.710048
F	-0.748830	-1.329800	0.440850

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	0.993239
O2	H6	0.982806
O2	H3	0.983695
O4	H5	0.959548
O4	H7	0.965937
O8	H9	1.071323
O8	B16	1.524784
O10	H11	0.966803
O10	H12	0.959795
O13	H15	0.961559
O13	H14	0.962188
B16	F18	1.373184
B16	F17	1.390521
B16	F19	1.400744

Total SCF energy

	Value	Units
Total Energy	-705.39939171	Eh
Nuclear Repulsion	560.47336474	Eh
Electronic Energy	-1265.87275645	Eh
One Electron Energy	-2095.16632733	Eh
Two Electron Energy	829.29357088	Eh
Potential Energy	-1406.57721862	Eh
Kinetic Energy	701.17782691	Eh
Virial Ratio	2.00602068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17230	1.59205	0.41975
y	10.95557	-10.59945	0.35611
z	5.65132	-5.66118	-0.00986
μ [Debye]			1.39938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39939171	Eh
Dispersion correction	-0.00677524	Eh
Final Single Point Energy	-705.33921398	Eh
Nuclear Repulsion	560.47336474	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF29_orca
H	1.721575	-0.005420	0.649875
O	-0.448421	2.117943	0.728235
H	-1.132728	1.719997	1.312169
O	-2.273583	0.570706	2.020094
H	-3.156969	0.644815	1.653564
H	-0.911885	2.321149	-0.114231
H	-1.907572	-0.241100	1.646659
O	0.982742	0.252174	0.037978
H	0.406462	1.085834	0.385333
O	-1.619827	2.124267	-1.725165
H	-1.368713	1.208253	-1.903152
H	-1.189603	2.643809	-2.406977
O	2.960476	-0.752572	1.472463
H	2.581139	-1.599283	1.727080
H	3.602423	-0.968728	0.790071
B	0.210795	-0.945553	-0.503517
F	-0.404347	-0.527491	-1.678079
F	1.114040	-1.958412	-0.709454
F	-0.751529	-1.330887	0.437838

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	0.993301
O2	H6	0.982772
O2	H3	0.983675
O4	H5	0.959274
O4	H7	0.965633
O8	H9	1.071328
O8	B16	1.524359
O10	H11	0.966343
O10	H12	0.959106
O13	H15	0.961498
O13	H14	0.962105
B16	F18	1.372642
B16	F17	1.390241
B16	F19	1.400250

Total SCF energy

	Value	Units
Total Energy	-705.39939504	Eh
Nuclear Repulsion	560.49960549	Eh
Electronic Energy	-1265.89900053	Eh
One Electron Energy	-2095.21111576	Eh
Two Electron Energy	829.31211523	Eh
Potential Energy	-1406.58473038	Eh
Kinetic Energy	701.18533533	Eh
Virial Ratio	2.00600991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16379	1.58032	0.41652
y	10.96106	-10.60690	0.35416
z	5.66540	-5.66931	-0.00391
μ [Debye]			1.38974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39939504	Eh
Dispersion correction	-0.00677596	Eh
Final Single Point Energy	-705.33922368	Eh
Nuclear Repulsion	560.49960549	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF29_orca
H	1.716394	-0.005311	0.646765
O	-0.446516	2.118371	0.731778
H	-1.132281	1.722775	1.315332
O	-2.271405	0.567477	2.019965
H	-3.150913	0.638231	1.644232
H	-0.908774	2.323666	-0.110787
H	-1.898335	-0.241602	1.648564
O	0.977615	0.250012	0.034009
H	0.404422	1.085440	0.382800
O	-1.616772	2.126953	-1.723178
H	-1.371918	1.210099	-1.902143
H	-1.181459	2.643987	-2.402599
O	2.961413	-0.746160	1.471468
H	2.583720	-1.588555	1.742188
H	3.593209	-0.970648	0.782187
B	0.207310	-0.948806	-0.505502
F	-0.406661	-0.533755	-1.681158
F	1.111795	-1.960207	-0.707060
F	-0.756366	-1.332470	0.433911

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	0.993204
O2	H6	0.982723
O2	H3	0.983517
O4	H7	0.965261
O4	H5	0.959018
O8	H9	1.071515
O8	B16	1.523682
O10	H11	0.965714
O10	H12	0.958350
O13	H15	0.961597
O13	H14	0.962066
B16	F18	1.371733
B16	F17	1.389746
B16	F19	1.399416

Total SCF energy

	Value	Units
Total Energy	-705.39936114	Eh
Nuclear Repulsion	560.53884251	Eh
Electronic Energy	-1265.93820365	Eh
One Electron Energy	-2095.27658275	Eh
Two Electron Energy	829.33837911	Eh
Potential Energy	-1406.59366577	Eh
Kinetic Energy	701.19430463	Eh
Virial Ratio	2.00599699

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13712	1.55632	0.41920
y	10.98611	-10.62846	0.35764
z	5.68054	-5.68308	-0.00254
μ [Debye]			1.40063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39936114	Eh
Dispersion correction	-0.00677749	Eh
Final Single Point Energy	-705.3392225	Eh
Nuclear Repulsion	560.53884251	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF29_orca
H	1.715751	-0.003207	0.642877
O	-0.445504	2.119728	0.732840
H	-1.129483	1.722665	1.317421
O	-2.270378	0.566070	2.019579
H	-3.148647	0.634904	1.640114
H	-0.909613	2.324593	-0.108737
H	-1.894637	-0.242745	1.649445
O	0.975351	0.250261	0.031803
H	0.402120	1.084510	0.383356
O	-1.615236	2.128409	-1.722594
H	-1.373355	1.210471	-1.901511
H	-1.176254	2.644410	-2.401248
O	2.960080	-0.742693	1.469373
H	2.584282	-1.581900	1.752645
H	3.586584	-0.975299	0.777934
B	0.206289	-0.950127	-0.506703
F	-0.408630	-0.536166	-1.682320
F	1.112012	-1.960744	-0.707770
F	-0.756252	-1.333646	0.434254

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	0.992900
O2	H6	0.982659
O2	H3	0.983474
O4	H7	0.965589
O4	H5	0.959212
O8	H9	1.071520
O8	B16	1.523935
O10	H11	0.965985
O10	H12	0.958923
O13	H15	0.961614
O13	H14	0.962152
B16	F18	1.371900
B16	F17	1.389807
B16	F19	1.399633

Total SCF energy

	Value	Units
Total Energy	-705.39934357	Eh
Nuclear Repulsion	560.51974218	Eh
Electronic Energy	-1265.91908575	Eh
One Electron Energy	-2095.23596259	Eh
Two Electron Energy	829.31687684	Eh
Potential Energy	-1406.58975245	Eh
Kinetic Energy	701.19040888	Eh
Virial Ratio	2.00600256

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13082	1.55138	0.42056
y	10.99169	-10.63929	0.35240
z	5.69141	-5.68738	0.00402
μ [Debye]			1.39469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39934357	Eh
Dispersion correction	-0.00677861	Eh
Final Single Point Energy	-705.33922578	Eh
Nuclear Repulsion	560.51974218	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF29_orca
H	1.715751	-0.003207	0.642877
O	-0.445504	2.119728	0.732840
H	-1.129483	1.722665	1.317421
O	-2.270378	0.566070	2.019579
H	-3.148647	0.634904	1.640114
H	-0.909613	2.324593	-0.108737
H	-1.894637	-0.242745	1.649445
O	0.975351	0.250261	0.031803
H	0.402120	1.084510	0.383356
O	-1.615236	2.128409	-1.722594
H	-1.373355	1.210471	-1.901511
H	-1.176254	2.644410	-2.401248
O	2.960080	-0.742693	1.469373
H	2.584282	-1.581900	1.752645
H	3.586584	-0.975299	0.777934
B	0.206289	-0.950127	-0.506703
F	-0.408630	-0.536166	-1.682320
F	1.112012	-1.960744	-0.707770
F	-0.756252	-1.333646	0.434254

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	0.992900
O2	H6	0.982659
O2	H3	0.983474
O4	H7	0.965589
O4	H5	0.959212
O8	H9	1.071520
O8	B16	1.523935
O10	H11	0.965985
O10	H12	0.958923
O13	H15	0.961614
O13	H14	0.962152
B16	F18	1.371900
B16	F17	1.389807
B16	F19	1.399633

Total SCF energy

	Value	Units
Total Energy	-705.39934043	Eh
Nuclear Repulsion	560.51974218	Eh
Electronic Energy	-1265.91908260	Eh
One Electron Energy	-2095.23577342	Eh
Two Electron Energy	829.31669081	Eh
Potential Energy	-1406.58955526	Eh
Kinetic Energy	701.19021483	Eh
Virial Ratio	2.00600283

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13082	1.55136	0.42054
y	10.99169	-10.63929	0.35240
z	5.69141	-5.68735	0.00406
μ [Debye]			1.39464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39934043	Eh
Dispersion correction	-0.00677861	Eh
Final Single Point Energy	-705.33922264	Eh
Nuclear Repulsion	560.51974218	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