/6H2O/6Agua-BF3/gas CONF4

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF4_orca
B	1.030462	0.502108	0.390931
F	2.045666	-0.031274	1.140726
F	-0.122991	0.700268	1.158060
F	1.397784	1.699342	-0.220487
O	0.722989	-0.504023	-0.715949
H	0.317708	-1.421114	-0.351591
H	0.086223	-0.167894	-1.402341
H	-1.194551	3.337888	-1.110347
H	-2.449676	-0.583791	-1.014035
H	1.271152	-1.956006	2.705275
O	-1.189709	0.403314	-2.322171
H	-1.094867	1.381605	-2.190831
O	-0.395925	-2.517690	0.167684
H	-1.323568	-2.210531	0.091834
H	-1.137388	0.238766	-3.266098
H	-0.192635	-2.534430	1.128057
O	-2.690016	-1.013852	-0.182380
H	-2.526567	-0.344009	0.486239
O	-0.620344	2.908362	-1.748413
H	0.193312	2.710990	-1.259852
O	0.317756	-2.056428	2.778828
H	0.001967	-1.150576	2.843768

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	F3	1.399360
B1	F2	1.370156
B1	F4	1.393602
B1	O5	1.527096
O5	H7	0.994780
O5	H6	1.066801
H8	O19	0.959862
H9	O17	0.966626
H10	O21	0.961488
O11	H12	0.991614
O11	H15	0.959589
O13	H14	0.980113
O13	H16	0.981796
O17	H18	0.960446
O19	H20	0.969373
O21	H22	0.961513

Total SCF energy

	Value	Units
Total Energy	-781.68950673	Eh
Nuclear Repulsion	687.69797214	Eh
Electronic Energy	-1469.38747887	Eh
One Electron Energy	-2453.69790291	Eh
Two Electron Energy	984.31042404	Eh
Potential Energy	-1558.67379040	Eh
Kinetic Energy	776.98428367	Eh
Virial Ratio	2.00605575

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.66047	10.57671	-1.08376
y	-5.29021	6.08587	0.79566
z	-5.73917	5.02246	-0.71671
μ [Debye]			3.87262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68950673	Eh
Dispersion correction	-0.00876134	Eh
Final Single Point Energy	-781.62033587	Eh
Nuclear Repulsion	687.69797214	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF4_orca
B	1.029347	0.501346	0.391229
F	2.044594	-0.031987	1.140975
F	-0.124162	0.698586	1.158195
F	1.396793	1.699327	-0.218649
O	0.722894	-0.504192	-0.716248
H	0.317567	-1.421073	-0.351076
H	0.085576	-0.168672	-1.402556
H	-1.194030	3.342188	-1.113061
H	-2.450013	-0.584522	-1.013053
H	1.271747	-1.952966	2.703064
O	-1.189898	0.402907	-2.322168
H	-1.093553	1.381549	-2.192507
O	-0.396299	-2.517719	0.166807
H	-1.323850	-2.209603	0.093258
H	-1.137115	0.237081	-3.266213
H	-0.190451	-2.535707	1.126784
O	-2.691027	-1.013650	-0.181091
H	-2.524353	-0.344553	0.487701
O	-0.619192	2.908109	-1.747315
H	0.193619	2.710789	-1.257214
O	0.318584	-2.055818	2.777480
H	0.000004	-1.150393	2.842566

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	F3	1.399187
B1	F2	1.370142
B1	F4	1.393602
B1	O5	1.526933
O5	H7	0.994870
O5	H6	1.066917
H8	O19	0.959761
H9	O17	0.966643
H10	O21	0.961580
O11	H12	0.991884
O11	H15	0.959951
O13	H14	0.980151
O13	H16	0.981964
O17	H18	0.960601
O19	H20	0.969431
O21	H22	0.962041

Total SCF energy

	Value	Units
Total Energy	-781.68954756	Eh
Nuclear Repulsion	687.77565942	Eh
Electronic Energy	-1469.46520699	Eh
One Electron Energy	-2453.85401187	Eh
Two Electron Energy	984.38880489	Eh
Potential Energy	-1558.67152190	Eh
Kinetic Energy	776.98197434	Eh
Virial Ratio	2.00605879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.64997	10.56877	-1.08120
y	-5.28209	6.08061	0.79852
z	-5.74551	5.02618	-0.71933
μ [Debye]			3.87493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68954756	Eh
Dispersion correction	-0.00876333	Eh
Final Single Point Energy	-781.62032922	Eh
Nuclear Repulsion	687.77565942	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF4_orca
B	1.027657	0.499789	0.392238
F	2.042987	-0.034027	1.141634
F	-0.126314	0.694730	1.158797
F	1.395067	1.699355	-0.214632
O	0.722892	-0.504022	-0.716940
H	0.317202	-1.421446	-0.352647
H	0.085224	-0.168484	-1.403089
H	-1.192985	3.348265	-1.119723
H	-2.452116	-0.584783	-1.010822
H	1.273315	-1.947110	2.699636
O	-1.189393	0.401744	-2.322539
H	-1.095057	1.380593	-2.191352
O	-0.395605	-2.517667	0.166469
H	-1.323550	-2.210927	0.091396
H	-1.135572	0.237476	-3.267019
H	-0.190747	-2.535099	1.126765
O	-2.689671	-1.013696	-0.177765
H	-2.521915	-0.343960	0.490224
O	-0.616436	2.907191	-1.747459
H	0.193666	2.708904	-1.253204
O	0.320767	-2.054910	2.775813
H	-0.002641	-1.150893	2.841126

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	F3	1.399022
B1	F2	1.370200
B1	F4	1.393643
B1	O5	1.526694
O5	H7	0.994991
O5	H6	1.067221
H8	O19	0.959691
H9	O17	0.966635
H10	O21	0.961650
O11	H12	0.992096
O11	H15	0.960168
O13	H14	0.980208
O13	H16	0.982059
O17	H18	0.960676
O19	H20	0.969469
O21	H22	0.962344

Total SCF energy

	Value	Units
Total Energy	-781.68962759	Eh
Nuclear Repulsion	687.95241530	Eh
Electronic Energy	-1469.64204288	Eh
One Electron Energy	-2454.21195910	Eh
Two Electron Energy	984.56991621	Eh
Potential Energy	-1558.66956616	Eh
Kinetic Energy	776.97993857	Eh
Virial Ratio	2.00606153

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.64368	10.55268	-1.09100
y	-5.26157	6.06881	0.80725
z	-5.76190	5.03568	-0.72621
μ [Debye]			3.91249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68962759	Eh
Dispersion correction	-0.00876737	Eh
Final Single Point Energy	-781.6203297	Eh
Nuclear Repulsion	687.9524153	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF4_orca
B	1.027657	0.499789	0.392238
F	2.042987	-0.034027	1.141634
F	-0.126314	0.694730	1.158797
F	1.395067	1.699355	-0.214632
O	0.722892	-0.504022	-0.716940
H	0.317202	-1.421446	-0.352647
H	0.085224	-0.168484	-1.403089
H	-1.192985	3.348265	-1.119723
H	-2.452116	-0.584783	-1.010822
H	1.273315	-1.947110	2.699636
O	-1.189393	0.401744	-2.322539
H	-1.095057	1.380593	-2.191352
O	-0.395605	-2.517667	0.166469
H	-1.323550	-2.210927	0.091396
H	-1.135572	0.237476	-3.267019
H	-0.190747	-2.535099	1.126765
O	-2.689671	-1.013696	-0.177765
H	-2.521915	-0.343960	0.490224
O	-0.616436	2.907191	-1.747459
H	0.193666	2.708904	-1.253204
O	0.320767	-2.054910	2.775813
H	-0.002641	-1.150893	2.841126

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	F3	1.399022
B1	F2	1.370200
B1	F4	1.393643
B1	O5	1.526694
O5	H7	0.994991
O5	H6	1.067221
H8	O19	0.959691
H9	O17	0.966635
H10	O21	0.961650
O11	H12	0.992096
O11	H15	0.960168
O13	H14	0.980208
O13	H16	0.982059
O17	H18	0.960676
O19	H20	0.969469
O21	H22	0.962344

Total SCF energy

	Value	Units
Total Energy	-781.68962532	Eh
Nuclear Repulsion	687.95241530	Eh
Electronic Energy	-1469.64204062	Eh
One Electron Energy	-2454.21165063	Eh
Two Electron Energy	984.56961002	Eh
Potential Energy	-1558.66943343	Eh
Kinetic Energy	776.97980811	Eh
Virial Ratio	2.00606170

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.64368	10.55281	-1.09087
y	-5.26157	6.06872	0.80716
z	-5.76190	5.03569	-0.72620
μ [Debye]			3.91211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68962532	Eh
Dispersion correction	-0.00876737	Eh
Final Single Point Energy	-781.62032743	Eh
Nuclear Repulsion	687.9524153	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498640
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