/9H2O/9Agua-BF3/water CONF111

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF111_orca
B	0.580813	-1.751342	-0.699835
F	1.720092	-2.151746	-1.381221
F	-0.479966	-2.617654	-0.922151
F	0.851783	-1.679836	0.675495
O	0.175786	-0.405051	-1.223448
H	-0.551499	0.088391	-0.632589
H	0.954932	0.242375	-1.394164
H	0.523287	3.247739	0.286773
H	2.971072	0.054683	1.099255
H	-3.329078	-1.605607	-0.061294
O	2.095078	1.210462	-1.564610
H	2.527670	1.156235	-0.672873
O	-1.477637	0.741949	0.204722
H	-1.841129	1.523309	-0.291071
H	2.732472	0.852412	-2.193157
H	-2.216706	0.109314	0.416799
O	2.961656	1.005439	0.949830
H	2.112959	1.307514	1.334222
O	0.494485	3.706532	-0.572023
H	1.025852	3.140845	-1.145309
O	-3.272313	-1.119922	0.769507
H	-2.723168	-1.694584	1.347423
O	-2.086069	2.955288	-1.131468
H	-2.647125	3.507213	-0.574779
H	-1.178878	3.311732	-0.997742
O	-1.615751	-2.665931	2.315053
H	-1.685170	-3.538222	1.913425
H	-0.768344	-2.332761	1.999153
O	0.503737	1.984781	1.683040
H	-0.234727	1.459232	1.316485
H	0.234736	2.237875	2.571590

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	1.500239
B1	F4	1.403592
B1	F2	1.386567
B1	F3	1.387506
O5	H7	1.027313
O5	H6	1.059029
H8	O19	0.974090
H9	O17	0.962473
H10	O21	0.964024
O11	H12	0.992608
O11	H15	0.964128
O13	H14	0.994214
O13	H16	0.995704
O17	H18	0.979435
O19	H20	0.964888
O21	H22	0.982743
O23	H25	0.983835
O23	H24	0.964006
O26	H28	0.963791
O26	H27	0.962817
O29	H31	0.962257
O29	H30	0.977698

Solvation input


CPCM Dielectric	-0.08008048Eh
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	-1010.60156321	Eh
Nuclear Repulsion	1075.64920476	Eh
Electronic Energy	-2086.25076797	Eh
One Electron Energy	-3543.44137507	Eh
Two Electron Energy	1457.19060710	Eh
Potential Energy	-2014.92192557	Eh
Kinetic Energy	1004.32036236	Eh
Virial Ratio	2.00625418

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.62300	6.12661	-0.49639
y	20.23614	-19.12184	1.11430
z	6.77300	-5.54825	1.22475
μ [Debye]			4.39378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60156321	Eh
Dispersion correction	-0.01327115	Eh
Final Single Point Energy	-1010.51022622	Eh
CPCM Dielectric	-0.08008048	Eh
Nuclear Repulsion	1075.64920476	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF111_orca
B	0.579547	-1.750667	-0.699286
F	1.718281	-2.150696	-1.381392
F	-0.481210	-2.617140	-0.922429
F	0.849853	-1.680323	0.676483
O	0.175279	-0.405050	-1.222946
H	-0.552246	0.088720	-0.633645
H	0.954522	0.242225	-1.392468
H	0.523250	3.248791	0.286624
H	2.969137	0.052767	1.099638
H	-3.328013	-1.606350	-0.060503
O	2.096240	1.209765	-1.563395
H	2.528095	1.154821	-0.671277
O	-1.478797	0.743382	0.203812
H	-1.841949	1.524531	-0.291462
H	2.733646	0.850370	-2.191162
H	-2.217251	0.110230	0.416293
O	2.961319	1.003905	0.951224
H	2.112228	1.305936	1.334805
O	0.493821	3.707958	-0.572204
H	1.022347	3.140824	-1.146820
O	-3.270523	-1.119931	0.768705
H	-2.719901	-1.693122	1.346792
O	-2.087238	2.956842	-1.132008
H	-2.645486	3.507086	-0.573168
H	-1.179072	3.311204	-0.999535
O	-1.611122	-2.664423	2.314792
H	-1.685208	-3.537911	1.916339
H	-0.763985	-2.335158	1.993499
O	0.504137	1.984286	1.683445
H	-0.234050	1.459458	1.315202
H	0.233200	2.238349	2.571067

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	1.499446
B1	F4	1.403835
B1	F2	1.386365
B1	F3	1.387722
O5	H7	1.027094
O5	H6	1.058479
H8	O19	0.974313
H9	O17	0.962679
H10	O21	0.963065
O11	H12	0.992669
O11	H15	0.964128
O13	H14	0.993665
O13	H16	0.995663
O17	H18	0.979445
O19	H20	0.964969
O21	H22	0.982811
O23	H25	0.983812
O23	H24	0.962659
O26	H28	0.963995
O26	H27	0.962930
O29	H31	0.962199
O29	H30	0.977736

Solvation input


CPCM Dielectric	-0.08007472Eh
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	-1010.60160571	Eh
Nuclear Repulsion	1075.75784487	Eh
Electronic Energy	-2086.35945058	Eh
One Electron Energy	-3543.64073027	Eh
Two Electron Energy	1457.28127969	Eh
Potential Energy	-2014.92736336	Eh
Kinetic Energy	1004.32575765	Eh
Virial Ratio	2.00624882

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.61304	6.11477	-0.49827
y	20.22573	-19.12022	1.10551
z	6.76868	-5.54791	1.22078
μ [Debye]			4.37361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60160571	Eh
Dispersion correction	-0.01327462	Eh
Final Single Point Energy	-1010.51022595	Eh
CPCM Dielectric	-0.08007472	Eh
Nuclear Repulsion	1075.75784487	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF111_orca
B	0.577222	-1.749915	-0.699771
F	1.714666	-2.150393	-1.383125
F	-0.484196	-2.616413	-0.921979
F	0.848372	-1.680894	0.676323
O	0.174086	-0.404902	-1.222166
H	-0.553204	0.089645	-0.635135
H	0.953574	0.241770	-1.390208
H	0.522268	3.250739	0.285060
H	2.964886	0.047932	1.102210
H	-3.325752	-1.606382	-0.059480
O	2.098460	1.207903	-1.560842
H	2.529058	1.152728	-0.668017
O	-1.481102	0.746244	0.202764
H	-1.843677	1.526913	-0.292321
H	2.735939	0.845606	-2.186882
H	-2.218503	0.111751	0.414895
O	2.959783	0.999265	0.953846
H	2.110860	1.302515	1.337099
O	0.492025	3.709567	-0.574035
H	1.019367	3.141716	-1.149017
O	-3.266448	-1.119857	0.768869
H	-2.714176	-1.692185	1.346062
O	-2.088233	2.960237	-1.133551
H	-2.647075	3.507288	-0.573623
H	-1.180721	3.315109	-0.999541
O	-1.603413	-2.662996	2.314239
H	-1.681345	-3.537532	1.918732
H	-0.756562	-2.337106	1.988063
O	0.504453	1.983645	1.682994
H	-0.233757	1.459632	1.313789
H	0.231986	2.239101	2.569724

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	1.498157
B1	F4	1.404251
B1	F2	1.386050
B1	F3	1.388093
O5	H7	1.026657
O5	H6	1.057418
H8	O19	0.974414
H9	O17	0.962846
H10	O21	0.962489
O11	H12	0.992772
O11	H15	0.964139
O13	H14	0.992982
O13	H16	0.995661
O17	H18	0.979548
O19	H20	0.964960
O21	H22	0.982708
O23	H25	0.983601
O23	H24	0.961815
O26	H28	0.964236
O26	H27	0.962971
O29	H31	0.962178
O29	H30	0.977679

Solvation input


CPCM Dielectric	-0.07996343Eh
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	-1010.60167852	Eh
Nuclear Repulsion	1075.93839637	Eh
Electronic Energy	-2086.54007489	Eh
One Electron Energy	-3543.99056491	Eh
Two Electron Energy	1457.45049002	Eh
Potential Energy	-2014.93260840	Eh
Kinetic Energy	1004.33092988	Eh
Virial Ratio	2.00624371

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.59589	6.09458	-0.50130
y	20.21845	-19.11940	1.09905
z	6.77271	-5.55442	1.21829
μ [Debye]			4.36082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60167852	Eh
Dispersion correction	-0.01327812	Eh
Final Single Point Energy	-1010.5102342	Eh
CPCM Dielectric	-0.07996343	Eh
Nuclear Repulsion	1075.93839637	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF111_orca
B	0.577222	-1.749915	-0.699771
F	1.714666	-2.150393	-1.383125
F	-0.484196	-2.616413	-0.921979
F	0.848372	-1.680894	0.676323
O	0.174086	-0.404902	-1.222166
H	-0.553204	0.089645	-0.635135
H	0.953574	0.241770	-1.390208
H	0.522268	3.250739	0.285060
H	2.964886	0.047932	1.102210
H	-3.325752	-1.606382	-0.059480
O	2.098460	1.207903	-1.560842
H	2.529058	1.152728	-0.668017
O	-1.481102	0.746244	0.202764
H	-1.843677	1.526913	-0.292321
H	2.735939	0.845606	-2.186882
H	-2.218503	0.111751	0.414895
O	2.959783	0.999265	0.953846
H	2.110860	1.302515	1.337099
O	0.492025	3.709567	-0.574035
H	1.019367	3.141716	-1.149017
O	-3.266448	-1.119857	0.768869
H	-2.714176	-1.692185	1.346062
O	-2.088233	2.960237	-1.133551
H	-2.647075	3.507288	-0.573623
H	-1.180721	3.315109	-0.999541
O	-1.603413	-2.662996	2.314239
H	-1.681345	-3.537532	1.918732
H	-0.756562	-2.337106	1.988063
O	0.504453	1.983645	1.682994
H	-0.233757	1.459632	1.313789
H	0.231986	2.239101	2.569724

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	1.498157
B1	F4	1.404251
B1	F2	1.386050
B1	F3	1.388093
O5	H7	1.026657
O5	H6	1.057418
H8	O19	0.974414
H9	O17	0.962846
H10	O21	0.962489
O11	H12	0.992772
O11	H15	0.964139
O13	H14	0.992982
O13	H16	0.995661
O17	H18	0.979548
O19	H20	0.964960
O21	H22	0.982708
O23	H25	0.983601
O23	H24	0.961815
O26	H28	0.964236
O26	H27	0.962971
O29	H31	0.962178
O29	H30	0.977679

Solvation input


CPCM Dielectric	-0.07996316Eh
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	-1010.60166325	Eh
Nuclear Repulsion	1075.93839637	Eh
Electronic Energy	-2086.54005962	Eh
One Electron Energy	-3543.98963263	Eh
Two Electron Energy	1457.44957301	Eh
Potential Energy	-2014.93149872	Eh
Kinetic Energy	1004.32983547	Eh
Virial Ratio	2.00624479

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.59589	6.09442	-0.50146
y	20.21845	-19.11931	1.09914
z	6.77271	-5.55462	1.21808
μ [Debye]			4.36072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60166325	Eh
Dispersion correction	-0.01327812	Eh
Final Single Point Energy	-1010.51021893	Eh
CPCM Dielectric	-0.07996316	Eh
Nuclear Repulsion	1075.93839637	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF111_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497938
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 )
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

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