/9H2O/9Agua-BF3/gas CONF134

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF134_orca
B	-0.176602	-1.886777	-0.044850
F	0.587316	-3.012802	0.081431
F	-1.533645	-2.129061	-0.005868
F	0.142643	-0.974985	1.027601
O	0.161056	-1.225490	-1.341650
H	-0.295626	-0.315580	-1.542954
H	1.153630	-1.266673	-1.632247
H	-1.114880	-0.194805	1.883284
H	3.365913	0.866529	-0.103327
H	-0.631035	3.038713	0.528383
O	2.571483	-1.378668	-1.986471
H	3.139680	-0.676325	-1.566082
O	-1.005355	0.948621	-1.729787
H	-1.872885	0.846029	-1.282041
H	2.890768	-2.222549	-1.656694
H	-0.561295	1.690560	-1.279138
O	3.965622	0.480811	-0.786696
H	4.267972	1.210334	-1.329714
O	-1.885249	0.289520	2.235698
H	-2.206443	-0.219495	2.982643
O	0.106813	2.940529	-0.127005
H	0.308261	3.820646	-0.450928
O	-1.933392	2.988834	1.555205
H	-1.891792	2.125357	2.002294
H	-2.755949	2.966549	1.059422
O	-3.271578	0.455053	-0.249432
H	-2.896445	0.276394	0.628418
H	-3.521579	-0.411125	-0.581085
O	2.168981	1.359497	0.978221
H	1.508879	1.969480	0.606897
H	1.675280	0.564360	1.200162

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	1.494324
B1	F4	1.443410
B1	F2	1.366547
B1	F3	1.379053
O5	H7	1.035058
O5	H6	1.037795
H8	O19	0.975825
H9	O17	0.987635
H10	O21	0.991763
O11	H12	0.996424
O11	H15	0.960641
O13	H16	0.975063
O13	H14	0.981636
O17	H18	0.958378
O19	H20	0.959265
O21	H22	0.959225
O23	H24	0.973248
O23	H25	0.960676
O26	H27	0.971218
O26	H28	0.960603
O29	H31	0.961895
O29	H30	0.972469

Total SCF energy

	Value	Units
Total Energy	-1010.55193202	Eh
Nuclear Repulsion	1079.39472897	Eh
Electronic Energy	-2089.94666099	Eh
One Electron Energy	-3551.54794856	Eh
Two Electron Energy	1461.60128756	Eh
Potential Energy	-2015.01072629	Eh
Kinetic Energy	1004.45879427	Eh
Virial Ratio	2.00606609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.56879	-2.09318	-0.52438
y	21.13815	-19.34987	1.78827
z	-1.31633	1.72989	0.41355
μ [Debye]			4.85206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55193202	Eh
Dispersion correction	-0.01296145	Eh
Final Single Point Energy	-1010.45789236	Eh
Nuclear Repulsion	1079.39472897	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF134_orca
B	-0.176896	-1.887125	-0.044772
F	0.587177	-3.013155	0.081087
F	-1.533980	-2.129537	-0.005774
F	0.142239	-0.975351	1.027997
O	0.160377	-1.225490	-1.341511
H	-0.295451	-0.314916	-1.542244
H	1.152700	-1.267282	-1.632926
H	-1.115647	-0.195905	1.884481
H	3.366618	0.867112	-0.102857
H	-0.629861	3.036839	0.527870
O	2.571232	-1.376888	-1.986478
H	3.140095	-0.676007	-1.564505
O	-1.005830	0.948715	-1.730418
H	-1.872983	0.846790	-1.281909
H	2.890427	-2.221803	-1.658948
H	-0.561414	1.691116	-1.281020
O	3.966433	0.480812	-0.785682
H	4.270561	1.209885	-1.327829
O	-1.886256	0.288732	2.235989
H	-2.207290	-0.218759	2.984099
O	0.106969	2.940236	-0.129003
H	0.307695	3.821142	-0.451404
O	-1.931657	2.987345	1.554471
H	-1.891461	2.123920	2.001973
H	-2.754683	2.966720	1.058912
O	-3.271339	0.455068	-0.248500
H	-2.897680	0.275630	0.629916
H	-3.522498	-0.410833	-0.580675
O	2.168966	1.360354	0.976940
H	1.508818	1.970499	0.606062
H	1.675167	0.565634	1.200374

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	1.494338
B1	F4	1.443611
B1	F2	1.366599
B1	F3	1.379116
O5	H7	1.035072
O5	H6	1.037891
H8	O19	0.975843
H9	O17	0.987550
H10	O21	0.991833
O11	H12	0.996444
O11	H15	0.960751
O13	H16	0.974999
O13	H14	0.981582
O17	H18	0.958105
O19	H20	0.959311
O21	H22	0.959286
O23	H24	0.973333
O23	H25	0.960925
O26	H27	0.971305
O26	H28	0.960836
O29	H31	0.961946
O29	H30	0.972431

Total SCF energy

	Value	Units
Total Energy	-1010.55193195	Eh
Nuclear Repulsion	1079.37691761	Eh
Electronic Energy	-2089.92884956	Eh
One Electron Energy	-3551.52173937	Eh
Two Electron Energy	1461.59288982	Eh
Potential Energy	-2015.00926435	Eh
Kinetic Energy	1004.45733240	Eh
Virial Ratio	2.00606755

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.57110	-2.09630	-0.52520
y	21.14212	-19.35183	1.79029
z	-1.31281	1.73140	0.41859
μ [Debye]			4.86021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55193195	Eh
Dispersion correction	-0.01295996	Eh
Final Single Point Energy	-1010.45789505	Eh
Nuclear Repulsion	1079.37691761	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF134_orca
B	-0.176896	-1.887125	-0.044772
F	0.587177	-3.013155	0.081087
F	-1.533980	-2.129537	-0.005774
F	0.142239	-0.975351	1.027997
O	0.160377	-1.225490	-1.341511
H	-0.295451	-0.314916	-1.542244
H	1.152700	-1.267282	-1.632926
H	-1.115647	-0.195905	1.884481
H	3.366618	0.867112	-0.102857
H	-0.629861	3.036839	0.527870
O	2.571232	-1.376888	-1.986478
H	3.140095	-0.676007	-1.564505
O	-1.005830	0.948715	-1.730418
H	-1.872983	0.846790	-1.281909
H	2.890427	-2.221803	-1.658948
H	-0.561414	1.691116	-1.281020
O	3.966433	0.480812	-0.785682
H	4.270561	1.209885	-1.327829
O	-1.886256	0.288732	2.235989
H	-2.207290	-0.218759	2.984099
O	0.106969	2.940236	-0.129003
H	0.307695	3.821142	-0.451404
O	-1.931657	2.987345	1.554471
H	-1.891461	2.123920	2.001973
H	-2.754683	2.966720	1.058912
O	-3.271339	0.455068	-0.248500
H	-2.897680	0.275630	0.629916
H	-3.522498	-0.410833	-0.580675
O	2.168966	1.360354	0.976940
H	1.508818	1.970499	0.606062
H	1.675167	0.565634	1.200374

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	1.494338
B1	F4	1.443611
B1	F2	1.366599
B1	F3	1.379116
O5	H7	1.035072
O5	H6	1.037891
H8	O19	0.975843
H9	O17	0.987550
H10	O21	0.991833
O11	H12	0.996444
O11	H15	0.960751
O13	H16	0.974999
O13	H14	0.981582
O17	H18	0.958105
O19	H20	0.959311
O21	H22	0.959286
O23	H24	0.973333
O23	H25	0.960925
O26	H27	0.971305
O26	H28	0.960836
O29	H31	0.961946
O29	H30	0.972431

Total SCF energy

	Value	Units
Total Energy	-1010.55192895	Eh
Nuclear Repulsion	1079.37691761	Eh
Electronic Energy	-2089.92884656	Eh
One Electron Energy	-3551.52138919	Eh
Two Electron Energy	1461.59254263	Eh
Potential Energy	-2015.00905028	Eh
Kinetic Energy	1004.45712133	Eh
Virial Ratio	2.00606776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.57110	-2.09634	-0.52524
y	21.14212	-19.35179	1.79033
z	-1.31281	1.73135	0.41854
μ [Debye]			4.86030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55192895	Eh
Dispersion correction	-0.01295996	Eh
Final Single Point Energy	-1010.45789206	Eh
Nuclear Repulsion	1079.37691761	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF134_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498033
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