/9H2O/9Agua-BF3/water CONF7

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF7_orca
B	-0.334456	-1.788082	0.120682
F	0.597626	-2.241646	1.066357
F	0.250701	-0.824017	-0.697847
F	-0.788954	-2.854706	-0.636744
O	-1.489330	-1.198720	0.865134
H	-2.317431	-1.062300	0.264531
H	-1.277348	-0.243884	1.306219
H	-1.397761	3.384319	-0.482513
H	-0.106929	1.157608	2.038759
H	2.499341	-0.004114	-1.675704
O	1.530480	1.562897	2.256072
H	1.630958	2.077755	1.434653
O	-3.466988	-0.790771	-0.658373
H	-3.084881	-0.168190	-1.331379
H	2.066914	0.767812	2.089863
H	-3.646767	-1.604892	-1.141171
O	-1.061193	1.040711	1.790836
H	-1.166740	1.613142	0.997451
O	-1.057527	2.485565	-0.543384
H	-0.076516	2.574634	-0.585424
O	3.110429	0.539350	-1.168276
H	3.179574	0.079620	-0.309319
O	-2.327643	0.900260	-2.380377
H	-1.846874	1.503294	-1.774468
H	-1.636383	0.370797	-2.790472
O	1.625113	2.638100	-0.362854
H	2.168351	1.898039	-0.728514
H	2.076570	3.450541	-0.612413
O	3.028627	-0.656642	1.355039
H	3.766162	-1.088719	1.796823
H	2.335275	-1.326600	1.292353

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	1.495089
B1	F4	1.384900
B1	F2	1.403139
B1	F3	1.393492
O5	H7	1.072942
O5	H6	1.032030
H8	O19	0.962924
H9	O17	0.992850
H10	O21	0.962427
O11	H12	0.974630
O11	H15	0.973420
O13	H14	0.993252
O13	H16	0.963435
O17	H18	0.984011
O19	H20	0.985943
O21	H22	0.976698
O23	H24	0.980772
O23	H25	0.962470
O26	H28	0.962369
O26	H27	0.988183
O29	H30	0.962196
O29	H31	0.966183

Solvation input


CPCM Dielectric	-0.07843438Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60916496	Eh
Nuclear Repulsion	1089.88044691	Eh
Electronic Energy	-2100.48961187	Eh
One Electron Energy	-3572.92874275	Eh
Two Electron Energy	1472.43913088	Eh
Potential Energy	-2014.92791062	Eh
Kinetic Energy	1004.31874565	Eh
Virial Ratio	2.00626337

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.22616	-1.46926	1.75691
y	20.30596	-18.09157	2.21439
z	-0.87112	-0.56289	-1.43401
μ [Debye]			8.05660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60916496	Eh
Dispersion correction	-0.01319529	Eh
Final Single Point Energy	-1010.51349958	Eh
CPCM Dielectric	-0.07843438	Eh
Nuclear Repulsion	1089.88044691	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF7_orca
B	-0.334225	-1.787884	0.121358
F	0.598067	-2.240341	1.067493
F	0.250699	-0.824563	-0.698142
F	-0.788536	-2.855303	-0.635423
O	-1.489863	-1.198144	0.864744
H	-2.318181	-1.061855	0.263874
H	-1.278862	-0.244009	1.306281
H	-1.395910	3.384892	-0.482784
H	-0.108272	1.156677	2.039869
H	2.494426	-0.006215	-1.673030
O	1.530290	1.563495	2.256114
H	1.630679	2.076831	1.433656
O	-3.467017	-0.791806	-0.659486
H	-3.085423	-0.166494	-1.330348
H	2.068098	0.768844	2.091810
H	-3.642011	-1.606280	-1.144457
O	-1.062559	1.040949	1.792464
H	-1.167679	1.614048	0.999439
O	-1.057674	2.485271	-0.542933
H	-0.076370	2.572050	-0.586057
O	3.109370	0.537809	-1.170666
H	3.180057	0.082012	-0.309684
O	-2.327613	0.900039	-2.381377
H	-1.850431	1.504342	-1.773919
H	-1.633127	0.372651	-2.789440
O	1.625253	2.637094	-0.364465
H	2.172605	1.898041	-0.726451
H	2.076062	3.450198	-0.612859
O	3.027989	-0.656065	1.354262
H	3.768565	-1.089199	1.791611
H	2.333998	-1.325924	1.294090

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	1.495298
B1	F4	1.385099
B1	F2	1.403231
B1	F3	1.393450
O5	H7	1.072311
O5	H6	1.032342
H8	O19	0.962985
H9	O17	0.992606
H10	O21	0.962542
O11	H12	0.974694
O11	H15	0.973501
O13	H14	0.993320
O13	H16	0.963944
O17	H18	0.984064
O19	H20	0.986077
O21	H22	0.976748
O23	H24	0.980760
O23	H25	0.962790
O26	H28	0.962323
O26	H27	0.988346
O29	H30	0.962981
O29	H31	0.966414

Solvation input


CPCM Dielectric	-0.07840725Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60917761	Eh
Nuclear Repulsion	1089.83137021	Eh
Electronic Energy	-2100.44054782	Eh
One Electron Energy	-3572.82287757	Eh
Two Electron Energy	1472.38232974	Eh
Potential Energy	-2014.92103685	Eh
Kinetic Energy	1004.31185924	Eh
Virial Ratio	2.00627028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.22997	-1.46811	1.76186
y	20.30884	-18.09202	2.21682
z	-0.86965	-0.55635	-1.42601
μ [Debye]			8.05873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60917761	Eh
Dispersion correction	-0.0131953	Eh
Final Single Point Energy	-1010.51350346	Eh
CPCM Dielectric	-0.07840725	Eh
Nuclear Repulsion	1089.83137021	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF7_orca
B	-0.334225	-1.787884	0.121358
F	0.598067	-2.240341	1.067493
F	0.250699	-0.824563	-0.698142
F	-0.788536	-2.855303	-0.635423
O	-1.489863	-1.198144	0.864744
H	-2.318181	-1.061855	0.263874
H	-1.278862	-0.244009	1.306281
H	-1.395910	3.384892	-0.482784
H	-0.108272	1.156677	2.039869
H	2.494426	-0.006215	-1.673030
O	1.530290	1.563495	2.256114
H	1.630679	2.076831	1.433656
O	-3.467017	-0.791806	-0.659486
H	-3.085423	-0.166494	-1.330348
H	2.068098	0.768844	2.091810
H	-3.642011	-1.606280	-1.144457
O	-1.062559	1.040949	1.792464
H	-1.167679	1.614048	0.999439
O	-1.057674	2.485271	-0.542933
H	-0.076370	2.572050	-0.586057
O	3.109370	0.537809	-1.170666
H	3.180057	0.082012	-0.309684
O	-2.327613	0.900039	-2.381377
H	-1.850431	1.504342	-1.773919
H	-1.633127	0.372651	-2.789440
O	1.625253	2.637094	-0.364465
H	2.172605	1.898041	-0.726451
H	2.076062	3.450198	-0.612859
O	3.027989	-0.656065	1.354262
H	3.768565	-1.089199	1.791611
H	2.333998	-1.325924	1.294090

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	1.495298
B1	F4	1.385099
B1	F2	1.403231
B1	F3	1.393450
O5	H7	1.072311
O5	H6	1.032342
H8	O19	0.962985
H9	O17	0.992606
H10	O21	0.962542
O11	H12	0.974694
O11	H15	0.973501
O13	H14	0.993320
O13	H16	0.963944
O17	H18	0.984064
O19	H20	0.986077
O21	H22	0.976748
O23	H24	0.980760
O23	H25	0.962790
O26	H28	0.962323
O26	H27	0.988346
O29	H30	0.962981
O29	H31	0.966414

Solvation input


CPCM Dielectric	-0.07840630Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60919191	Eh
Nuclear Repulsion	1089.83137021	Eh
Electronic Energy	-2100.44056212	Eh
One Electron Energy	-3572.82367743	Eh
Two Electron Energy	1472.38311531	Eh
Potential Energy	-2014.92198872	Eh
Kinetic Energy	1004.31279681	Eh
Virial Ratio	2.00626936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.22997	-1.46824	1.76174
y	20.30884	-18.09199	2.21685
z	-0.86965	-0.55630	-1.42595
μ [Debye]			8.05854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60919191	Eh
Dispersion correction	-0.0131953	Eh
Final Single Point Energy	-1010.51351775	Eh
CPCM Dielectric	-0.0784063	Eh
Nuclear Repulsion	1089.83137021	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498008
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results