/6H2O/6Agua-BF3/gas CONF18

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF18_orca
B	0.589580	0.572372	0.386841
F	0.977371	-0.156004	1.506756
F	-0.653601	1.188700	0.643492
F	1.519718	1.514924	0.025860
O	0.429738	-0.404661	-0.753253
H	-0.107307	-1.286291	-0.523096
H	0.127227	-0.003841	-1.635162
H	0.513350	3.299873	-1.534844
H	-1.835823	-1.162753	2.631754
H	2.163036	-3.315671	0.957126
O	-0.386837	0.728778	-2.903359
H	-1.273433	0.486450	-3.179122
O	-0.783571	-2.443851	-0.073854
H	-1.438692	-2.105506	0.573734
H	-0.428478	1.674680	-2.633336
H	-0.092783	-2.891523	0.458577
O	-2.265021	-1.047757	1.780969
H	-1.986937	-0.171272	1.489897
O	-0.413902	3.182590	-1.761837
H	-0.822308	2.957801	-0.919955
O	1.395891	-3.065757	1.475489
H	1.519037	-2.130157	1.672491

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	1.391087
B1	F4	1.372541
B1	O5	1.509953
B1	F3	1.411109
O5	H6	1.057668
O5	H7	1.014856
H8	O19	0.961809
H9	O17	0.959828
H10	O21	0.958994
O11	H12	0.959594
O11	H15	0.984569
O13	H14	0.981341
O13	H16	0.980347
O17	H18	0.964510
O19	H20	0.962336
O21	H22	0.964014

Total SCF energy

	Value	Units
Total Energy	-781.68796494	Eh
Nuclear Repulsion	680.59187940	Eh
Electronic Energy	-1462.27984435	Eh
One Electron Energy	-2439.68686694	Eh
Two Electron Energy	977.40702260	Eh
Potential Energy	-1558.68867583	Eh
Kinetic Energy	777.00071089	Eh
Virial Ratio	2.00603250

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.85688	5.64160	-0.21528
y	-7.24771	7.07478	-0.17293
z	-5.13517	5.02089	-0.11428
μ [Debye]			0.75960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68796494	Eh
Dispersion correction	-0.00840464	Eh
Final Single Point Energy	-781.61987895	Eh
Nuclear Repulsion	680.5918794	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF18_orca
B	0.588776	0.572664	0.386252
F	0.975139	-0.155595	1.506329
F	-0.654983	1.188706	0.641914
F	1.518882	1.515100	0.025276
O	0.429906	-0.404471	-0.753489
H	-0.110500	-1.283729	-0.523657
H	0.129471	-0.003154	-1.636017
H	0.514104	3.302171	-1.535579
H	-1.833194	-1.164066	2.632377
H	2.162919	-3.317361	0.957075
O	-0.386032	0.729312	-2.902892
H	-1.270475	0.484277	-3.183112
O	-0.783052	-2.443994	-0.073850
H	-1.439748	-2.106436	0.572629
H	-0.431801	1.674190	-2.630864
H	-0.094187	-2.892486	0.460496
O	-2.262540	-1.048051	1.781518
H	-1.986165	-0.170618	1.492112
O	-0.413537	3.183834	-1.761690
H	-0.821846	2.957730	-0.919477
O	1.395112	-3.066064	1.474648
H	1.520004	-2.130835	1.675180

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	1.390759
B1	F4	1.372438
B1	O5	1.509650
B1	F3	1.411314
O5	H6	1.057334
O5	H7	1.014974
H8	O19	0.962106
H9	O17	0.960083
H10	O21	0.959458
O11	H12	0.959586
O11	H15	0.984321
O13	H14	0.981392
O13	H16	0.980411
O17	H18	0.964379
O19	H20	0.962893
O21	H22	0.964606

Total SCF energy

	Value	Units
Total Energy	-781.68798829	Eh
Nuclear Repulsion	680.65392475	Eh
Electronic Energy	-1462.34191304	Eh
One Electron Energy	-2439.82515602	Eh
Two Electron Energy	977.48324298	Eh
Potential Energy	-1558.68660135	Eh
Kinetic Energy	776.99861307	Eh
Virial Ratio	2.00603524

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.84897	5.63398	-0.21499
y	-7.25185	7.07513	-0.17672
z	-5.12715	5.01509	-0.11207
μ [Debye]			0.76258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68798829	Eh
Dispersion correction	-0.00840462	Eh
Final Single Point Energy	-781.61987487	Eh
Nuclear Repulsion	680.65392475	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF18_orca
B	0.587831	0.572738	0.385908
F	0.974671	-0.154516	1.506268
F	-0.656680	1.187721	0.641367
F	1.516810	1.516107	0.024572
O	0.430296	-0.404650	-0.753647
H	-0.108166	-1.284955	-0.524216
H	0.129319	-0.003751	-1.636229
H	0.512943	3.303795	-1.537171
H	-1.830694	-1.164838	2.633115
H	2.161188	-3.319284	0.957212
O	-0.384794	0.729602	-2.902729
H	-1.268355	0.484690	-3.185755
O	-0.784294	-2.443335	-0.073864
H	-1.439224	-2.105597	0.574235
H	-0.430230	1.674624	-2.631300
H	-0.094125	-2.891480	0.459114
O	-2.262334	-1.047735	1.783549
H	-1.984883	-0.170943	1.493291
O	-0.415062	3.183967	-1.761211
H	-0.821571	2.957640	-0.918129
O	1.394254	-3.067080	1.475733
H	1.519347	-2.131594	1.675075

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	1.390593
B1	F4	1.372411
B1	O5	1.509533
B1	F3	1.411478
O5	H6	1.057127
O5	H7	1.015016
H8	O19	0.962157
H9	O17	0.960098
H10	O21	0.959510
O11	H12	0.959565
O11	H15	0.984279
O13	H14	0.981342
O13	H16	0.980425
O17	H18	0.964361
O19	H20	0.962944
O21	H22	0.964634

Total SCF energy

	Value	Units
Total Energy	-781.68799517	Eh
Nuclear Repulsion	680.65326200	Eh
Electronic Energy	-1462.34125716	Eh
One Electron Energy	-2439.82146116	Eh
Two Electron Energy	977.48020400	Eh
Potential Energy	-1558.68623303	Eh
Kinetic Energy	776.99823787	Eh
Virial Ratio	2.00603574

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.83283	5.62710	-0.20573
y	-7.25526	7.07742	-0.17785
z	-5.12862	5.00973	-0.11888
μ [Debye]			0.75439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68799517	Eh
Dispersion correction	-0.00840482	Eh
Final Single Point Energy	-781.61987973	Eh
Nuclear Repulsion	680.653262	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF18_orca
B	0.587831	0.572738	0.385908
F	0.974671	-0.154516	1.506268
F	-0.656680	1.187721	0.641367
F	1.516810	1.516107	0.024572
O	0.430296	-0.404650	-0.753647
H	-0.108166	-1.284955	-0.524216
H	0.129319	-0.003751	-1.636229
H	0.512943	3.303795	-1.537171
H	-1.830694	-1.164838	2.633115
H	2.161188	-3.319284	0.957212
O	-0.384794	0.729602	-2.902729
H	-1.268355	0.484690	-3.185755
O	-0.784294	-2.443335	-0.073864
H	-1.439224	-2.105597	0.574235
H	-0.430230	1.674624	-2.631300
H	-0.094125	-2.891480	0.459114
O	-2.262334	-1.047735	1.783549
H	-1.984883	-0.170943	1.493291
O	-0.415062	3.183967	-1.761211
H	-0.821571	2.957640	-0.918129
O	1.394254	-3.067080	1.475733
H	1.519347	-2.131594	1.675075

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	1.390593
B1	F4	1.372411
B1	O5	1.509533
B1	F3	1.411478
O5	H6	1.057127
O5	H7	1.015016
H8	O19	0.962157
H9	O17	0.960098
H10	O21	0.959510
O11	H12	0.959565
O11	H15	0.984279
O13	H14	0.981342
O13	H16	0.980425
O17	H18	0.964361
O19	H20	0.962944
O21	H22	0.964634

Total SCF energy

	Value	Units
Total Energy	-781.68799202	Eh
Nuclear Repulsion	680.65326200	Eh
Electronic Energy	-1462.34125402	Eh
One Electron Energy	-2439.82129763	Eh
Two Electron Energy	977.48004361	Eh
Potential Energy	-1558.68603435	Eh
Kinetic Energy	776.99804233	Eh
Virial Ratio	2.00603599

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.83283	5.62697	-0.20586
y	-7.25526	7.07746	-0.17780
z	-5.12862	5.00977	-0.11885
μ [Debye]			0.75453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68799202	Eh
Dispersion correction	-0.00840482	Eh
Final Single Point Energy	-781.61987658	Eh
Nuclear Repulsion	680.653262	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498602
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 )

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