/6H2O/6Agua-BF3/acidity/gas CONF35

Title:	/6H2O/6Agua-BF3/acidity/gas CONF35_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498570
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF35_orca
B	-1.515074	-0.214650	-0.752871
F	-0.949273	-0.897101	-1.850346
F	-1.095762	1.156740	-0.821065
F	-2.902913	-0.232953	-0.852357
O	-1.039636	-0.834604	0.470607
H	-1.156099	-0.243698	1.233007
H	1.941278	1.269128	1.019384
H	2.008925	0.896049	-1.182435
H	0.414530	-1.424489	0.620836
O	-0.803381	1.299764	2.389729
H	-1.030246	1.829006	1.621507
O	2.014735	-0.857418	-1.824671
H	1.094503	-0.866138	-2.115926
H	0.170321	1.192922	2.325841
H	1.953776	-1.260721	-0.940312
O	1.758352	1.715893	-0.715196
H	0.795266	1.713159	-0.791837
O	1.892612	0.894110	1.924309
H	1.891714	-0.059259	1.769737
O	1.353757	-1.762461	0.741477
H	1.269893	-2.711861	0.854706

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	1.435682
B1	O5	1.451648
B1	F2	1.410788
B1	F4	1.391521
O5	H6	0.971590
H7	O18	0.980763
H8	O16	0.976342
H9	O20	1.005448
O10	H14	0.981627
O10	H11	0.960068
O12	H15	0.973889
O12	H13	0.965263
O16	H17	0.966135
O18	H19	0.965819
O20	H21	0.959799

Total SCF energy

	Value	Units
Total Energy	-781.18370821	Eh
Nuclear Repulsion	674.96180213	Eh
Electronic Energy	-1456.14551034	Eh
One Electron Energy	-2443.27892701	Eh
Two Electron Energy	987.13341667	Eh
Potential Energy	-1557.74244418	Eh
Kinetic Energy	776.55873598	Eh
Virial Ratio	2.00595573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.29456	-14.91018	0.38437
y	0.22949	-1.08711	-0.85762
z	8.91806	-8.76822	0.14984
μ [Debye]			2.41900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18370821	Eh
Dispersion correction	-0.00865825	Eh
Final Single Point Energy	-781.11287925	Eh
Nuclear Repulsion	674.96180213	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF35_orca
B	-1.516331	-0.214474	-0.753080
F	-0.950477	-0.896526	-1.851065
F	-1.095356	1.156604	-0.820000
F	-2.904145	-0.231039	-0.852992
O	-1.042008	-0.836378	0.469533
H	-1.158597	-0.246999	1.233188
H	1.942470	1.271433	1.019175
H	2.011663	0.895026	-1.175558
H	0.416193	-1.423174	0.608777
O	-0.802535	1.292221	2.388549
H	-1.032226	1.827979	1.625500
O	2.014059	-0.853404	-1.824297
H	1.094809	-0.867892	-2.118345
H	0.172243	1.197339	2.325948
H	1.953344	-1.265861	-0.943799
O	1.758841	1.718777	-0.716414
H	0.795694	1.712320	-0.791934
O	1.893592	0.894655	1.923425
H	1.895386	-0.058398	1.767172
O	1.354455	-1.763173	0.737365
H	1.266216	-2.707634	0.872983

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	1.435811
B1	O5	1.451389
B1	F2	1.411013
B1	F4	1.391504
O5	H6	0.971663
H7	O18	0.980826
H8	O16	0.976370
H9	O20	1.006216
O10	H14	0.981384
O10	H11	0.960228
O12	H15	0.974209
O12	H13	0.965243
O16	H17	0.966125
O18	H19	0.965779
O20	H21	0.958220

Total SCF energy

	Value	Units
Total Energy	-781.18374904	Eh
Nuclear Repulsion	674.96134114	Eh
Electronic Energy	-1456.14509019	Eh
One Electron Energy	-2443.29480581	Eh
Two Electron Energy	987.14971562	Eh
Potential Energy	-1557.74295505	Eh
Kinetic Energy	776.55920601	Eh
Virial Ratio	2.00595517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.30246	-14.91696	0.38550
y	0.22696	-1.08423	-0.85726
z	8.93148	-8.76351	0.16797
μ [Debye]			2.42701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18374904	Eh
Dispersion correction	-0.00865534	Eh
Final Single Point Energy	-781.11291208	Eh
Nuclear Repulsion	674.96134114	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF35_orca
B	-1.518315	-0.213464	-0.754616
F	-0.953736	-0.897127	-1.852907
F	-1.092733	1.156435	-0.821488
F	-2.906219	-0.225203	-0.854849
O	-1.046261	-0.837543	0.467010
H	-1.159908	-0.249034	1.232108
H	1.943610	1.279007	1.019505
H	2.012016	0.894672	-1.175061
H	0.412983	-1.425786	0.604751
O	-0.802253	1.284067	2.391712
H	-1.029422	1.822277	1.629509
O	2.015327	-0.849980	-1.826532
H	1.096229	-0.861182	-2.121070
H	0.171313	1.182592	2.326478
H	1.953694	-1.274515	-0.951328
O	1.760951	1.719719	-0.717200
H	0.797806	1.714886	-0.792909
O	1.897899	0.897676	1.921951
H	1.895427	-0.054554	1.760482
O	1.354361	-1.763415	0.723337
H	1.264550	-2.698155	0.915279

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	1.436041
B1	O5	1.450751
B1	F2	1.411520
B1	F4	1.391568
O5	H6	0.971923
H7	O18	0.980771
H8	O16	0.976408
H9	O20	1.007099
O10	H14	0.981011
O10	H11	0.960328
O12	H15	0.974685
O12	H13	0.965204
O16	H17	0.966128
O18	H19	0.965826
O20	H21	0.958461

Total SCF energy

	Value	Units
Total Energy	-781.18372048	Eh
Nuclear Repulsion	674.80137076	Eh
Electronic Energy	-1455.98509124	Eh
One Electron Energy	-2442.98222648	Eh
Two Electron Energy	986.99713524	Eh
Potential Energy	-1557.74027159	Eh
Kinetic Energy	776.55655111	Eh
Virial Ratio	2.00595857

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.30810	-14.92637	0.38173
y	0.21510	-1.07675	-0.86165
z	8.97510	-8.76900	0.20610
μ [Debye]			2.45206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18372048	Eh
Dispersion correction	-0.00864857	Eh
Final Single Point Energy	-781.11293438	Eh
Nuclear Repulsion	674.80137076	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF35_orca
B	-1.518731	-0.213570	-0.755639
F	-0.955477	-0.896726	-1.854836
F	-1.091988	1.156009	-0.821708
F	-2.906733	-0.223963	-0.855197
O	-1.046633	-0.838686	0.465508
H	-1.159446	-0.250401	1.230856
H	1.945649	1.279731	1.019349
H	2.011236	0.894853	-1.177539
H	0.413546	-1.423435	0.601350
O	-0.801402	1.279497	2.392632
H	-1.030799	1.818844	1.631948
O	2.015765	-0.851655	-1.826365
H	1.096494	-0.858077	-2.120605
H	0.172712	1.182323	2.326896
H	1.952677	-1.274480	-0.950649
O	1.761670	1.718783	-0.716558
H	0.798663	1.716656	-0.793981
O	1.898540	0.896306	1.920849
H	1.894824	-0.055413	1.756135
O	1.353548	-1.760904	0.728084
H	1.263209	-2.694324	0.923640

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	1.436044
B1	O5	1.450809
B1	F2	1.411450
B1	F4	1.391607
O5	H6	0.971887
H7	O18	0.980783
H8	O16	0.976549
H9	O20	1.006752
O10	H14	0.981153
O10	H11	0.960291
O12	H15	0.974495
O12	H13	0.965234
O16	H17	0.966117
O18	H19	0.965875
O20	H21	0.957954

Total SCF energy

	Value	Units
Total Energy	-781.18375092	Eh
Nuclear Repulsion	674.82355778	Eh
Electronic Energy	-1456.00730869	Eh
One Electron Energy	-2443.02465827	Eh
Two Electron Energy	987.01734958	Eh
Potential Energy	-1557.74175869	Eh
Kinetic Energy	776.55800777	Eh
Virial Ratio	2.00595673

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.31064	-14.92992	0.38072
y	0.22306	-1.07329	-0.85023
z	8.97780	-8.77760	0.20020
μ [Debye]			2.42195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18375092	Eh
Dispersion correction	-0.00865007	Eh
Final Single Point Energy	-781.11294096	Eh
Nuclear Repulsion	674.82355778	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF35_orca
B	-1.519337	-0.213100	-0.758841
F	-0.958157	-0.894659	-1.859605
F	-1.090620	1.155875	-0.822810
F	-2.907490	-0.221566	-0.857425
O	-1.047420	-0.840330	0.461572
H	-1.159644	-0.252748	1.227398
H	1.949128	1.278399	1.016705
H	2.014089	0.895070	-1.173896
H	0.411426	-1.420636	0.605498
O	-0.799214	1.269940	2.394024
H	-1.032746	1.812550	1.637043
O	2.012285	-0.850739	-1.827246
H	1.093095	-0.861091	-2.121564
H	0.176108	1.180724	2.327656
H	1.952281	-1.273339	-0.951708
O	1.763604	1.722177	-0.718393
H	0.800536	1.717648	-0.794173
O	1.899061	0.892846	1.917192
H	1.892356	-0.058344	1.747666
O	1.351677	-1.752687	0.737465
H	1.266323	-2.684640	0.937624

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	1.435961
B1	O5	1.451045
B1	F2	1.411073
B1	F4	1.391675
O5	H6	0.971770
H7	O18	0.980834
H8	O16	0.976899
H9	O20	1.005855
O10	H14	0.981640
O10	H11	0.960199
O12	H15	0.974042
O12	H13	0.965215
O16	H17	0.966055
O18	H19	0.966202
O20	H21	0.957019

Total SCF energy

	Value	Units
Total Energy	-781.18382770	Eh
Nuclear Repulsion	674.93639524	Eh
Electronic Energy	-1456.12022294	Eh
One Electron Energy	-2443.25501511	Eh
Two Electron Energy	987.13479217	Eh
Potential Energy	-1557.74672718	Eh
Kinetic Energy	776.56289948	Eh
Virial Ratio	2.00595049

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.31950	-14.93507	0.38443
y	0.21416	-1.06832	-0.85416
z	9.00459	-8.80215	0.20244
μ [Debye]			2.43583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.1838277	Eh
Dispersion correction	-0.00865389	Eh
Final Single Point Energy	-781.11294354	Eh
Nuclear Repulsion	674.93639524	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF35_orca
B	-1.520055	-0.212734	-0.760681
F	-0.960199	-0.894358	-1.861881
F	-1.088874	1.155454	-0.823395
F	-2.908270	-0.219121	-0.858991
O	-1.049212	-0.842046	0.459179
H	-1.160899	-0.255095	1.225717
H	1.947619	1.279262	1.017280
H	2.014764	0.897175	-1.177593
H	0.410935	-1.418228	0.603346
O	-0.797743	1.264199	2.394442
H	-1.030839	1.810920	1.640233
O	2.010133	-0.850604	-1.828445
H	1.090407	-0.861305	-2.121116
H	0.177270	1.172774	2.326763
H	1.952381	-1.272898	-0.953002
O	1.766109	1.723068	-0.719549
H	0.802896	1.719711	-0.793851
O	1.900420	0.890903	1.916745
H	1.890772	-0.060040	1.743746
O	1.351815	-1.747943	0.740257
H	1.267925	-2.677758	0.954990

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	1.435893
B1	O5	1.451132
B1	F2	1.410919
B1	F4	1.391706
O5	H6	0.971888
H7	O18	0.980861
H8	O16	0.976592
H9	O20	1.006336
O10	H14	0.981626
O10	H11	0.960244
O12	H15	0.973688
O12	H13	0.965229
O16	H17	0.966080
O18	H19	0.966599
O20	H21	0.957969

Total SCF energy

	Value	Units
Total Energy	-781.18386953	Eh
Nuclear Repulsion	674.94185217	Eh
Electronic Energy	-1456.12572170	Eh
One Electron Energy	-2443.26466613	Eh
Two Electron Energy	987.13894444	Eh
Potential Energy	-1557.74283833	Eh
Kinetic Energy	776.55896880	Eh
Virial Ratio	2.00595563

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.32146	-14.93912	0.38234
y	0.21289	-1.06432	-0.85143
z	9.02281	-8.81504	0.20778
μ [Debye]			2.43042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18386953	Eh
Dispersion correction	-0.00865491	Eh
Final Single Point Energy	-781.11294722	Eh
Nuclear Repulsion	674.94185217	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF35_orca
B	-1.520055	-0.212734	-0.760681
F	-0.960199	-0.894358	-1.861881
F	-1.088874	1.155454	-0.823395
F	-2.908270	-0.219121	-0.858991
O	-1.049212	-0.842046	0.459179
H	-1.160899	-0.255095	1.225717
H	1.947619	1.279262	1.017280
H	2.014764	0.897175	-1.177593
H	0.410935	-1.418228	0.603346
O	-0.797743	1.264199	2.394442
H	-1.030839	1.810920	1.640233
O	2.010133	-0.850604	-1.828445
H	1.090407	-0.861305	-2.121116
H	0.177270	1.172774	2.326763
H	1.952381	-1.272898	-0.953002
O	1.766109	1.723068	-0.719549
H	0.802896	1.719711	-0.793851
O	1.900420	0.890903	1.916745
H	1.890772	-0.060040	1.743746
O	1.351815	-1.747943	0.740257
H	1.267925	-2.677758	0.954990

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	1.435893
B1	O5	1.451132
B1	F2	1.410919
B1	F4	1.391706
O5	H6	0.971888
H7	O18	0.980861
H8	O16	0.976592
H9	O20	1.006336
O10	H14	0.981626
O10	H11	0.960244
O12	H15	0.973688
O12	H13	0.965229
O16	H17	0.966080
O18	H19	0.966599
O20	H21	0.957969

Total SCF energy

	Value	Units
Total Energy	-781.18388770	Eh
Nuclear Repulsion	674.94185217	Eh
Electronic Energy	-1456.12573987	Eh
One Electron Energy	-2443.26578167	Eh
Two Electron Energy	987.14004181	Eh
Potential Energy	-1557.74400582	Eh
Kinetic Energy	776.56011812	Eh
Virial Ratio	2.00595417

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.32146	-14.93923	0.38223
y	0.21289	-1.06432	-0.85142
z	9.02281	-8.81508	0.20773
μ [Debye]			2.43027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.1838877	Eh
Dispersion correction	-0.00865491	Eh
Final Single Point Energy	-781.11296539	Eh
Nuclear Repulsion	674.94185217	Eh

Report data

This HTML file

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

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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges