/9H2O/9Agua-BF3/acidity/water CONF139

Title:	/9H2O/9Agua-BF3/acidity/water CONF139_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497786
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF139_orca
B	-0.711123	-1.269943	-0.859082
F	-0.209673	-0.286481	-1.768643
F	-2.109708	-1.219918	-0.888279
F	-0.271091	-2.518378	-1.335038
O	-0.287130	-1.028699	0.498516
H	0.664825	-1.119113	0.604071
H	1.462783	1.384527	1.669423
H	-1.524978	2.535926	-1.092008
H	2.879839	-1.320100	-0.664614
O	-3.219730	1.998928	-1.173576
H	-3.317557	1.786531	-0.219972
O	2.634344	0.414306	-1.052453
H	2.548789	0.751484	-0.133714
H	-3.123493	1.137841	-1.592293
H	1.725833	0.337824	-1.367733
O	-0.574276	2.740908	-0.958658
H	-0.125305	2.012417	-1.400709
O	2.411063	1.185674	1.590955
H	2.505823	0.270998	1.923504
O	2.949423	-2.248261	-0.350329
H	2.088447	-2.627652	-0.559932
O	-0.476653	1.531720	1.540229
H	-0.457532	0.605449	1.220161
H	-0.465914	2.052306	0.708333
O	-3.289943	1.351725	1.502663
H	-2.329204	1.468369	1.638992
H	-3.399684	0.397555	1.439342
O	2.722545	-1.512330	2.314648
H	2.817629	-1.844310	1.396354
H	1.835811	-1.782259	2.573321

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	F2	1.430367
B1	O5	1.442581
B1	F3	1.399784
B1	F4	1.406681
O5	H6	0.962047
H7	O18	0.972078
H8	O16	0.981649
H9	O20	0.982395
O10	H11	0.981857
O10	H14	0.962318
O12	H13	0.982390
O12	H15	0.964699
O16	H17	0.963163
O18	H19	0.977855
O20	H21	0.963925
O22	H24	0.981415
O22	H23	0.980197
O25	H26	0.977349
O25	H27	0.962545
O28	H29	0.981079
O28	H30	0.962326

Solvation input


CPCM Dielectric	-0.13364627Eh
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	-1010.14802729	Eh
Nuclear Repulsion	1055.37976222	Eh
Electronic Energy	-2065.52778951	Eh
One Electron Energy	-3518.25891160	Eh
Two Electron Energy	1452.73112208	Eh
Potential Energy	-2014.06642708	Eh
Kinetic Energy	1003.91839979	Eh
Virial Ratio	2.00620531

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.92537	-7.83534	-0.90998
y	11.14961	-12.46944	-1.31983
z	11.06462	-10.54359	0.52103
μ [Debye]			4.28464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14802729	Eh
Dispersion correction	-0.01326962	Eh
Final Single Point Energy	-1010.05908016	Eh
CPCM Dielectric	-0.13364627	Eh
Nuclear Repulsion	1055.37976222	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF139_orca
B	-0.713201	-1.268171	-0.857646
F	-0.209588	-0.283563	-1.763764
F	-2.112240	-1.219914	-0.892405
F	-0.270507	-2.516687	-1.335666
O	-0.293597	-1.030827	0.501078
H	0.658510	-1.121396	0.607460
H	1.463991	1.373940	1.666273
H	-1.526032	2.537149	-1.090836
H	2.880964	-1.317596	-0.664585
O	-3.218587	1.997659	-1.171453
H	-3.318089	1.786444	-0.217815
O	2.634443	0.414654	-1.054009
H	2.551253	0.751853	-0.135005
H	-3.119129	1.136281	-1.589051
H	1.724939	0.338585	-1.365579
O	-0.574788	2.742902	-0.960699
H	-0.125243	2.016499	-1.404776
O	2.413764	1.183155	1.589686
H	2.511848	0.269020	1.922927
O	2.952226	-2.244101	-0.347014
H	2.096404	-2.629135	-0.563461
O	-0.478911	1.530801	1.534462
H	-0.459526	0.604608	1.213745
H	-0.468142	2.051592	0.702519
O	-3.289788	1.353416	1.505282
H	-2.328581	1.466839	1.639026
H	-3.401973	0.399352	1.441988
O	2.722260	-1.513182	2.318744
H	2.817424	-1.842259	1.399650
H	1.834061	-1.780857	2.574431

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	F2	1.429730
B1	O5	1.441711
B1	F3	1.400302
B1	F4	1.408287
O5	H6	0.962303
H7	O18	0.971768
H8	O16	0.981904
H9	O20	0.982009
O10	H11	0.981803
O10	H14	0.962420
O12	H13	0.982442
O12	H15	0.964396
O16	H17	0.962786
O18	H19	0.977912
O20	H21	0.963085
O22	H24	0.981564
O22	H23	0.980341
O25	H26	0.977073
O25	H27	0.962720
O28	H29	0.980858
O28	H30	0.962249

Solvation input


CPCM Dielectric	-0.13370923Eh
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	-1010.14803645	Eh
Nuclear Repulsion	1055.38529201	Eh
Electronic Energy	-2065.53332847	Eh
One Electron Energy	-3518.26050178	Eh
Two Electron Energy	1452.72717332	Eh
Potential Energy	-2014.06989548	Eh
Kinetic Energy	1003.92185902	Eh
Virial Ratio	2.00620185

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.93989	-7.84096	-0.90107
y	11.13163	-12.45642	-1.32479
z	11.05396	-10.54112	0.51284
μ [Debye]			4.27597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14803645	Eh
Dispersion correction	-0.01326949	Eh
Final Single Point Energy	-1010.05907908	Eh
CPCM Dielectric	-0.13370923	Eh
Nuclear Repulsion	1055.38529201	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF139_orca
B	-0.716905	-1.266939	-0.855353
F	-0.212331	-0.281430	-1.758328
F	-2.116536	-1.219529	-0.893509
F	-0.272750	-2.516303	-1.336081
O	-0.300320	-1.033905	0.503815
H	0.651877	-1.126241	0.609459
H	1.469584	1.368738	1.662167
H	-1.527600	2.539649	-1.093693
H	2.887766	-1.311854	-0.661220
O	-3.216158	1.996079	-1.167812
H	-3.316493	1.786010	-0.214047
O	2.636083	0.416616	-1.055704
H	2.552953	0.752106	-0.136038
H	-3.114994	1.134394	-1.584555
H	1.726026	0.339834	-1.365009
O	-0.576626	2.747291	-0.962891
H	-0.123563	2.024753	-1.409093
O	2.419047	1.176945	1.588065
H	2.510522	0.262351	1.922060
O	2.957768	-2.238894	-0.345600
H	2.102709	-2.623630	-0.562294
O	-0.482232	1.527797	1.525194
H	-0.464056	0.601664	1.203505
H	-0.470049	2.049403	0.693394
O	-3.290815	1.354285	1.509073
H	-2.328950	1.467122	1.638908
H	-3.402904	0.400129	1.445343
O	2.722285	-1.514766	2.322893
H	2.817328	-1.842889	1.403598
H	1.833504	-1.781706	2.577294

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	F2	1.428701
B1	O5	1.440550
B1	F3	1.400953
B1	F4	1.410420
O5	H6	0.962479
H7	O18	0.971471
H8	O16	0.982128
H9	O20	0.981794
O10	H11	0.981766
O10	H14	0.962502
O12	H13	0.982471
O12	H15	0.964245
O16	H17	0.962509
O18	H19	0.977958
O20	H21	0.962343
O22	H24	0.981892
O22	H23	0.980580
O25	H26	0.977125
O25	H27	0.962829
O28	H29	0.980715
O28	H30	0.962241

Solvation input


CPCM Dielectric	-0.13393035Eh
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	-1010.14799911	Eh
Nuclear Repulsion	1055.30344296	Eh
Electronic Energy	-2065.45144207	Eh
One Electron Energy	-3518.08430583	Eh
Two Electron Energy	1452.63286377	Eh
Potential Energy	-2014.07244600	Eh
Kinetic Energy	1003.92444689	Eh
Virial Ratio	2.00619922

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	6.97111	-7.86283	-0.89171
y	11.12591	-12.44511	-1.31920
z	11.03604	-10.52769	0.50836
μ [Debye]			4.24858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14799911	Eh
Dispersion correction	-0.01326768	Eh
Final Single Point Energy	-1010.05907264	Eh
CPCM Dielectric	-0.13393035	Eh
Nuclear Repulsion	1055.30344296	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF139_orca
B	-0.719894	-1.268334	-0.853896
F	-0.216072	-0.284024	-1.757532
F	-2.119727	-1.220366	-0.890379
F	-0.276287	-2.518979	-1.333703
O	-0.302246	-1.034873	0.504560
H	0.649819	-1.129333	0.608981
H	1.468021	1.357842	1.664569
H	-1.528089	2.546353	-1.093226
H	2.889328	-1.307492	-0.662672
O	-3.212858	1.996303	-1.165862
H	-3.313779	1.785944	-0.212167
O	2.638537	0.419068	-1.056692
H	2.556351	0.754065	-0.136624
H	-3.112292	1.134686	-1.582797
H	1.727941	0.343142	-1.365129
O	-0.575974	2.752481	-0.967032
H	-0.125644	2.027669	-1.412268
O	2.418520	1.173895	1.585463
H	2.519293	0.260701	1.921949
O	2.961600	-2.233140	-0.342946
H	2.108320	-2.622088	-0.560935
O	-0.486016	1.526968	1.518577
H	-0.463589	0.600006	1.198727
H	-0.473099	2.047953	0.686133
O	-3.291339	1.354601	1.510131
H	-2.329014	1.465601	1.640850
H	-3.405160	0.400635	1.447418
O	2.719164	-1.514864	2.325614
H	2.817991	-1.843203	1.406775
H	1.830373	-1.784111	2.577689

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	F2	1.428027
B1	O5	1.440256
B1	F3	1.401130
B1	F4	1.411069
O5	H6	0.962421
H7	O18	0.971361
H8	O16	0.982312
H9	O20	0.981974
O10	H11	0.981820
O10	H14	0.962462
O12	H13	0.982600
O12	H15	0.964408
O16	H17	0.962489
O18	H19	0.978418
O20	H21	0.962749
O22	H24	0.982118
O22	H23	0.980849
O25	H26	0.977485
O25	H27	0.962777
O28	H29	0.980734
O28	H30	0.962281

Solvation input


CPCM Dielectric	-0.13383150Eh
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	-1010.14804143	Eh
Nuclear Repulsion	1055.19669805	Eh
Electronic Energy	-2065.34473948	Eh
One Electron Energy	-3517.88843769	Eh
Two Electron Energy	1452.54369820	Eh
Potential Energy	-2014.07110315	Eh
Kinetic Energy	1003.92306172	Eh
Virial Ratio	2.00620065

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.00702	-7.87911	-0.87209
y	11.13077	-12.46164	-1.33087
z	11.02396	-10.51001	0.51395
μ [Debye]			4.25012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14804143	Eh
Dispersion correction	-0.01326244	Eh
Final Single Point Energy	-1010.05915257	Eh
CPCM Dielectric	-0.1338315	Eh
Nuclear Repulsion	1055.19669805	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF139_orca
B	-0.721039	-1.269983	-0.852941
F	-0.216809	-0.284702	-1.754887
F	-2.120873	-1.222577	-0.890147
F	-0.276640	-2.519890	-1.333419
O	-0.303950	-1.037919	0.506214
H	0.647962	-1.133224	0.611248
H	1.469314	1.357713	1.659742
H	-1.528674	2.546295	-1.095262
H	2.889746	-1.304582	-0.661789
O	-3.212731	1.996365	-1.164536
H	-3.313427	1.786987	-0.210476
O	2.639362	0.421002	-1.057218
H	2.559492	0.754921	-0.136257
H	-3.109430	1.134426	-1.580100
H	1.728034	0.344942	-1.363733
O	-0.577301	2.755053	-0.967674
H	-0.124677	2.034215	-1.417456
O	2.419633	1.171080	1.585902
H	2.516966	0.257056	1.921710
O	2.963112	-2.230046	-0.341041
H	2.111483	-2.621346	-0.562943
O	-0.486601	1.525168	1.516036
H	-0.465633	0.598445	1.195019
H	-0.473931	2.047948	0.684709
O	-3.290455	1.355762	1.512021
H	-2.327066	1.464731	1.638880
H	-3.406757	0.402102	1.449598
O	2.718761	-1.516944	2.327439
H	2.817707	-1.842169	1.407404
H	1.828600	-1.783714	2.577544

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	F2	1.427772
B1	O5	1.440527
B1	F3	1.401131
B1	F4	1.410892
O5	H6	0.962420
H7	O18	0.971283
H8	O16	0.982328
H9	O20	0.982215
O10	H11	0.981942
O10	H14	0.962447
O12	H13	0.982879
O12	H15	0.964497
O16	H17	0.962694
O18	H19	0.978612
O20	H21	0.963135
O22	H24	0.982122
O22	H23	0.980973
O25	H26	0.977796
O25	H27	0.962751
O28	H29	0.980829
O28	H30	0.962344

Solvation input


CPCM Dielectric	-0.13389251Eh
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	-1010.14803293	Eh
Nuclear Repulsion	1055.08572200	Eh
Electronic Energy	-2065.23375493	Eh
One Electron Energy	-3517.66293193	Eh
Two Electron Energy	1452.42917700	Eh
Potential Energy	-2014.06816989	Eh
Kinetic Energy	1003.92013696	Eh
Virial Ratio	2.00620358

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.01517	-7.88359	-0.86842
y	11.14689	-12.47144	-1.32455
z	11.00353	-10.50700	0.49653
μ [Debye]			4.21902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14803293	Eh
Dispersion correction	-0.01325896	Eh
Final Single Point Energy	-1010.05916715	Eh
CPCM Dielectric	-0.13389251	Eh
Nuclear Repulsion	1055.085722	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF139_orca
B	-0.721039	-1.269983	-0.852941
F	-0.216809	-0.284702	-1.754887
F	-2.120873	-1.222577	-0.890147
F	-0.276640	-2.519890	-1.333419
O	-0.303950	-1.037919	0.506214
H	0.647962	-1.133224	0.611248
H	1.469314	1.357713	1.659742
H	-1.528674	2.546295	-1.095262
H	2.889746	-1.304582	-0.661789
O	-3.212731	1.996365	-1.164536
H	-3.313427	1.786987	-0.210476
O	2.639362	0.421002	-1.057218
H	2.559492	0.754921	-0.136257
H	-3.109430	1.134426	-1.580100
H	1.728034	0.344942	-1.363733
O	-0.577301	2.755053	-0.967674
H	-0.124677	2.034215	-1.417456
O	2.419633	1.171080	1.585902
H	2.516966	0.257056	1.921710
O	2.963112	-2.230046	-0.341041
H	2.111483	-2.621346	-0.562943
O	-0.486601	1.525168	1.516036
H	-0.465633	0.598445	1.195019
H	-0.473931	2.047948	0.684709
O	-3.290455	1.355762	1.512021
H	-2.327066	1.464731	1.638880
H	-3.406757	0.402102	1.449598
O	2.718761	-1.516944	2.327439
H	2.817707	-1.842169	1.407404
H	1.828600	-1.783714	2.577544

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	F2	1.427772
B1	O5	1.440527
B1	F3	1.401131
B1	F4	1.410892
O5	H6	0.962420
H7	O18	0.971283
H8	O16	0.982328
H9	O20	0.982215
O10	H11	0.981942
O10	H14	0.962447
O12	H13	0.982879
O12	H15	0.964497
O16	H17	0.962694
O18	H19	0.978612
O20	H21	0.963135
O22	H24	0.982122
O22	H23	0.980973
O25	H26	0.977796
O25	H27	0.962751
O28	H29	0.980829
O28	H30	0.962344

Solvation input


CPCM Dielectric	-0.13389276Eh
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	-1010.14804765	Eh
Nuclear Repulsion	1055.08572200	Eh
Electronic Energy	-2065.23376965	Eh
One Electron Energy	-3517.66378526	Eh
Two Electron Energy	1452.43001561	Eh
Potential Energy	-2014.06917138	Eh
Kinetic Energy	1003.92112373	Eh
Virial Ratio	2.00620260

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.01517	-7.88353	-0.86836
y	11.14689	-12.47144	-1.32455
z	11.00353	-10.50696	0.49657
μ [Debye]			4.21896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14804765	Eh
Dispersion correction	-0.01325896	Eh
Final Single Point Energy	-1010.05918187	Eh
CPCM Dielectric	-0.13389276	Eh
Nuclear Repulsion	1055.085722	Eh

Report data

This HTML file

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

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