/9H2O/9Agua-BF3/gas CONF133

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF133_orca
B	0.119572	-1.451361	-0.744202
F	0.875145	-2.471829	-1.241868
F	-0.559311	-0.771787	-1.762087
F	-0.813058	-1.917321	0.204428
O	1.030258	-0.495713	-0.011360
H	0.573716	0.285716	0.523031
H	1.832966	-0.099242	-0.534912
H	0.569420	0.572797	4.365172
H	0.824524	2.820167	-1.408618
H	0.318427	-2.499611	2.200533
O	2.906799	0.696256	-1.149269
H	2.548198	1.630210	-1.123496
O	0.036237	1.374101	1.285588
H	-0.878609	1.564228	0.989737
H	3.096590	0.485130	-2.066407
H	-0.006190	1.064154	2.227551
O	1.661969	2.977975	-0.917356
H	1.397519	2.968304	0.007931
O	0.011224	0.238614	3.661140
H	0.370194	-0.642852	3.420206
O	1.037548	-2.095528	2.695747
H	1.652565	-1.819930	2.009118
O	-3.326393	-0.666123	-0.382849
H	-3.262998	-0.797315	-1.332788
H	-2.627237	-1.232512	-0.029180
O	-2.412176	1.774385	0.144509
H	-2.810760	0.886372	-0.038041
H	-3.104873	2.316879	0.526180
O	-0.674308	2.240054	-2.100051
H	-0.559955	1.303053	-2.286638
H	-1.365683	2.262456	-1.421903

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	O5	1.509857
B1	F2	1.363788
B1	F3	1.399569
B1	F4	1.409545
O5	H6	1.051016
O5	H7	1.037129
H8	O19	0.958604
H9	O17	0.983644
H10	O21	0.962110
O11	H12	1.000764
O11	H15	0.960071
O13	H16	0.992553
O13	H14	0.980112
O17	H18	0.962384
O19	H20	0.981779
O21	H22	0.962112
O23	H24	0.961049
O23	H25	0.966797
O26	H28	0.959063
O26	H27	0.990334
O29	H30	0.962217
O29	H31	0.968703

Total SCF energy

	Value	Units
Total Energy	-1010.55075381	Eh
Nuclear Repulsion	1091.99228582	Eh
Electronic Energy	-2102.54303963	Eh
One Electron Energy	-3576.35972326	Eh
Two Electron Energy	1473.81668363	Eh
Potential Energy	-2014.99283054	Eh
Kinetic Energy	1004.44207672	Eh
Virial Ratio	2.00608166

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66091	0.03219	-0.62872
y	16.69706	-15.93472	0.76233
z	9.06662	-8.22574	0.84089
μ [Debye]			3.29801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55075381	Eh
Dispersion correction	-0.01336135	Eh
Final Single Point Energy	-1010.45792647	Eh
Nuclear Repulsion	1091.99228582	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF133_orca
B	0.119169	-1.451723	-0.745302
F	0.874920	-2.471865	-1.242915
F	-0.559586	-0.771001	-1.762628
F	-0.813727	-1.917684	0.203472
O	1.029779	-0.496355	-0.011846
H	0.573567	0.285080	0.522390
H	1.832565	-0.099995	-0.534926
H	0.569029	0.572201	4.365094
H	0.823744	2.824232	-1.408568
H	0.321576	-2.502925	2.202815
O	2.906318	0.695982	-1.148506
H	2.548198	1.630015	-1.123816
O	0.036337	1.373021	1.284931
H	-0.878198	1.564473	0.988919
H	3.098859	0.485057	-2.064380
H	-0.006400	1.063953	2.227156
O	1.662784	2.977841	-0.918555
H	1.399046	2.969520	0.007090
O	0.011013	0.238920	3.660742
H	0.368098	-0.643645	3.421100
O	1.038589	-2.094687	2.697277
H	1.652611	-1.819112	2.010293
O	-3.327007	-0.665833	-0.381936
H	-3.264298	-0.798419	-1.331711
H	-2.628202	-1.232784	-0.028036
O	-2.411869	1.773824	0.144467
H	-2.810493	0.885543	-0.038386
H	-3.104180	2.316784	0.526150
O	-0.673749	2.241004	-2.100946
H	-0.561718	1.303720	-2.286731
H	-1.365463	2.264589	-1.422857

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	O5	1.509933
B1	F2	1.363623
B1	F3	1.399658
B1	F4	1.409818
O5	H6	1.050799
O5	H7	1.036909
H8	O19	0.958420
H9	O17	0.983716
H10	O21	0.961904
O11	H12	1.000638
O11	H15	0.959368
O13	H16	0.992541
O13	H14	0.980128
O17	H18	0.962520
O19	H20	0.981763
O21	H22	0.961723
O23	H24	0.961033
O23	H25	0.966958
O26	H28	0.959053
O26	H27	0.990646
O29	H30	0.962065
O29	H31	0.968932

Total SCF energy

	Value	Units
Total Energy	-1010.55069888	Eh
Nuclear Repulsion	1091.92391783	Eh
Electronic Energy	-2102.47461672	Eh
One Electron Energy	-3576.23562049	Eh
Two Electron Energy	1473.76100377	Eh
Potential Energy	-2014.99492756	Eh
Kinetic Energy	1004.44422868	Eh
Virial Ratio	2.00607945

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65846	0.02969	-0.62878
y	16.69730	-15.93652	0.76078
z	9.07740	-8.23341	0.84399
μ [Debye]			3.30088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55069888	Eh
Dispersion correction	-0.01335687	Eh
Final Single Point Energy	-1010.4579272	Eh
Nuclear Repulsion	1091.92391783	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF133_orca
B	0.119169	-1.451723	-0.745302
F	0.874920	-2.471865	-1.242915
F	-0.559586	-0.771001	-1.762628
F	-0.813727	-1.917684	0.203472
O	1.029779	-0.496355	-0.011846
H	0.573567	0.285080	0.522390
H	1.832565	-0.099995	-0.534926
H	0.569029	0.572201	4.365094
H	0.823744	2.824232	-1.408568
H	0.321576	-2.502925	2.202815
O	2.906318	0.695982	-1.148506
H	2.548198	1.630015	-1.123816
O	0.036337	1.373021	1.284931
H	-0.878198	1.564473	0.988919
H	3.098859	0.485057	-2.064380
H	-0.006400	1.063953	2.227156
O	1.662784	2.977841	-0.918555
H	1.399046	2.969520	0.007090
O	0.011013	0.238920	3.660742
H	0.368098	-0.643645	3.421100
O	1.038589	-2.094687	2.697277
H	1.652611	-1.819112	2.010293
O	-3.327007	-0.665833	-0.381936
H	-3.264298	-0.798419	-1.331711
H	-2.628202	-1.232784	-0.028036
O	-2.411869	1.773824	0.144467
H	-2.810493	0.885543	-0.038386
H	-3.104180	2.316784	0.526150
O	-0.673749	2.241004	-2.100946
H	-0.561718	1.303720	-2.286731
H	-1.365463	2.264589	-1.422857

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	O5	1.509933
B1	F2	1.363623
B1	F3	1.399658
B1	F4	1.409818
O5	H6	1.050799
O5	H7	1.036909
H8	O19	0.958420
H9	O17	0.983716
H10	O21	0.961904
O11	H12	1.000638
O11	H15	0.959368
O13	H16	0.992541
O13	H14	0.980128
O17	H18	0.962520
O19	H20	0.981763
O21	H22	0.961723
O23	H24	0.961033
O23	H25	0.966958
O26	H28	0.959053
O26	H27	0.990646
O29	H30	0.962065
O29	H31	0.968932

Total SCF energy

	Value	Units
Total Energy	-1010.55070632	Eh
Nuclear Repulsion	1091.92391783	Eh
Electronic Energy	-2102.47462416	Eh
One Electron Energy	-3576.23571524	Eh
Two Electron Energy	1473.76109109	Eh
Potential Energy	-2014.99536607	Eh
Kinetic Energy	1004.44465975	Eh
Virial Ratio	2.00607903

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65846	0.02967	-0.62879
y	16.69730	-15.93651	0.76079
z	9.07740	-8.23346	0.84394
μ [Debye]			3.30084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55070632	Eh
Dispersion correction	-0.01335687	Eh
Final Single Point Energy	-1010.45793463	Eh
Nuclear Repulsion	1091.92391783	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF133_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498031
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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