/21H2O/21-agua-BF3/acidity/gas CONF2

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF2_orca
B	-2.750235	-1.490537	-0.071518
F	-1.698233	-0.640826	0.296157
F	-2.516627	-2.780875	0.423410
F	-3.942726	-1.004360	0.491450
O	-2.821146	-1.481554	-1.536800
H	-3.549449	-2.025202	-1.845082
H	-1.843156	1.926563	-0.990814
H	2.334064	-2.455463	-1.700260
H	3.813451	-2.606295	0.519631
O	0.607513	3.913539	-1.342542
H	1.166420	3.914349	-0.551643
O	-0.595985	-1.992269	-3.539329
H	0.173939	-2.252288	-3.002684
H	-0.261278	3.637658	-1.009653
H	-1.311318	-1.929622	-2.893309
O	1.367723	-2.366044	-1.609402
H	1.251617	-1.427452	-1.322653
O	-1.651906	2.510307	-0.236784
H	-2.486447	2.492394	0.295266
O	3.607278	-2.925224	1.409365
H	2.680109	-3.187724	1.375637
O	4.095876	-2.032715	-1.446855
H	4.821015	-2.441180	-1.920736
H	4.148557	-1.058022	-1.644702
O	-2.585246	1.030633	-2.461073
H	-3.464312	1.406269	-2.534660
H	-2.709560	0.103700	-2.150796
O	4.207628	0.576596	-1.889382
H	3.447473	0.928720	-2.376028
H	4.053190	0.879164	-0.972180
O	3.257570	-0.602741	2.958676
H	3.426233	0.052879	2.261087
H	3.499550	-1.449969	2.539832
O	-3.825251	2.072854	1.287662
H	-3.422760	2.047448	2.188416
H	-3.983618	1.147784	1.073225
O	-0.069508	1.945741	1.933935
H	-0.625498	1.988741	1.126328
H	0.165445	1.000025	2.082576
O	0.582453	-2.985259	0.930238
H	0.808182	-2.866053	-0.015825
H	-0.353885	-3.206374	0.940214
O	1.032208	0.094332	-0.691749
H	0.119496	0.095701	-0.382509
H	1.120722	0.736986	-1.457304
O	1.498263	1.679728	-2.665235
H	0.862531	1.385555	-3.365617
H	1.208476	2.559625	-2.335612
O	-2.447281	1.884886	3.615052
H	-1.586076	2.102369	3.228216
H	-2.367606	0.928077	3.797384
O	3.250263	1.063119	0.655222
H	2.424174	0.644660	0.340128
H	2.981046	1.977623	0.863891
O	0.600198	-0.629220	2.548636
H	1.541609	-0.624740	2.854776
H	0.557230	-1.356589	1.899695
O	1.947979	3.429658	1.218203
H	1.179405	2.895584	1.568292
H	2.176445	4.059610	1.902999
O	-1.913387	-0.856565	3.791930
H	-2.391576	-1.242926	3.054656
H	-0.985966	-0.828711	3.491934
O	-0.368521	0.675827	-4.295780
H	-0.361907	-0.291264	-4.135427
H	-1.179796	0.965489	-3.856142

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	1.401606
B1	F4	1.405466
B1	F2	1.401393
B1	O5	1.467024
O5	H6	0.959696
H7	O18	0.972571
H8	O16	0.974713
H9	O20	0.967393
O10	H11	0.968452
O10	H14	0.970424
O12	H13	0.973848
O12	H15	0.965903
O16	H17	0.988261
O18	H19	0.989877
O20	H21	0.964202
O22	H24	0.995964
O22	H23	0.957723
O25	H26	0.958788
O25	H27	0.985358
O28	H30	0.978089
O28	H29	0.968840
O31	H33	0.975592
O31	H32	0.972067
O34	H35	0.986916
O34	H36	0.962714
O37	H38	0.981429
O37	H39	0.985736
O40	H41	0.979897
O40	H42	0.962144
O43	H45	1.003451
O43	H44	0.963678
O46	H48	0.983284
O46	H47	0.990569
O49	H51	0.977280
O49	H50	0.968821
O52	H54	0.975878
O52	H53	0.978169
O55	H57	0.975723
O55	H56	0.989948
O58	H60	0.958114
O58	H59	0.999251
O61	H63	0.975132
O61	H62	0.959954
O64	H66	0.967136
O64	H65	0.980317

Total SCF energy

	Value	Units
Total Energy	-1925.52698466	Eh
Nuclear Repulsion	3409.36940741	Eh
Electronic Energy	-5334.89639206	Eh
One Electron Energy	-9492.29498478	Eh
Two Electron Energy	4157.39859271	Eh
Potential Energy	-3839.23624006	Eh
Kinetic Energy	1913.70925540	Eh
Virial Ratio	2.00617530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	26.67948	-26.63536	0.04412
y	14.29946	-14.43531	-0.13586
z	-3.74433	2.29511	-1.44922
μ [Debye]			3.70147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52698466	Eh
Dispersion correction	-0.03527368	Eh
Final Single Point Energy	-1925.32205649	Eh
Nuclear Repulsion	3409.36940741	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF2_orca
B	-2.749734	-1.490675	-0.071287
F	-1.697658	-0.640688	0.296092
F	-2.515742	-2.781133	0.423204
F	-3.942024	-1.004967	0.492476
O	-2.821441	-1.481313	-1.536364
H	-3.550214	-2.024521	-1.844336
H	-1.843555	1.926391	-0.990259
H	2.334172	-2.454566	-1.701470
H	3.813105	-2.606266	0.519559
O	0.607661	3.913590	-1.342420
H	1.166795	3.914030	-0.551641
O	-0.596135	-1.992733	-3.539576
H	0.173982	-2.251112	-3.002485
H	-0.261278	3.638578	-1.009216
H	-1.311313	-1.928831	-2.893522
O	1.367833	-2.367461	-1.609217
H	1.249739	-1.428685	-1.323460
O	-1.651844	2.510902	-0.237094
H	-2.485622	2.492523	0.296307
O	3.607580	-2.925267	1.409334
H	2.680092	-3.186932	1.376466
O	4.095830	-2.032878	-1.446468
H	4.820973	-2.441333	-1.920333
H	4.148277	-1.058214	-1.644840
O	-2.585108	1.031008	-2.461321
H	-3.464114	1.406649	-2.535198
H	-2.709666	0.104331	-2.150882
O	4.207391	0.576143	-1.889548
H	3.447340	0.928330	-2.376318
H	4.053397	0.879393	-0.972548
O	3.257589	-0.602352	2.958658
H	3.426443	0.052610	2.260551
H	3.498215	-1.450144	2.540229
O	-3.824934	2.072535	1.287496
H	-3.423014	2.045824	2.188426
H	-3.983370	1.147703	1.072028
O	-0.069342	1.945444	1.934157
H	-0.626141	1.988810	1.127041
H	0.166108	0.999741	2.082076
O	0.584758	-2.987387	0.930255
H	0.806112	-2.862327	-0.016113
H	-0.352344	-3.205343	0.943055
O	1.033105	0.093458	-0.691823
H	0.120579	0.095023	-0.382021
H	1.121382	0.735922	-1.457515
O	1.498676	1.679861	-2.664678
H	0.864834	1.384869	-3.366493
H	1.207787	2.559884	-2.336371
O	-2.447449	1.885165	3.615172
H	-1.586516	2.102585	3.227868
H	-2.367779	0.928427	3.797442
O	3.250284	1.063328	0.655020
H	2.423899	0.645076	0.340343
H	2.981338	1.977746	0.864294
O	0.600012	-0.629801	2.548725
H	1.541516	-0.625161	2.854606
H	0.557148	-1.356947	1.899493
O	1.948008	3.429747	1.218570
H	1.178161	2.896909	1.567913
H	2.176294	4.059987	1.903153
O	-1.913990	-0.856782	3.791578
H	-2.392037	-1.243921	3.054589
H	-0.986554	-0.828878	3.491775
O	-0.367909	0.676146	-4.294256
H	-0.363859	-0.291637	-4.137437
H	-1.180669	0.965714	-3.857394

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	1.401626
B1	F4	1.405452
B1	F2	1.401538
B1	O5	1.466861
O5	H6	0.959704
H7	O18	0.972452
H8	O16	0.974633
H9	O20	0.967317
O10	H11	0.968485
O10	H14	0.970418
O12	H13	0.973810
O12	H15	0.965893
O16	H17	0.988384
O18	H19	0.989970
O20	H21	0.964252
O22	H24	0.996028
O22	H23	0.957714
O25	H26	0.958757
O25	H27	0.985199
O28	H30	0.978041
O28	H29	0.968844
O31	H33	0.975569
O31	H32	0.972029
O34	H35	0.986878
O34	H36	0.962727
O37	H38	0.981500
O37	H39	0.985734
O40	H41	0.979923
O40	H42	0.962200
O43	H45	1.003413
O43	H44	0.963682
O46	H48	0.983281
O46	H47	0.990616
O49	H51	0.977199
O49	H50	0.968753
O52	H54	0.975852
O52	H53	0.978197
O55	H57	0.975746
O55	H56	0.989957
O58	H60	0.958108
O58	H59	0.999310
O61	H63	0.975089
O61	H62	0.959978
O64	H66	0.967097
O64	H65	0.980414

Total SCF energy

	Value	Units
Total Energy	-1925.52698183	Eh
Nuclear Repulsion	3409.32028900	Eh
Electronic Energy	-5334.84727083	Eh
One Electron Energy	-9492.19072737	Eh
Two Electron Energy	4157.34345654	Eh
Potential Energy	-3839.23660267	Eh
Kinetic Energy	1913.70962084	Eh
Virial Ratio	2.00617511

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	26.66299	-26.62959	0.03339
y	14.31121	-14.43592	-0.12471
z	-3.75204	2.29628	-1.45576
μ [Debye]			3.71477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52698183	Eh
Dispersion correction	-0.03527273	Eh
Final Single Point Energy	-1925.32206012	Eh
Nuclear Repulsion	3409.320289	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF2_orca
B	-2.749734	-1.490675	-0.071287
F	-1.697658	-0.640688	0.296092
F	-2.515742	-2.781133	0.423204
F	-3.942024	-1.004967	0.492476
O	-2.821441	-1.481313	-1.536364
H	-3.550214	-2.024521	-1.844336
H	-1.843555	1.926391	-0.990259
H	2.334172	-2.454566	-1.701470
H	3.813105	-2.606266	0.519559
O	0.607661	3.913590	-1.342420
H	1.166795	3.914030	-0.551641
O	-0.596135	-1.992733	-3.539576
H	0.173982	-2.251112	-3.002485
H	-0.261278	3.638578	-1.009216
H	-1.311313	-1.928831	-2.893522
O	1.367833	-2.367461	-1.609217
H	1.249739	-1.428685	-1.323460
O	-1.651844	2.510902	-0.237094
H	-2.485622	2.492523	0.296307
O	3.607580	-2.925267	1.409334
H	2.680092	-3.186932	1.376466
O	4.095830	-2.032878	-1.446468
H	4.820973	-2.441333	-1.920333
H	4.148277	-1.058214	-1.644840
O	-2.585108	1.031008	-2.461321
H	-3.464114	1.406649	-2.535198
H	-2.709666	0.104331	-2.150882
O	4.207391	0.576143	-1.889548
H	3.447340	0.928330	-2.376318
H	4.053397	0.879393	-0.972548
O	3.257589	-0.602352	2.958658
H	3.426443	0.052610	2.260551
H	3.498215	-1.450144	2.540229
O	-3.824934	2.072535	1.287496
H	-3.423014	2.045824	2.188426
H	-3.983370	1.147703	1.072028
O	-0.069342	1.945444	1.934157
H	-0.626141	1.988810	1.127041
H	0.166108	0.999741	2.082076
O	0.584758	-2.987387	0.930255
H	0.806112	-2.862327	-0.016113
H	-0.352344	-3.205343	0.943055
O	1.033105	0.093458	-0.691823
H	0.120579	0.095023	-0.382021
H	1.121382	0.735922	-1.457515
O	1.498676	1.679861	-2.664678
H	0.864834	1.384869	-3.366493
H	1.207787	2.559884	-2.336371
O	-2.447449	1.885165	3.615172
H	-1.586516	2.102585	3.227868
H	-2.367779	0.928427	3.797442
O	3.250284	1.063328	0.655020
H	2.423899	0.645076	0.340343
H	2.981338	1.977746	0.864294
O	0.600012	-0.629801	2.548725
H	1.541516	-0.625161	2.854606
H	0.557148	-1.356947	1.899493
O	1.948008	3.429747	1.218570
H	1.178161	2.896909	1.567913
H	2.176294	4.059987	1.903153
O	-1.913990	-0.856782	3.791578
H	-2.392037	-1.243921	3.054589
H	-0.986554	-0.828878	3.491775
O	-0.367909	0.676146	-4.294256
H	-0.363859	-0.291637	-4.137437
H	-1.180669	0.965714	-3.857394

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	1.401626
B1	F4	1.405452
B1	F2	1.401538
B1	O5	1.466861
O5	H6	0.959704
H7	O18	0.972452
H8	O16	0.974633
H9	O20	0.967317
O10	H11	0.968485
O10	H14	0.970418
O12	H13	0.973810
O12	H15	0.965893
O16	H17	0.988384
O18	H19	0.989970
O20	H21	0.964252
O22	H24	0.996028
O22	H23	0.957714
O25	H26	0.958757
O25	H27	0.985199
O28	H30	0.978041
O28	H29	0.968844
O31	H33	0.975569
O31	H32	0.972029
O34	H35	0.986878
O34	H36	0.962727
O37	H38	0.981500
O37	H39	0.985734
O40	H41	0.979923
O40	H42	0.962200
O43	H45	1.003413
O43	H44	0.963682
O46	H48	0.983281
O46	H47	0.990616
O49	H51	0.977199
O49	H50	0.968753
O52	H54	0.975852
O52	H53	0.978197
O55	H57	0.975746
O55	H56	0.989957
O58	H60	0.958108
O58	H59	0.999310
O61	H63	0.975089
O61	H62	0.959978
O64	H66	0.967097
O64	H65	0.980414

Total SCF energy

	Value	Units
Total Energy	-1925.52697854	Eh
Nuclear Repulsion	3409.32028900	Eh
Electronic Energy	-5334.84726754	Eh
One Electron Energy	-9492.19077603	Eh
Two Electron Energy	4157.34350849	Eh
Potential Energy	-3839.23640781	Eh
Kinetic Energy	1913.70942927	Eh
Virial Ratio	2.00617521

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	26.66299	-26.62951	0.03348
y	14.31121	-14.43599	-0.12478
z	-3.75204	2.29633	-1.45572
μ [Debye]			3.71468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52697854	Eh
Dispersion correction	-0.03527273	Eh
Final Single Point Energy	-1925.32205683	Eh
Nuclear Repulsion	3409.320289	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/acidity/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495665
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H41BF3O21
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