/9H2O/9Agua-BF3/gas CONF149

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF149_orca
B	-0.844563	-1.709435	-0.586705
F	-2.083490	-1.462225	-1.133706
F	-0.790391	-1.066904	0.701902
F	-0.555993	-3.034957	-0.428376
O	0.194553	-1.096622	-1.477812
H	1.152527	-1.362936	-1.296517
H	0.133335	-0.069504	-1.741954
H	0.802621	0.863569	2.640754
H	-2.597081	1.623198	-0.684453
H	2.414613	0.191177	1.599871
O	0.074301	1.290495	-2.054293
H	-0.872035	1.565721	-1.977873
O	2.632229	-1.652442	-0.902530
H	2.677213	-2.496679	-0.448298
H	0.592483	1.814090	-1.414938
H	2.912620	-0.964365	-0.263065
O	-2.543298	1.677183	-1.653197
H	-2.876973	0.828944	-1.959415
O	1.275647	-0.004846	2.617475
H	0.642995	-0.620336	2.231323
O	3.082282	0.379999	0.858780
H	3.937011	0.498619	1.279551
O	1.678093	2.514392	-0.129168
H	2.287235	1.802312	0.162198
H	2.226808	3.241281	-0.429843
O	-2.316257	1.159958	1.126128
H	-1.860484	0.310090	0.996736
H	-3.105066	0.962230	1.635781
O	0.031651	2.354234	2.296422
H	-0.857089	2.131992	1.980228
H	0.507826	2.661854	1.512869

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	1.499791
B1	F3	1.440933
B1	F4	1.365778
B1	F2	1.376686
O5	H6	1.010695
O5	H7	1.062304
H8	O19	0.989161
H9	O17	0.971737
H10	O21	1.015210
O11	H12	0.988505
O11	H15	0.975417
O13	H16	0.980298
O13	H14	0.959732
O17	H18	0.961571
O19	H20	0.963426
O21	H22	0.960042
O23	H24	0.981329
O23	H25	0.959094
O26	H28	0.959720
O26	H27	0.973009
O29	H30	0.969138
O29	H31	0.967124

Total SCF energy

	Value	Units
Total Energy	-1010.55829442	Eh
Nuclear Repulsion	1094.73612341	Eh
Electronic Energy	-2105.29441783	Eh
One Electron Energy	-3581.95652567	Eh
Two Electron Energy	1476.66210784	Eh
Potential Energy	-2014.99550647	Eh
Kinetic Energy	1004.43721206	Eh
Virial Ratio	2.00609404

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.51512	-10.09302	1.42210
y	19.02625	-17.82896	1.19730
z	5.30181	-4.33038	0.97143
μ [Debye]			5.33146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55829442	Eh
Dispersion correction	-0.01334316	Eh
Final Single Point Energy	-1010.46149624	Eh
Nuclear Repulsion	1094.73612341	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF149_orca
B	-0.843661	-1.707971	-0.585440
F	-2.083313	-1.461457	-1.132484
F	-0.789029	-1.062930	0.701844
F	-0.554586	-3.033214	-0.424144
O	0.194799	-1.098630	-1.479931
H	1.153011	-1.363728	-1.299872
H	0.133390	-0.071209	-1.743516
H	0.801692	0.862916	2.640321
H	-2.595540	1.625197	-0.684178
H	2.415597	0.194528	1.602176
O	0.073996	1.288971	-2.054137
H	-0.872015	1.564887	-1.975820
O	2.633170	-1.652489	-0.904230
H	2.677680	-2.496870	-0.449766
H	0.593733	1.812055	-1.415299
H	2.912679	-0.964645	-0.264092
O	-2.543023	1.678128	-1.653036
H	-2.876850	0.829407	-1.957331
O	1.275109	-0.005552	2.617821
H	0.643031	-0.621181	2.231286
O	3.082304	0.379743	0.859536
H	3.938175	0.497969	1.277814
O	1.676839	2.514131	-0.126441
H	2.286354	1.800538	0.160645
H	2.224447	3.241191	-0.429286
O	-2.316453	1.160626	1.125349
H	-1.860366	0.310596	0.996304
H	-3.107225	0.963113	1.631957
O	0.031068	2.352790	2.296857
H	-0.858540	2.132763	1.981976
H	0.506849	2.660413	1.512973

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	1.499937
B1	F3	1.440890
B1	F4	1.365961
B1	F2	1.377230
O5	H6	1.010380
O5	H7	1.062470
H8	O19	0.989377
H9	O17	0.971723
H10	O21	1.015045
O11	H12	0.988534
O11	H15	0.975632
O13	H16	0.980322
O13	H14	0.959947
O17	H18	0.961438
O19	H20	0.963292
O21	H22	0.959921
O23	H24	0.981398
O23	H25	0.959274
O26	H28	0.959679
O26	H27	0.973252
O29	H30	0.969002
O29	H31	0.967199

Total SCF energy

	Value	Units
Total Energy	-1010.55833743	Eh
Nuclear Repulsion	1094.83708542	Eh
Electronic Energy	-2105.39542284	Eh
One Electron Energy	-3582.15746535	Eh
Two Electron Energy	1476.76204251	Eh
Potential Energy	-2014.99319883	Eh
Kinetic Energy	1004.43486140	Eh
Virial Ratio	2.00609644

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.50698	-10.08550	1.42148
y	19.01235	-17.81454	1.19781
z	5.28320	-4.31964	0.96356
μ [Debye]			5.32189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55833743	Eh
Dispersion correction	-0.01334558	Eh
Final Single Point Energy	-1010.46149972	Eh
Nuclear Repulsion	1094.83708542	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF149_orca
B	-0.843661	-1.707971	-0.585440
F	-2.083313	-1.461457	-1.132484
F	-0.789029	-1.062930	0.701844
F	-0.554586	-3.033214	-0.424144
O	0.194799	-1.098630	-1.479931
H	1.153011	-1.363728	-1.299872
H	0.133390	-0.071209	-1.743516
H	0.801692	0.862916	2.640321
H	-2.595540	1.625197	-0.684178
H	2.415597	0.194528	1.602176
O	0.073996	1.288971	-2.054137
H	-0.872015	1.564887	-1.975820
O	2.633170	-1.652489	-0.904230
H	2.677680	-2.496870	-0.449766
H	0.593733	1.812055	-1.415299
H	2.912679	-0.964645	-0.264092
O	-2.543023	1.678128	-1.653036
H	-2.876850	0.829407	-1.957331
O	1.275109	-0.005552	2.617821
H	0.643031	-0.621181	2.231286
O	3.082304	0.379743	0.859536
H	3.938175	0.497969	1.277814
O	1.676839	2.514131	-0.126441
H	2.286354	1.800538	0.160645
H	2.224447	3.241191	-0.429286
O	-2.316453	1.160626	1.125349
H	-1.860366	0.310596	0.996304
H	-3.107225	0.963113	1.631957
O	0.031068	2.352790	2.296857
H	-0.858540	2.132763	1.981976
H	0.506849	2.660413	1.512973

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	1.499937
B1	F3	1.440890
B1	F4	1.365961
B1	F2	1.377230
O5	H6	1.010380
O5	H7	1.062470
H8	O19	0.989377
H9	O17	0.971723
H10	O21	1.015045
O11	H12	0.988534
O11	H15	0.975632
O13	H16	0.980322
O13	H14	0.959947
O17	H18	0.961438
O19	H20	0.963292
O21	H22	0.959921
O23	H24	0.981398
O23	H25	0.959274
O26	H28	0.959679
O26	H27	0.973252
O29	H30	0.969002
O29	H31	0.967199

Total SCF energy

	Value	Units
Total Energy	-1010.55833580	Eh
Nuclear Repulsion	1094.83708542	Eh
Electronic Energy	-2105.39542122	Eh
One Electron Energy	-3582.15729309	Eh
Two Electron Energy	1476.76187187	Eh
Potential Energy	-2014.99308076	Eh
Kinetic Energy	1004.43474496	Eh
Virial Ratio	2.00609655

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.50698	-10.08552	1.42146
y	19.01235	-17.81459	1.19776
z	5.28320	-4.31966	0.96354
μ [Debye]			5.32176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5583358	Eh
Dispersion correction	-0.01334558	Eh
Final Single Point Energy	-1010.46149809	Eh
Nuclear Repulsion	1094.83708542	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF149_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498037
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