/9H2O/9Agua-BF3/acidity/water CONF48

Title:	/9H2O/9Agua-BF3/acidity/water CONF48_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497833
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 CONF48_orca
B	-0.944271	-1.155828	0.363749
F	-0.078414	-1.967367	-0.447280
F	-2.243869	-1.645864	0.195781
F	-0.539831	-1.332152	1.700460
O	-0.906793	0.227183	-0.036644
H	-0.141559	0.723792	0.325855
H	2.789994	-0.532195	0.752670
H	-2.708027	2.694084	0.802803
H	-0.115420	-1.957760	-2.474284
O	-0.782523	2.022934	3.194564
H	-1.545342	2.006182	2.575975
O	1.946767	1.765170	-1.748199
H	1.097642	1.521310	-2.177554
H	-0.711043	1.112152	3.496917
H	1.682313	2.035715	-0.859248
O	-2.746518	1.850541	1.263201
H	-2.178659	1.257394	0.731146
O	2.723538	-0.328264	1.711302
H	2.034959	-0.920841	2.029544
O	-0.197666	-1.768935	-3.418803
H	-1.115377	-1.983076	-3.618789
O	2.682814	-0.783748	-0.995930
H	2.459644	0.121869	-1.302533
H	1.834286	-1.239092	-0.983745
O	-0.502432	0.966881	-2.723868
H	-0.348467	0.084190	-3.106635
H	-0.781953	0.757735	-1.813876
O	1.065978	1.813819	1.140397
H	1.685369	1.111033	1.425518
H	0.475938	1.969543	1.907199

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	1.440291
B1	F4	1.407643
B1	F3	1.399037
B1	F2	1.437384
O5	H6	0.981636
H7	O18	0.982334
H8	O16	0.961776
H9	O20	0.966714
O10	H14	0.962315
O10	H11	0.982255
O12	H15	0.966108
O12	H13	0.982256
O16	H17	0.978453
O18	H19	0.962583
O20	H21	0.963351
O22	H23	0.981811
O22	H24	0.963061
O25	H27	0.974659
O25	H26	0.974351
O28	H29	0.979208
O28	H30	0.979991

Solvation input


CPCM Dielectric	-0.12856244Eh
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	-1010.14726211	Eh
Nuclear Repulsion	1067.21672261	Eh
Electronic Energy	-2077.36398472	Eh
One Electron Energy	-3543.48470959	Eh
Two Electron Energy	1466.12072487	Eh
Potential Energy	-2014.08143820	Eh
Kinetic Energy	1003.93417609	Eh
Virial Ratio	2.00618874

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.97244	-9.27786	-1.30541
y	14.05583	-14.26258	-0.20675
z	-3.97140	4.11115	0.13976
μ [Debye]			3.37819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14726211	Eh
Dispersion correction	-0.01320012	Eh
Final Single Point Energy	-1010.05542094	Eh
CPCM Dielectric	-0.12856244	Eh
Nuclear Repulsion	1067.21672261	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF48_orca
B	-0.943872	-1.156955	0.363217
F	-0.081058	-1.968682	-0.450975
F	-2.244392	-1.645377	0.198279
F	-0.536385	-1.335696	1.698938
O	-0.907647	0.226499	-0.035754
H	-0.141401	0.722387	0.325256
H	2.787851	-0.536896	0.753110
H	-2.708555	2.695036	0.803283
H	-0.113129	-1.958618	-2.476691
O	-0.782581	2.025123	3.193004
H	-1.546221	2.007388	2.576823
O	1.945498	1.766204	-1.748290
H	1.097396	1.520024	-2.178239
H	-0.711885	1.115083	3.498827
H	1.680352	2.034425	-0.858567
O	-2.745802	1.851552	1.264719
H	-2.177118	1.258557	0.733179
O	2.724037	-0.328428	1.711365
H	2.034564	-0.918274	2.032758
O	-0.196366	-1.766462	-3.419359
H	-1.112310	-1.984381	-3.619291
O	2.683643	-0.783632	-0.996489
H	2.459889	0.122822	-1.302323
H	1.835032	-1.240225	-0.981567
O	-0.505136	0.968276	-2.723599
H	-0.348434	0.086626	-3.107966
H	-0.782799	0.756867	-1.813183
O	1.066356	1.812816	1.138626
H	1.685423	1.110396	1.425494
H	0.476145	1.969950	1.905109

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	1.440290
B1	F4	1.407887
B1	F3	1.398969
B1	F2	1.437448
O5	H6	0.981512
H7	O18	0.982743
H8	O16	0.962172
H9	O20	0.965648
O10	H14	0.962652
O10	H11	0.981397
O12	H15	0.966360
O12	H13	0.982211
O16	H17	0.978560
O18	H19	0.962593
O20	H21	0.962504
O22	H23	0.982476
O22	H24	0.963764
O25	H27	0.975012
O25	H26	0.974474
O28	H29	0.979250
O28	H30	0.980070

Solvation input


CPCM Dielectric	-0.12864396Eh
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	-1010.14721838	Eh
Nuclear Repulsion	1067.12805470	Eh
Electronic Energy	-2077.27527308	Eh
One Electron Energy	-3543.30937303	Eh
Two Electron Energy	1466.03409994	Eh
Potential Energy	-2014.07945177	Eh
Kinetic Energy	1003.93223339	Eh
Virial Ratio	2.00619064

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.97280	-9.27505	-1.30225
y	14.05969	-14.27560	-0.21591
z	-3.95932	4.10795	0.14863
μ [Debye]			3.37645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14721838	Eh
Dispersion correction	-0.01319719	Eh
Final Single Point Energy	-1010.055372	Eh
CPCM Dielectric	-0.12864396	Eh
Nuclear Repulsion	1067.1280547	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF48_orca
B	-0.942474	-1.158193	0.362243
F	-0.077569	-1.968743	-0.451039
F	-2.242308	-1.647909	0.196051
F	-0.535899	-1.336964	1.698510
O	-0.907995	0.225382	-0.036404
H	-0.142466	0.721778	0.325216
H	2.789101	-0.532534	0.755018
H	-2.707283	2.695989	0.805238
H	-0.111323	-1.956542	-2.478688
O	-0.782570	2.027925	3.194402
H	-1.544421	2.011920	2.576795
O	1.943806	1.763755	-1.748126
H	1.094661	1.522045	-2.178231
H	-0.711982	1.116867	3.497699
H	1.679930	2.034578	-0.858586
O	-2.744464	1.852302	1.266842
H	-2.176441	1.258855	0.734898
O	2.722349	-0.329345	1.714612
H	2.032344	-0.921678	2.030093
O	-0.192891	-1.768566	-3.421608
H	-1.109494	-1.982281	-3.620390
O	2.681819	-0.785227	-0.993464
H	2.459376	0.121017	-1.302338
H	1.833279	-1.242893	-0.980079
O	-0.507211	0.968227	-2.724167
H	-0.351679	0.086021	-3.107781
H	-0.785647	0.758221	-1.813363
O	1.066209	1.812499	1.137525
H	1.685549	1.110091	1.424175
H	0.476806	1.969805	1.904642

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	1.440274
B1	F4	1.408145
B1	F3	1.398932
B1	F2	1.437526
O5	H6	0.981434
H7	O18	0.983139
H8	O16	0.962428
H9	O20	0.964928
O10	H14	0.962808
O10	H11	0.980873
O12	H15	0.966570
O12	H13	0.982070
O16	H17	0.978669
O18	H19	0.962545
O20	H21	0.961951
O22	H23	0.982936
O22	H24	0.964187
O25	H27	0.975291
O25	H26	0.974493
O28	H29	0.979350
O28	H30	0.980107

Solvation input


CPCM Dielectric	-0.12855997Eh
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	-1010.14728073	Eh
Nuclear Repulsion	1067.09283835	Eh
Electronic Energy	-2077.24011908	Eh
One Electron Energy	-3543.23318975	Eh
Two Electron Energy	1465.99307067	Eh
Potential Energy	-2014.07814842	Eh
Kinetic Energy	1003.93086769	Eh
Virial Ratio	2.00619207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.95756	-9.26220	-1.30463
y	14.08218	-14.27935	-0.19717
z	-3.95879	4.09639	0.13759
μ [Debye]			3.37195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14728073	Eh
Dispersion correction	-0.01319718	Eh
Final Single Point Energy	-1010.05542633	Eh
CPCM Dielectric	-0.12855997	Eh
Nuclear Repulsion	1067.09283835	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF48_orca
B	-0.942494	-1.158694	0.362086
F	-0.077545	-1.969256	-0.451128
F	-2.242251	-1.648718	0.196132
F	-0.535219	-1.337086	1.698194
O	-0.907695	0.224839	-0.036592
H	-0.141912	0.721090	0.324755
H	2.787190	-0.536243	0.755014
H	-2.706115	2.696385	0.805842
H	-0.108761	-1.957127	-2.480366
O	-0.781801	2.029505	3.194254
H	-1.544533	2.011823	2.577236
O	1.943033	1.764025	-1.747721
H	1.094660	1.519849	-2.177929
H	-0.710363	1.119168	3.499050
H	1.678311	2.033400	-0.858106
O	-2.744387	1.852599	1.266797
H	-2.176548	1.258972	0.734960
O	2.722255	-0.329091	1.713715
H	2.032860	-0.920236	2.032963
O	-0.191869	-1.765987	-3.422984
H	-1.107858	-1.983553	-3.622235
O	2.681406	-0.785221	-0.993702
H	2.458211	0.121310	-1.300397
H	1.833300	-1.243020	-0.980046
O	-0.508872	0.969076	-2.723663
H	-0.352873	0.087537	-3.108370
H	-0.787104	0.757737	-1.813280
O	1.066416	1.812612	1.137070
H	1.684891	1.109766	1.424444
H	0.476793	1.970939	1.903699

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	1.440250
B1	F4	1.408148
B1	F3	1.398940
B1	F2	1.437520
O5	H6	0.981458
H7	O18	0.982973
H8	O16	0.962247
H9	O20	0.965386
O10	H14	0.962662
O10	H11	0.981216
O12	H15	0.966465
O12	H13	0.982058
O16	H17	0.978614
O18	H19	0.962620
O20	H21	0.962326
O22	H23	0.982688
O22	H24	0.963873
O25	H27	0.975128
O25	H26	0.974395
O28	H29	0.979330
O28	H30	0.980022

Solvation input


CPCM Dielectric	-0.12863893Eh
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	-1010.14725736	Eh
Nuclear Repulsion	1067.08591519	Eh
Electronic Energy	-2077.23317255	Eh
One Electron Energy	-3543.22227480	Eh
Two Electron Energy	1465.98910225	Eh
Potential Energy	-2014.07837000	Eh
Kinetic Energy	1003.93111263	Eh
Virial Ratio	2.00619180

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.95644	-9.26116	-1.30471
y	14.07798	-14.28716	-0.20918
z	-3.95327	4.09722	0.14395
μ [Debye]			3.37855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14725736	Eh
Dispersion correction	-0.01319705	Eh
Final Single Point Energy	-1010.05540968	Eh
CPCM Dielectric	-0.12863893	Eh
Nuclear Repulsion	1067.08591519	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF48_orca
B	-0.942296	-1.160090	0.361526
F	-0.080407	-1.970333	-0.455202
F	-2.242702	-1.649387	0.198848
F	-0.531215	-1.340289	1.696315
O	-0.908304	0.223900	-0.035562
H	-0.141179	0.719500	0.323782
H	2.786671	-0.536033	0.756424
H	-2.707701	2.696176	0.805283
H	-0.104813	-1.956219	-2.483341
O	-0.779447	2.032433	3.194007
H	-1.543403	2.015215	2.578158
O	1.940616	1.762554	-1.747494
H	1.091457	1.520224	-2.177165
H	-0.710060	1.122715	3.500887
H	1.677075	2.031179	-0.857336
O	-2.742965	1.853603	1.268507
H	-2.175632	1.259796	0.736587
O	2.721660	-0.330128	1.715348
H	2.029833	-0.919338	2.033049
O	-0.188378	-1.764558	-3.426050
H	-1.104502	-1.982494	-3.625290
O	2.680962	-0.785381	-0.992249
H	2.455547	0.119614	-1.301263
H	1.833834	-1.244570	-0.976141
O	-0.513538	0.969270	-2.724057
H	-0.351705	0.088682	-3.108480
H	-0.788267	0.756539	-1.813008
O	1.066804	1.811784	1.136057
H	1.685538	1.109831	1.425077
H	0.477666	1.972212	1.902473

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	1.440230
B1	F4	1.408233
B1	F3	1.398904
B1	F2	1.437495
O5	H6	0.981442
H7	O18	0.982934
H8	O16	0.962159
H9	O20	0.965618
O10	H14	0.962589
O10	H11	0.981425
O12	H15	0.966434
O12	H13	0.982045
O16	H17	0.978475
O18	H19	0.962667
O20	H21	0.962536
O22	H23	0.982506
O22	H24	0.963711
O25	H27	0.975059
O25	H26	0.974375
O28	H29	0.979338
O28	H30	0.979905

Solvation input


CPCM Dielectric	-0.12864765Eh
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	-1010.14728794	Eh
Nuclear Repulsion	1067.01760839	Eh
Electronic Energy	-2077.16489633	Eh
One Electron Energy	-3543.08148569	Eh
Two Electron Energy	1465.91658936	Eh
Potential Energy	-2014.07904361	Eh
Kinetic Energy	1003.93175568	Eh
Virial Ratio	2.00619119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.95593	-9.25905	-1.30313
y	14.09325	-14.29741	-0.20416
z	-3.94512	4.09123	0.14611
μ [Debye]			3.37320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14728794	Eh
Dispersion correction	-0.01319586	Eh
Final Single Point Energy	-1010.0554291	Eh
CPCM Dielectric	-0.12864765	Eh
Nuclear Repulsion	1067.01760839	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF48_orca
B	-0.942296	-1.160090	0.361526
F	-0.080407	-1.970333	-0.455202
F	-2.242702	-1.649387	0.198848
F	-0.531215	-1.340289	1.696315
O	-0.908304	0.223900	-0.035562
H	-0.141179	0.719500	0.323782
H	2.786671	-0.536033	0.756424
H	-2.707701	2.696176	0.805283
H	-0.104813	-1.956219	-2.483341
O	-0.779447	2.032433	3.194007
H	-1.543403	2.015215	2.578158
O	1.940616	1.762554	-1.747494
H	1.091457	1.520224	-2.177165
H	-0.710060	1.122715	3.500887
H	1.677075	2.031179	-0.857336
O	-2.742965	1.853603	1.268507
H	-2.175632	1.259796	0.736587
O	2.721660	-0.330128	1.715348
H	2.029833	-0.919338	2.033049
O	-0.188378	-1.764558	-3.426050
H	-1.104502	-1.982494	-3.625290
O	2.680962	-0.785381	-0.992249
H	2.455547	0.119614	-1.301263
H	1.833834	-1.244570	-0.976141
O	-0.513538	0.969270	-2.724057
H	-0.351705	0.088682	-3.108480
H	-0.788267	0.756539	-1.813008
O	1.066804	1.811784	1.136057
H	1.685538	1.109831	1.425077
H	0.477666	1.972212	1.902473

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	1.440230
B1	F4	1.408233
B1	F3	1.398904
B1	F2	1.437495
O5	H6	0.981442
H7	O18	0.982934
H8	O16	0.962159
H9	O20	0.965618
O10	H14	0.962589
O10	H11	0.981425
O12	H15	0.966434
O12	H13	0.982045
O16	H17	0.978475
O18	H19	0.962667
O20	H21	0.962536
O22	H23	0.982506
O22	H24	0.963711
O25	H27	0.975059
O25	H26	0.974375
O28	H29	0.979338
O28	H30	0.979905

Solvation input


CPCM Dielectric	-0.12864948Eh
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	-1010.14727669	Eh
Nuclear Repulsion	1067.01760839	Eh
Electronic Energy	-2077.16488508	Eh
One Electron Energy	-3543.08121225	Eh
Two Electron Energy	1465.91632717	Eh
Potential Energy	-2014.07869436	Eh
Kinetic Energy	1003.93141768	Eh
Virial Ratio	2.00619152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.95593	-9.25928	-1.30335
y	14.09325	-14.29732	-0.20407
z	-3.94512	4.09136	0.14624
μ [Debye]			3.37376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14727669	Eh
Dispersion correction	-0.01319586	Eh
Final Single Point Energy	-1010.05541786	Eh
CPCM Dielectric	-0.12864948	Eh
Nuclear Repulsion	1067.01760839	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