/9H2O/9Agua-BF3/acidity/water CONF81

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF81_orca
B	-1.115220	-0.512147	-0.327529
F	-1.141658	-1.280303	-1.527941
F	-2.416085	-0.491098	0.206555
F	-0.283508	-1.209933	0.581402
O	-0.617740	0.802883	-0.614488
H	-1.126531	1.539120	-0.204593
H	2.198212	0.801416	0.960960
H	0.284871	0.619732	-3.546673
H	2.035714	-0.104467	-2.451030
O	1.037257	-3.091476	-1.971562
H	0.232699	-2.563211	-1.872627
O	0.273791	0.477949	3.262985
H	0.792990	0.930006	2.559238
H	1.281456	-3.306599	-1.065528
H	0.174745	-0.419429	2.929185
O	0.800861	1.111034	-2.900089
H	0.260474	1.066270	-2.081215
O	1.652366	1.588993	1.176516
H	0.918151	1.513802	0.549106
O	2.672530	-0.805490	-2.198401
H	2.147932	-1.627701	-2.220255
O	-1.811965	2.878070	0.650251
H	-1.021523	3.391003	0.846760
H	-2.007727	2.398941	1.489097
O	-2.263817	1.389016	2.873588
H	-2.702321	0.642079	2.453735
H	-1.348690	1.066738	3.044479
O	2.890699	-0.771542	0.504366
H	2.112093	-1.283939	0.745849
H	2.853395	-0.742853	-0.481039

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	O5	1.434969
B1	F3	1.406392
B1	F2	1.425395
B1	F4	1.415912
O5	H6	0.984341
H7	O18	0.982186
H8	O16	0.962130
H9	O20	0.980199
O10	H14	0.962709
O10	H11	0.967557
O12	H13	0.984471
O12	H15	0.962559
O16	H17	0.982129
O18	H19	0.968694
O20	H21	0.975557
O22	H23	0.962556
O22	H24	0.985672
O25	H27	0.985152
O25	H26	0.962537
O28	H30	0.986528
O28	H29	0.962856

Solvation input


CPCM Dielectric	-0.12786103Eh
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	-1010.14513698	Eh
Nuclear Repulsion	1067.15886981	Eh
Electronic Energy	-2077.30400678	Eh
One Electron Energy	-3543.69479627	Eh
Two Electron Energy	1466.39078949	Eh
Potential Energy	-2014.10056233	Eh
Kinetic Energy	1003.95542536	Eh
Virial Ratio	2.00616533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.32405	-12.00603	-0.68198
y	6.93332	-7.92659	-0.99327
z	2.68426	-2.56439	0.11987
μ [Debye]			3.07763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14513698	Eh
Dispersion correction	-0.0129605	Eh
Final Single Point Energy	-1010.05476684	Eh
CPCM Dielectric	-0.12786103	Eh
Nuclear Repulsion	1067.15886981	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF81_orca
B	-1.115899	-0.511097	-0.327519
F	-1.141397	-1.277836	-1.528448
F	-2.416882	-0.491761	0.206171
F	-0.283512	-1.208745	0.580654
O	-0.619325	0.804888	-0.613356
H	-1.128930	1.540534	-0.204108
H	2.198053	0.800505	0.959284
H	0.286087	0.622989	-3.545873
H	2.037922	-0.105495	-2.447789
O	1.035994	-3.093468	-1.971009
H	0.233115	-2.562522	-1.873740
O	0.275717	0.480709	3.261182
H	0.792421	0.930345	2.554214
H	1.279711	-3.306331	-1.064344
H	0.176925	-0.418019	2.930372
O	0.803622	1.110889	-2.897651
H	0.262053	1.067645	-2.079474
O	1.652898	1.589462	1.171703
H	0.917846	1.510676	0.545935
O	2.674067	-0.808395	-2.198637
H	2.147157	-1.629214	-2.219182
O	-1.816649	2.879127	0.652808
H	-1.028414	3.396345	0.847221
H	-2.006024	2.398510	1.491948
O	-2.266604	1.385273	2.875970
H	-2.698118	0.637588	2.450254
H	-1.348730	1.069541	3.043615
O	2.892324	-0.773034	0.504275
H	2.114788	-1.286485	0.747760
H	2.853246	-0.745767	-0.481141

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	O5	1.435307
B1	F3	1.406327
B1	F2	1.425051
B1	F4	1.415754
O5	H6	0.984051
H7	O18	0.982227
H8	O16	0.962331
H9	O20	0.980217
O10	H14	0.962679
O10	H11	0.967460
O12	H13	0.984357
O12	H15	0.962760
O16	H17	0.982131
O18	H19	0.968553
O20	H21	0.975602
O22	H23	0.962614
O22	H24	0.985399
O25	H27	0.985030
O25	H26	0.962534
O28	H30	0.986567
O28	H29	0.963057

Solvation input


CPCM Dielectric	-0.12796822Eh
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	-1010.14512330	Eh
Nuclear Repulsion	1067.03763805	Eh
Electronic Energy	-2077.18276135	Eh
One Electron Energy	-3543.43202857	Eh
Two Electron Energy	1466.24926722	Eh
Potential Energy	-2014.09985595	Eh
Kinetic Energy	1003.95473265	Eh
Virial Ratio	2.00616601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.33049	-12.00810	-0.67761
y	6.92939	-7.91767	-0.98827
z	2.68521	-2.57088	0.11432
μ [Debye]			3.05957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1451233	Eh
Dispersion correction	-0.0129596	Eh
Final Single Point Energy	-1010.05478474	Eh
CPCM Dielectric	-0.12796822	Eh
Nuclear Repulsion	1067.03763805	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF81_orca
B	-1.115899	-0.511097	-0.327519
F	-1.141397	-1.277836	-1.528448
F	-2.416882	-0.491761	0.206171
F	-0.283512	-1.208745	0.580654
O	-0.619325	0.804888	-0.613356
H	-1.128930	1.540534	-0.204108
H	2.198053	0.800505	0.959284
H	0.286087	0.622989	-3.545873
H	2.037922	-0.105495	-2.447789
O	1.035994	-3.093468	-1.971009
H	0.233115	-2.562522	-1.873740
O	0.275717	0.480709	3.261182
H	0.792421	0.930345	2.554214
H	1.279711	-3.306331	-1.064344
H	0.176925	-0.418019	2.930372
O	0.803622	1.110889	-2.897651
H	0.262053	1.067645	-2.079474
O	1.652898	1.589462	1.171703
H	0.917846	1.510676	0.545935
O	2.674067	-0.808395	-2.198637
H	2.147157	-1.629214	-2.219182
O	-1.816649	2.879127	0.652808
H	-1.028414	3.396345	0.847221
H	-2.006024	2.398510	1.491948
O	-2.266604	1.385273	2.875970
H	-2.698118	0.637588	2.450254
H	-1.348730	1.069541	3.043615
O	2.892324	-0.773034	0.504275
H	2.114788	-1.286485	0.747760
H	2.853246	-0.745767	-0.481141

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	O5	1.435307
B1	F3	1.406327
B1	F2	1.425051
B1	F4	1.415754
O5	H6	0.984051
H7	O18	0.982227
H8	O16	0.962331
H9	O20	0.980217
O10	H14	0.962679
O10	H11	0.967460
O12	H13	0.984357
O12	H15	0.962760
O16	H17	0.982131
O18	H19	0.968553
O20	H21	0.975602
O22	H23	0.962614
O22	H24	0.985399
O25	H27	0.985030
O25	H26	0.962534
O28	H30	0.986567
O28	H29	0.963057

Solvation input


CPCM Dielectric	-0.12796817Eh
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	-1010.14513302	Eh
Nuclear Repulsion	1067.03763805	Eh
Electronic Energy	-2077.18277107	Eh
One Electron Energy	-3543.43251414	Eh
Two Electron Energy	1466.24974307	Eh
Potential Energy	-2014.10045597	Eh
Kinetic Energy	1003.95532295	Eh
Virial Ratio	2.00616542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.33049	-12.00807	-0.67758
y	6.92939	-7.91770	-0.98830
z	2.68521	-2.57101	0.11420
μ [Debye]			3.05957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14513302	Eh
Dispersion correction	-0.0129596	Eh
Final Single Point Energy	-1010.05479447	Eh
CPCM Dielectric	-0.12796817	Eh
Nuclear Repulsion	1067.03763805	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF81_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497849
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

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