/9H2O/9Agua-BF3/acidity/gas CONF25

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF25_orca
B	-0.854119	-1.295360	0.111856
F	-0.331516	-2.589625	0.303172
F	-0.574298	-0.507047	1.244983
F	-0.131619	-0.733080	-1.004110
O	-2.264215	-1.284042	-0.119437
H	-2.507933	-1.903217	-0.806956
H	1.282036	0.070545	2.446594
H	-0.456256	3.115569	0.052479
H	2.943406	-0.514682	-0.979586
O	-1.309296	1.785856	-2.487671
H	-0.780942	2.418842	-1.954958
O	2.093525	1.054540	-0.257619
H	2.221348	0.840013	0.693692
H	-0.916017	0.932371	-2.286132
H	1.250588	0.636068	-0.470376
O	0.131198	3.321227	-0.704260
H	0.939777	2.821389	-0.535689
O	2.232561	0.097556	2.308377
H	2.447480	-0.830548	2.071742
O	3.030562	-1.451041	-1.233580
H	2.155429	-1.664217	-1.569174
O	-1.638867	2.425072	1.233873
H	-1.261580	1.579029	1.490855
H	-2.369712	2.161532	0.632149
O	-3.370396	1.369619	-0.618406
H	-3.147896	0.449844	-0.406699
H	-2.788641	1.577181	-1.374656
O	2.552044	-2.461606	1.345013
H	2.855342	-2.209847	0.452219
H	1.623989	-2.684201	1.212980

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	F4	1.443449
B1	O5	1.428984
B1	F3	1.408444
B1	F2	1.408843
O5	H6	0.956796
H7	O18	0.960901
H8	O16	0.979822
H9	O20	0.974103
O10	H11	0.981638
O10	H14	0.961105
O12	H13	0.983541
O12	H15	0.964846
O16	H17	0.965430
O18	H19	0.981613
O20	H21	0.961210
O22	H23	0.961340
O22	H24	0.982680
O25	H27	0.976440
O25	H26	0.969697
O28	H29	0.975937
O28	H30	0.963466

Total SCF energy

	Value	Units
Total Energy	-1010.04757519	Eh
Nuclear Repulsion	1065.36826570	Eh
Electronic Energy	-2075.41584089	Eh
One Electron Energy	-3539.14596432	Eh
Two Electron Energy	1463.73012343	Eh
Potential Energy	-2014.05587832	Eh
Kinetic Energy	1004.00830313	Eh
Virial Ratio	2.00601516

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	5.01881	-5.11430	-0.09549
y	11.09563	-12.64497	-1.54934
z	-1.93692	1.65117	-0.28575
μ [Debye]			4.01187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04757519	Eh
Dispersion correction	-0.01288758	Eh
Final Single Point Energy	-1009.95431071	Eh
Nuclear Repulsion	1065.3682657	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF25_orca
B	-0.853705	-1.293068	0.112479
F	-0.329733	-2.586748	0.302163
F	-0.572767	-0.503677	1.244676
F	-0.133062	-0.730947	-1.004795
O	-2.263580	-1.283442	-0.118830
H	-2.508056	-1.905999	-0.804565
H	1.280883	0.068160	2.446344
H	-0.456747	3.115801	0.051637
H	2.943074	-0.512492	-0.981386
O	-1.309890	1.784882	-2.488973
H	-0.783248	2.418317	-1.955133
O	2.094844	1.054955	-0.256137
H	2.222544	0.839258	0.694884
H	-0.915905	0.931712	-2.287215
H	1.252500	0.635951	-0.469986
O	0.131440	3.319154	-0.705313
H	0.940425	2.820633	-0.534466
O	2.231720	0.096907	2.310045
H	2.449017	-0.830763	2.073780
O	3.030647	-1.450043	-1.232166
H	2.156259	-1.663970	-1.569615
O	-1.638858	2.426506	1.232490
H	-1.262713	1.580709	1.492130
H	-2.371988	2.161518	0.634224
O	-3.370487	1.369981	-0.619337
H	-3.148644	0.450141	-0.406762
H	-2.788700	1.576561	-1.375771
O	2.551014	-2.460546	1.344411
H	2.855878	-2.215216	0.449989
H	1.623823	-2.686493	1.211872

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	F4	1.443471
B1	O5	1.428756
B1	F3	1.408522
B1	F2	1.408593
O5	H6	0.957903
H7	O18	0.960986
H8	O16	0.979944
H9	O20	0.974454
O10	H11	0.981619
O10	H14	0.961161
O12	H13	0.983501
O12	H15	0.964800
O16	H17	0.965489
O18	H19	0.981637
O20	H21	0.961349
O22	H23	0.961390
O22	H24	0.982660
O25	H27	0.976393
O25	H26	0.969798
O28	H29	0.976278
O28	H30	0.963484

Total SCF energy

	Value	Units
Total Energy	-1010.04764138	Eh
Nuclear Repulsion	1065.48993315	Eh
Electronic Energy	-2075.53757454	Eh
One Electron Energy	-3539.41357184	Eh
Two Electron Energy	1463.87599730	Eh
Potential Energy	-2014.05198613	Eh
Kinetic Energy	1004.00434474	Eh
Virial Ratio	2.00601919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	5.01302	-5.10920	-0.09618
y	11.06459	-12.62487	-1.56029
z	-1.93243	1.65129	-0.28114
μ [Debye]			4.03721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04764138	Eh
Dispersion correction	-0.01288648	Eh
Final Single Point Energy	-1009.95431473	Eh
Nuclear Repulsion	1065.48993315	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF25_orca
B	-0.853705	-1.293068	0.112479
F	-0.329733	-2.586748	0.302163
F	-0.572767	-0.503677	1.244676
F	-0.133062	-0.730947	-1.004795
O	-2.263580	-1.283442	-0.118830
H	-2.508056	-1.905999	-0.804565
H	1.280883	0.068160	2.446344
H	-0.456747	3.115801	0.051637
H	2.943074	-0.512492	-0.981386
O	-1.309890	1.784882	-2.488973
H	-0.783248	2.418317	-1.955133
O	2.094844	1.054955	-0.256137
H	2.222544	0.839258	0.694884
H	-0.915905	0.931712	-2.287215
H	1.252500	0.635951	-0.469986
O	0.131440	3.319154	-0.705313
H	0.940425	2.820633	-0.534466
O	2.231720	0.096907	2.310045
H	2.449017	-0.830763	2.073780
O	3.030647	-1.450043	-1.232166
H	2.156259	-1.663970	-1.569615
O	-1.638858	2.426506	1.232490
H	-1.262713	1.580709	1.492130
H	-2.371988	2.161518	0.634224
O	-3.370487	1.369981	-0.619337
H	-3.148644	0.450141	-0.406762
H	-2.788700	1.576561	-1.375771
O	2.551014	-2.460546	1.344411
H	2.855878	-2.215216	0.449989
H	1.623823	-2.686493	1.211872

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	F4	1.443471
B1	O5	1.428756
B1	F3	1.408522
B1	F2	1.408593
O5	H6	0.957903
H7	O18	0.960986
H8	O16	0.979944
H9	O20	0.974454
O10	H11	0.981619
O10	H14	0.961161
O12	H13	0.983501
O12	H15	0.964800
O16	H17	0.965489
O18	H19	0.981637
O20	H21	0.961349
O22	H23	0.961390
O22	H24	0.982660
O25	H27	0.976393
O25	H26	0.969798
O28	H29	0.976278
O28	H30	0.963484

Total SCF energy

	Value	Units
Total Energy	-1010.04764574	Eh
Nuclear Repulsion	1065.48993315	Eh
Electronic Energy	-2075.53757889	Eh
One Electron Energy	-3539.41342395	Eh
Two Electron Energy	1463.87584506	Eh
Potential Energy	-2014.05224383	Eh
Kinetic Energy	1004.00459809	Eh
Virial Ratio	2.00601894

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	5.01302	-5.10919	-0.09617
y	11.06459	-12.62479	-1.56021
z	-1.93243	1.65122	-0.28121
μ [Debye]			4.03704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04764574	Eh
Dispersion correction	-0.01288648	Eh
Final Single Point Energy	-1009.95431909	Eh
Nuclear Repulsion	1065.48993315	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497888
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 )

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