/9H2O/9Agua-BF3/acidity/water CONF36

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF36_orca
B	-1.181445	0.642751	-0.078853
F	-1.260957	2.058665	-0.081179
F	-2.489192	0.138829	-0.250405
F	-0.414078	0.271464	-1.209501
O	-0.576772	0.180055	1.141056
H	-1.106702	-0.487090	1.627166
H	2.141174	-1.907981	0.796981
H	0.347685	3.434003	0.376912
H	2.241621	-0.367274	-1.032365
O	1.963663	2.572772	-1.999648
H	1.737632	3.005142	-1.146816
O	-0.048531	-2.988709	-1.275217
H	0.485783	-2.763246	-0.483908
H	1.119527	2.245637	-2.326250
H	-0.114442	-2.153590	-1.749484
O	1.293653	3.593463	0.469613
H	1.606238	2.795041	0.951448
O	1.243544	-2.189014	1.000926
H	0.739959	-1.361338	1.053783
O	2.950611	0.268678	-0.883795
H	2.639184	1.082273	-1.339180
O	-1.858280	-1.913009	2.391599
H	-1.077174	-2.385707	2.695122
H	-2.106594	-2.364647	1.554719
O	-2.512336	-2.978459	-0.055047
H	-2.880364	-2.150950	-0.380983
H	-1.637774	-3.034255	-0.499899
O	2.023786	1.207662	1.608880
H	1.123501	0.836683	1.590543
H	2.432887	0.844553	0.798698

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	1.438018
B1	F2	1.418147
B1	F4	1.416005
B1	F3	1.411938
O5	H6	0.980924
H7	O18	0.962451
H8	O16	0.963782
H9	O20	0.963937
O10	H11	0.982525
O10	H14	0.962420
O12	H13	0.981068
O12	H15	0.962651
O16	H17	0.983541
O18	H19	0.970278
O20	H21	0.983005
O22	H24	0.982855
O22	H23	0.962131
O25	H26	0.962523
O25	H27	0.982784
O28	H30	0.977551
O28	H29	0.973897

Solvation input


CPCM Dielectric	-0.12991366Eh
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	-1010.14308785	Eh
Nuclear Repulsion	1064.55172832	Eh
Electronic Energy	-2074.69481617	Eh
One Electron Energy	-3537.86708694	Eh
Two Electron Energy	1463.17227078	Eh
Potential Energy	-2014.07094817	Eh
Kinetic Energy	1003.92786032	Eh
Virial Ratio	2.00619091

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.71741	-12.28023	0.43719
y	-7.96700	6.52684	-1.44016
z	3.26667	-3.85086	-0.58418
μ [Debye]			4.10361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14308785	Eh
Dispersion correction	-0.0131715	Eh
Final Single Point Energy	-1010.05437167	Eh
CPCM Dielectric	-0.12991366	Eh
Nuclear Repulsion	1064.55172832	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF36_orca
B	-1.184138	0.643983	-0.079131
F	-1.264467	2.059833	-0.080818
F	-2.491723	0.139318	-0.251045
F	-0.416274	0.273431	-1.209838
O	-0.578874	0.181621	1.140809
H	-1.107649	-0.486610	1.626212
H	2.142290	-1.907461	0.799670
H	0.346976	3.431719	0.377816
H	2.243447	-0.369665	-1.032031
O	1.962536	2.569401	-2.000334
H	1.738003	3.004361	-1.148267
O	-0.046259	-2.985352	-1.277439
H	0.485940	-2.762460	-0.483972
H	1.117893	2.241406	-2.324595
H	-0.112999	-2.148312	-1.748152
O	1.292838	3.593223	0.468663
H	1.608212	2.795992	0.950591
O	1.244062	-2.189278	1.000019
H	0.740453	-1.361888	1.056343
O	2.951015	0.266117	-0.883926
H	2.638086	1.079880	-1.337291
O	-1.858546	-1.914620	2.392597
H	-1.076252	-2.385664	2.696136
H	-2.103105	-2.365281	1.554271
O	-2.509833	-2.977520	-0.055663
H	-2.881698	-2.151039	-0.380687
H	-1.636651	-3.030147	-0.503332
O	2.025100	1.207671	1.608287
H	1.124775	0.837038	1.591982
H	2.432688	0.842692	0.798047

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	1.438185
B1	F2	1.418128
B1	F4	1.416129
B1	F3	1.412098
O5	H6	0.980689
H7	O18	0.962483
H8	O16	0.963842
H9	O20	0.962708
O10	H11	0.982661
O10	H14	0.962366
O12	H13	0.981074
O12	H15	0.962632
O16	H17	0.983510
O18	H19	0.970242
O20	H21	0.982687
O22	H24	0.982698
O22	H23	0.962290
O25	H26	0.962806
O25	H27	0.982662
O28	H29	0.973766
O28	H30	0.977664

Solvation input


CPCM Dielectric	-0.12991360Eh
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	-1010.14305319	Eh
Nuclear Repulsion	1064.44546709	Eh
Electronic Energy	-2074.58852028	Eh
One Electron Energy	-3537.64589370	Eh
Two Electron Energy	1463.05737342	Eh
Potential Energy	-2014.07179635	Eh
Kinetic Energy	1003.92874316	Eh
Virial Ratio	2.00618999

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.74222	-12.29956	0.44266
y	-7.97629	6.53798	-1.43831
z	3.27840	-3.84886	-0.57046
μ [Debye]			4.09072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14305319	Eh
Dispersion correction	-0.01316944	Eh
Final Single Point Energy	-1010.05440605	Eh
CPCM Dielectric	-0.1299136	Eh
Nuclear Repulsion	1064.44546709	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF36_orca
B	-1.191067	0.647150	-0.079574
F	-1.271927	2.062924	-0.081546
F	-2.498757	0.141895	-0.250849
F	-0.423346	0.276142	-1.210587
O	-0.584230	0.185935	1.140269
H	-1.110761	-0.483572	1.625140
H	2.144242	-1.908686	0.804040
H	0.346738	3.431129	0.377612
H	2.246423	-0.376223	-1.030660
O	1.959578	2.561885	-2.000660
H	1.734195	2.998055	-1.149368
O	-0.042304	-2.975843	-1.278624
H	0.491589	-2.752729	-0.486369
H	1.115497	2.232135	-2.324487
H	-0.109457	-2.139240	-1.750081
O	1.292950	3.591441	0.468129
H	1.607517	2.795016	0.951404
O	1.245455	-2.189813	1.003210
H	0.741744	-1.362547	1.056951
O	2.950909	0.260654	-0.883012
H	2.636598	1.072983	-1.336913
O	-1.856248	-1.918051	2.394449
H	-1.073274	-2.390288	2.695026
H	-2.101096	-2.366807	1.555310
O	-2.506727	-2.973826	-0.058208
H	-2.877513	-2.146344	-0.382742
H	-1.631942	-3.024640	-0.502596
O	2.028396	1.205640	1.609219
H	1.127873	0.836549	1.592563
H	2.434828	0.841452	0.797875

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	1.438397
B1	F2	1.418083
B1	F4	1.416416
B1	F3	1.412328
O5	H6	0.980089
H7	O18	0.962559
H8	O16	0.963956
H9	O20	0.961100
O10	H11	0.982721
O10	H14	0.962326
O12	H13	0.981066
O12	H15	0.962645
O16	H17	0.983260
O18	H19	0.970042
O20	H21	0.982189
O22	H24	0.982592
O22	H23	0.962498
O25	H26	0.963084
O25	H27	0.982503
O28	H29	0.973369
O28	H30	0.977803

Solvation input


CPCM Dielectric	-0.13006625Eh
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	-1010.14290655	Eh
Nuclear Repulsion	1064.25426945	Eh
Electronic Energy	-2074.39717599	Eh
One Electron Energy	-3537.25053255	Eh
Two Electron Energy	1462.85335656	Eh
Potential Energy	-2014.07247856	Eh
Kinetic Energy	1003.92957202	Eh
Virial Ratio	2.00618901

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.80918	-12.34802	0.46116
y	-8.00160	6.56363	-1.43797
z	3.27997	-3.85385	-0.57387
μ [Debye]			4.10621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14290655	Eh
Dispersion correction	-0.0131656	Eh
Final Single Point Energy	-1010.05442005	Eh
CPCM Dielectric	-0.13006625	Eh
Nuclear Repulsion	1064.25426945	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF36_orca
B	-1.191067	0.647150	-0.079574
F	-1.271927	2.062924	-0.081546
F	-2.498757	0.141895	-0.250849
F	-0.423346	0.276142	-1.210587
O	-0.584230	0.185935	1.140269
H	-1.110761	-0.483572	1.625140
H	2.144242	-1.908686	0.804040
H	0.346738	3.431129	0.377612
H	2.246423	-0.376223	-1.030660
O	1.959578	2.561885	-2.000660
H	1.734195	2.998055	-1.149368
O	-0.042304	-2.975843	-1.278624
H	0.491589	-2.752729	-0.486369
H	1.115497	2.232135	-2.324487
H	-0.109457	-2.139240	-1.750081
O	1.292950	3.591441	0.468129
H	1.607517	2.795016	0.951404
O	1.245455	-2.189813	1.003210
H	0.741744	-1.362547	1.056951
O	2.950909	0.260654	-0.883012
H	2.636598	1.072983	-1.336913
O	-1.856248	-1.918051	2.394449
H	-1.073274	-2.390288	2.695026
H	-2.101096	-2.366807	1.555310
O	-2.506727	-2.973826	-0.058208
H	-2.877513	-2.146344	-0.382742
H	-1.631942	-3.024640	-0.502596
O	2.028396	1.205640	1.609219
H	1.127873	0.836549	1.592563
H	2.434828	0.841452	0.797875

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	1.438397
B1	F2	1.418083
B1	F4	1.416416
B1	F3	1.412328
O5	H6	0.980089
H7	O18	0.962559
H8	O16	0.963956
H9	O20	0.961100
O10	H11	0.982721
O10	H14	0.962326
O12	H13	0.981066
O12	H15	0.962645
O16	H17	0.983260
O18	H19	0.970042
O20	H21	0.982189
O22	H24	0.982592
O22	H23	0.962498
O25	H26	0.963084
O25	H27	0.982503
O28	H29	0.973369
O28	H30	0.977803

Solvation input


CPCM Dielectric	-0.13006008Eh
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	-1010.14287557	Eh
Nuclear Repulsion	1064.25426945	Eh
Electronic Energy	-2074.39714502	Eh
One Electron Energy	-3537.25132819	Eh
Two Electron Energy	1462.85418318	Eh
Potential Energy	-2014.07268518	Eh
Kinetic Energy	1003.92980961	Eh
Virial Ratio	2.00618875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.80918	-12.34693	0.46225
y	-8.00160	6.56396	-1.43764
z	3.27997	-3.85386	-0.57388
μ [Debye]			4.10626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14287557	Eh
Dispersion correction	-0.0131656	Eh
Final Single Point Energy	-1010.05438907	Eh
CPCM Dielectric	-0.13006008	Eh
Nuclear Repulsion	1064.25426945	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497823
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 )
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