/9H2O/9Agua-BF3/acidity/gas CONF8

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF8_orca
B	-0.582101	-0.946880	0.563069
F	-1.423734	-1.263964	-0.515846
F	-1.131626	0.182681	1.245552
F	-0.613752	-2.027095	1.481660
O	0.741634	-0.684856	0.067988
H	1.418842	-0.608766	0.779085
H	-0.138787	-0.498915	3.992140
H	-0.030807	2.234702	-0.980053
H	-1.113046	0.558266	-3.291439
O	1.096953	2.348899	1.862016
H	1.210409	2.445523	0.899164
O	0.638270	0.654272	-3.602456
H	0.930003	-0.223685	-3.291279
H	0.243883	1.907549	1.922183
H	0.903516	1.256650	-2.892111
O	0.917753	1.984021	-0.956564
H	0.899832	1.051192	-0.673943
O	0.419357	-1.276616	3.933371
H	0.068373	-1.731192	3.152449
O	-2.022658	0.470620	-2.930307
H	-1.953431	-0.249472	-2.295295
O	1.179342	-1.827403	-2.389178
H	1.166870	-1.484607	-1.472049
H	0.332492	-2.272293	-2.458855
O	-1.832292	2.325732	-0.916419
H	-2.018144	1.760310	-1.697335
H	-1.954143	1.734186	-0.167515
O	2.420784	-0.146529	2.150587
H	1.929248	-0.556125	2.879372
H	2.133114	0.784274	2.151683

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.429569
B1	F4	1.418336
B1	F2	1.404616
B1	O5	1.437371
O5	H6	0.984916
H7	O18	0.959061
H8	O16	0.981407
H9	O20	0.982595
O10	H11	0.974316
O10	H14	0.962361
O12	H15	0.968403
O12	H13	0.976088
O16	H17	0.974867
O18	H19	0.969365
O20	H21	0.962583
O22	H23	0.979178
O22	H24	0.959133
O25	H27	0.962097
O25	H26	0.981872
O28	H29	0.969796
O28	H30	0.974243

Total SCF energy

	Value	Units
Total Energy	-1010.05326669	Eh
Nuclear Repulsion	1077.46770746	Eh
Electronic Energy	-2087.52097414	Eh
One Electron Energy	-3563.58292997	Eh
Two Electron Energy	1476.06195582	Eh
Potential Energy	-2014.05015178	Eh
Kinetic Energy	1003.99688509	Eh
Virial Ratio	2.00603227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.50939	-8.17795	-0.66856
y	9.46858	-9.97441	-0.50583
z	-5.75396	6.64860	0.89464
μ [Debye]			3.11639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05326669	Eh
Dispersion correction	-0.01354122	Eh
Final Single Point Energy	-1009.95652976	Eh
Nuclear Repulsion	1077.46770746	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF8_orca
B	-0.583371	-0.945937	0.564043
F	-1.424867	-1.264024	-0.514533
F	-1.133142	0.183609	1.246360
F	-0.614345	-2.026218	1.482463
O	0.740043	-0.684115	0.068079
H	1.417946	-0.608750	0.778522
H	-0.137776	-0.499770	3.993690
H	-0.031173	2.234386	-0.979928
H	-1.111157	0.557178	-3.291526
O	1.094310	2.348989	1.862381
H	1.211136	2.442171	0.899562
O	0.640178	0.655317	-3.603631
H	0.927667	-0.224251	-3.292879
H	0.242401	1.906797	1.921004
H	0.904755	1.255646	-2.891256
O	0.917561	1.984614	-0.957217
H	0.900419	1.051712	-0.674584
O	0.421176	-1.277342	3.933435
H	0.069996	-1.731918	3.152283
O	-2.021179	0.470645	-2.931180
H	-1.953015	-0.248378	-2.294838
O	1.179838	-1.826727	-2.388350
H	1.165854	-1.484078	-1.471272
H	0.332998	-2.271734	-2.459689
O	-1.832359	2.325885	-0.917137
H	-2.018585	1.758711	-1.696776
H	-1.952247	1.735382	-0.167228
O	2.420227	-0.146171	2.149450
H	1.929988	-0.555911	2.879105
H	2.132879	0.784773	2.151346

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.429573
B1	F4	1.418260
B1	F2	1.404500
B1	O5	1.437343
O5	H6	0.984866
H7	O18	0.959519
H8	O16	0.981325
H9	O20	0.982587
O10	H11	0.974347
O10	H14	0.961623
O12	H15	0.968439
O12	H13	0.976144
O16	H17	0.974926
O18	H19	0.969621
O20	H21	0.962586
O22	H23	0.979100
O22	H24	0.959301
O25	H27	0.961993
O25	H26	0.981939
O28	H29	0.969854
O28	H30	0.974284

Total SCF energy

	Value	Units
Total Energy	-1010.05326757	Eh
Nuclear Repulsion	1077.45420115	Eh
Electronic Energy	-2087.50746872	Eh
One Electron Energy	-3563.54735385	Eh
Two Electron Energy	1476.03988514	Eh
Potential Energy	-2014.05076841	Eh
Kinetic Energy	1003.99750084	Eh
Virial Ratio	2.00603166

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.52033	-8.18766	-0.66734
y	9.45636	-9.96995	-0.51360
z	-5.75885	6.65799	0.89914
μ [Debye]			3.13124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05326757	Eh
Dispersion correction	-0.01354265	Eh
Final Single Point Energy	-1009.95653303	Eh
Nuclear Repulsion	1077.45420115	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF8_orca
B	-0.583371	-0.945937	0.564043
F	-1.424867	-1.264024	-0.514533
F	-1.133142	0.183609	1.246360
F	-0.614345	-2.026218	1.482463
O	0.740043	-0.684115	0.068079
H	1.417946	-0.608750	0.778522
H	-0.137776	-0.499770	3.993690
H	-0.031173	2.234386	-0.979928
H	-1.111157	0.557178	-3.291526
O	1.094310	2.348989	1.862381
H	1.211136	2.442171	0.899562
O	0.640178	0.655317	-3.603631
H	0.927667	-0.224251	-3.292879
H	0.242401	1.906797	1.921004
H	0.904755	1.255646	-2.891256
O	0.917561	1.984614	-0.957217
H	0.900419	1.051712	-0.674584
O	0.421176	-1.277342	3.933435
H	0.069996	-1.731918	3.152283
O	-2.021179	0.470645	-2.931180
H	-1.953015	-0.248378	-2.294838
O	1.179838	-1.826727	-2.388350
H	1.165854	-1.484078	-1.471272
H	0.332998	-2.271734	-2.459689
O	-1.832359	2.325885	-0.917137
H	-2.018585	1.758711	-1.696776
H	-1.952247	1.735382	-0.167228
O	2.420227	-0.146171	2.149450
H	1.929988	-0.555911	2.879105
H	2.132879	0.784773	2.151346

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.429573
B1	F4	1.418260
B1	F2	1.404500
B1	O5	1.437343
O5	H6	0.984866
H7	O18	0.959519
H8	O16	0.981325
H9	O20	0.982587
O10	H11	0.974347
O10	H14	0.961623
O12	H15	0.968439
O12	H13	0.976144
O16	H17	0.974926
O18	H19	0.969621
O20	H21	0.962586
O22	H23	0.979100
O22	H24	0.959301
O25	H27	0.961993
O25	H26	0.981939
O28	H29	0.969854
O28	H30	0.974284

Total SCF energy

	Value	Units
Total Energy	-1010.05326078	Eh
Nuclear Repulsion	1077.45420115	Eh
Electronic Energy	-2087.50746193	Eh
One Electron Energy	-3563.54713328	Eh
Two Electron Energy	1476.03967136	Eh
Potential Energy	-2014.05034989	Eh
Kinetic Energy	1003.99708911	Eh
Virial Ratio	2.00603206

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.52033	-8.18766	-0.66734
y	9.45636	-9.96990	-0.51354
z	-5.75885	6.65795	0.89910
μ [Debye]			3.13110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05326078	Eh
Dispersion correction	-0.01354265	Eh
Final Single Point Energy	-1009.95652624	Eh
Nuclear Repulsion	1077.45420115	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497930
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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