/9H2O/9Agua-BF3/acidity/gas CONF7

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF7_orca
B	-0.357764	-1.297045	0.706323
F	-0.080032	0.058551	1.023838
F	0.598825	-2.101311	1.349622
F	-1.628758	-1.627764	1.196118
O	-0.290596	-1.439588	-0.739303
H	-0.595161	-2.312030	-0.996950
H	2.339422	0.755071	2.074150
H	2.855579	-1.077716	-1.193206
H	3.506370	-0.717011	0.887563
O	-2.120611	2.423675	0.879450
H	-1.460287	1.826789	1.240845
O	1.633633	1.626239	-0.725787
H	1.953576	0.890546	-1.298194
H	-1.748640	2.688323	0.008921
H	0.916132	1.210671	-0.231809
O	2.312904	-0.722774	-1.925394
H	1.430952	-1.069291	-1.728661
O	3.124044	0.974648	1.564634
H	2.757711	1.371218	0.750927
O	3.459255	-1.593358	0.462394
H	2.639336	-1.967023	0.802659
O	-3.725503	0.326884	0.021395
H	-3.273973	-0.389636	0.478008
H	-3.297324	1.134116	0.372754
O	-1.031362	2.806951	-1.613782
H	-0.081609	2.654755	-1.537144
H	-1.394255	1.966252	-1.969228
O	-2.060381	0.338470	-2.236285
H	-2.779155	0.323026	-1.574610
H	-1.392873	-0.241015	-1.841288

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	1.454189
B1	F4	1.401678
B1	F2	1.419715
B1	F3	1.405610
O5	H6	0.959321
H7	O18	0.960964
H8	O16	0.978049
H9	O20	0.975178
O10	H14	0.982966
O10	H11	0.960681
O12	H13	0.985524
O12	H15	0.965152
O16	H17	0.967790
O18	H19	0.976518
O20	H21	0.963158
O22	H24	0.978986
O22	H23	0.962172
O25	H26	0.964919
O25	H27	0.982246
O28	H30	0.968190
O28	H29	0.977082

Total SCF energy

	Value	Units
Total Energy	-1010.05197341	Eh
Nuclear Repulsion	1067.63188608	Eh
Electronic Energy	-2077.68385949	Eh
One Electron Energy	-3543.52981796	Eh
Two Electron Energy	1465.84595848	Eh
Potential Energy	-2014.07260010	Eh
Kinetic Energy	1004.02062669	Eh
Virial Ratio	2.00600719

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.64235	-3.40623	0.23612
y	11.10656	-12.30632	-1.19976
z	-9.34018	9.90170	0.56153
μ [Debye]			3.42009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05197341	Eh
Dispersion correction	-0.01318009	Eh
Final Single Point Energy	-1009.95716436	Eh
Nuclear Repulsion	1067.63188608	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF7_orca
B	-0.358577	-1.297386	0.705905
F	-0.080938	0.058942	1.022615
F	0.596835	-2.101783	1.350166
F	-1.630009	-1.627383	1.194727
O	-0.290000	-1.439876	-0.739756
H	-0.594814	-2.311906	-0.998792
H	2.342702	0.757313	2.074926
H	2.856872	-1.080137	-1.194610
H	3.505866	-0.717612	0.890824
O	-2.121577	2.423356	0.879785
H	-1.460747	1.826980	1.241373
O	1.632254	1.628162	-0.726902
H	1.956206	0.891903	-1.296487
H	-1.749395	2.688452	0.009456
H	0.917267	1.210300	-0.231414
O	2.312836	-0.720928	-1.923841
H	1.431482	-1.069203	-1.727669
O	3.126248	0.975414	1.563710
H	2.759361	1.369695	0.748979
O	3.459970	-1.592946	0.462734
H	2.641427	-1.969502	0.803407
O	-3.725535	0.326741	0.021449
H	-3.274562	-0.390105	0.478303
H	-3.298321	1.134222	0.373889
O	-1.031345	2.806460	-1.614138
H	-0.081719	2.654187	-1.537412
H	-1.394201	1.966175	-1.970643
O	-2.062452	0.338859	-2.236320
H	-2.781015	0.322887	-1.574341
H	-1.394658	-0.240654	-1.841963

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	1.454284
B1	F4	1.401565
B1	F2	1.420216
B1	F3	1.405325
O5	H6	0.959400
H7	O18	0.960653
H8	O16	0.978153
H9	O20	0.975488
O10	H14	0.982989
O10	H11	0.960784
O12	H13	0.985621
O12	H15	0.965051
O16	H17	0.967762
O18	H19	0.976653
O20	H21	0.963258
O22	H24	0.979158
O22	H23	0.962268
O25	H26	0.964813
O25	H27	0.982262
O28	H30	0.968143
O28	H29	0.977141

Total SCF energy

	Value	Units
Total Energy	-1010.05195791	Eh
Nuclear Repulsion	1067.52963437	Eh
Electronic Energy	-2077.58159228	Eh
One Electron Energy	-3543.34040301	Eh
Two Electron Energy	1465.75881073	Eh
Potential Energy	-2014.07059211	Eh
Kinetic Energy	1004.01863419	Eh
Virial Ratio	2.00600918

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.65771	-3.41360	0.24411
y	11.09932	-12.30822	-1.20890
z	-9.33230	9.89803	0.56573
μ [Debye]			3.44887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05195791	Eh
Dispersion correction	-0.01317492	Eh
Final Single Point Energy	-1009.95717759	Eh
Nuclear Repulsion	1067.52963437	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF7_orca
B	-0.359100	-1.297893	0.705057
F	-0.081034	0.059100	1.020965
F	0.595019	-2.102515	1.350259
F	-1.630951	-1.626749	1.193253
O	-0.289307	-1.440510	-0.740624
H	-0.594631	-2.311990	-1.001005
H	2.346515	0.760294	2.076579
H	2.858516	-1.079112	-1.193251
H	3.505891	-0.718420	0.890885
O	-2.122630	2.423411	0.880273
H	-1.461697	1.826794	1.241448
O	1.634450	1.628109	-0.726376
H	1.954544	0.892008	-1.298445
H	-1.750928	2.687983	0.009582
H	0.918326	1.211423	-0.231563
O	2.314376	-0.720672	-1.922783
H	1.432647	-1.067253	-1.725179
O	3.129225	0.974018	1.562603
H	2.762200	1.370033	0.748756
O	3.461147	-1.595164	0.464983
H	2.642016	-1.971126	0.804917
O	-3.726496	0.326688	0.022161
H	-3.274968	-0.390434	0.478128
H	-3.298721	1.134324	0.373943
O	-1.031902	2.806272	-1.615011
H	-0.082497	2.653188	-1.537778
H	-1.395467	1.966135	-1.971133
O	-2.065499	0.338685	-2.236759
H	-2.782886	0.323677	-1.573336
H	-1.396695	-0.239674	-1.842589

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	1.454374
B1	F4	1.401459
B1	F2	1.420756
B1	F3	1.405007
O5	H6	0.959426
H7	O18	0.960460
H8	O16	0.978154
H9	O20	0.975743
O10	H14	0.982987
O10	H11	0.960849
O12	H13	0.985681
O12	H15	0.965039
O16	H17	0.967787
O18	H19	0.976669
O20	H21	0.963264
O22	H24	0.979295
O22	H23	0.962314
O25	H26	0.964764
O25	H27	0.982259
O28	H30	0.968074
O28	H29	0.977241

Total SCF energy

	Value	Units
Total Energy	-1010.05190103	Eh
Nuclear Repulsion	1067.32246116	Eh
Electronic Energy	-2077.37436219	Eh
One Electron Energy	-3542.92411068	Eh
Two Electron Energy	1465.54974849	Eh
Potential Energy	-2014.06928064	Eh
Kinetic Energy	1004.01737961	Eh
Virial Ratio	2.00601038

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.66184	-3.42072	0.24112
y	11.10797	-12.30825	-1.20028
z	-9.32481	9.89167	0.56686
μ [Debye]			3.42921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05190103	Eh
Dispersion correction	-0.01316926	Eh
Final Single Point Energy	-1009.95718095	Eh
Nuclear Repulsion	1067.32246116	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF7_orca
B	-0.359100	-1.297893	0.705057
F	-0.081034	0.059100	1.020965
F	0.595019	-2.102515	1.350259
F	-1.630951	-1.626749	1.193253
O	-0.289307	-1.440510	-0.740624
H	-0.594631	-2.311990	-1.001005
H	2.346515	0.760294	2.076579
H	2.858516	-1.079112	-1.193251
H	3.505891	-0.718420	0.890885
O	-2.122630	2.423411	0.880273
H	-1.461697	1.826794	1.241448
O	1.634450	1.628109	-0.726376
H	1.954544	0.892008	-1.298445
H	-1.750928	2.687983	0.009582
H	0.918326	1.211423	-0.231563
O	2.314376	-0.720672	-1.922783
H	1.432647	-1.067253	-1.725179
O	3.129225	0.974018	1.562603
H	2.762200	1.370033	0.748756
O	3.461147	-1.595164	0.464983
H	2.642016	-1.971126	0.804917
O	-3.726496	0.326688	0.022161
H	-3.274968	-0.390434	0.478128
H	-3.298721	1.134324	0.373943
O	-1.031902	2.806272	-1.615011
H	-0.082497	2.653188	-1.537778
H	-1.395467	1.966135	-1.971133
O	-2.065499	0.338685	-2.236759
H	-2.782886	0.323677	-1.573336
H	-1.396695	-0.239674	-1.842589

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	1.454374
B1	F4	1.401459
B1	F2	1.420756
B1	F3	1.405007
O5	H6	0.959426
H7	O18	0.960460
H8	O16	0.978154
H9	O20	0.975743
O10	H14	0.982987
O10	H11	0.960849
O12	H13	0.985681
O12	H15	0.965039
O16	H17	0.967787
O18	H19	0.976669
O20	H21	0.963264
O22	H24	0.979295
O22	H23	0.962314
O25	H26	0.964764
O25	H27	0.982259
O28	H30	0.968074
O28	H29	0.977241

Total SCF energy

	Value	Units
Total Energy	-1010.05189285	Eh
Nuclear Repulsion	1067.32246116	Eh
Electronic Energy	-2077.37435401	Eh
One Electron Energy	-3542.92369633	Eh
Two Electron Energy	1465.54934232	Eh
Potential Energy	-2014.06875408	Eh
Kinetic Energy	1004.01686123	Eh
Virial Ratio	2.00601089

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.66184	-3.42068	0.24116
y	11.10797	-12.30829	-1.20031
z	-9.32481	9.89167	0.56686
μ [Debye]			3.42930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05189285	Eh
Dispersion correction	-0.01316926	Eh
Final Single Point Energy	-1009.95717277	Eh
Nuclear Repulsion	1067.32246116	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497926
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

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