/9H2O/9Agua-BF3/acidity/gas CONF14

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF14_orca
B	-0.620422	-1.514377	-0.018560
F	0.111377	-2.654765	0.341391
F	-0.928315	-1.604117	-1.411664
F	-1.840553	-1.473172	0.678736
O	0.197375	-0.350856	0.265593
H	-0.268239	0.483239	0.098495
H	1.688698	-2.887432	-1.107866
H	-0.661647	1.957088	-1.502906
H	2.451905	-0.704709	-1.864901
O	-2.683559	1.541602	1.223763
H	-2.082211	1.930508	0.559418
O	1.840022	2.830589	0.165340
H	1.815354	2.336220	1.014180
H	-2.754968	0.618098	0.962747
H	2.314801	2.248233	-0.435895
O	-0.757709	2.309327	-0.596822
H	0.129671	2.640599	-0.340126
O	1.950165	-2.734524	-2.022987
H	1.102062	-2.545633	-2.433967
O	2.179489	0.175210	-1.570307
H	1.558412	-0.032254	-0.842236
O	1.577329	1.149374	2.319030
H	1.348038	0.399080	1.752374
H	0.738353	1.307387	2.791021
O	-0.202072	0.875181	-2.936011
H	0.714434	0.705621	-2.649452
H	-0.664725	0.079193	-2.651117
O	-1.029136	1.024242	3.366175
H	-1.027994	0.071852	3.237808
H	-1.639432	1.339814	2.666957

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	1.429542
B1	F2	1.401991
B1	F4	1.405930
B1	O5	1.450281
O5	H6	0.969759
H7	O18	0.963946
H8	O16	0.976877
H9	O20	0.967085
O10	H14	0.962335
O10	H11	0.976843
O12	H13	0.982618
O12	H15	0.962308
O16	H17	0.981365
O18	H19	0.961178
O20	H21	0.979217
O22	H23	0.967788
O22	H24	0.975512
O25	H27	0.963748
O25	H26	0.975115
O28	H30	0.980282
O28	H29	0.961003

Total SCF energy

	Value	Units
Total Energy	-1010.04808664	Eh
Nuclear Repulsion	1074.42247826	Eh
Electronic Energy	-2084.47056491	Eh
One Electron Energy	-3557.65326829	Eh
Two Electron Energy	1473.18270338	Eh
Potential Energy	-2014.03111703	Eh
Kinetic Energy	1003.98303039	Eh
Virial Ratio	2.00604099

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.62267	-7.58078	0.04190
y	16.22434	-17.05985	-0.83551
z	-0.04702	-0.50741	-0.55442
μ [Debye]			2.55096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04808664	Eh
Dispersion correction	-0.01366132	Eh
Final Single Point Energy	-1009.95391403	Eh
Nuclear Repulsion	1074.42247826	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF14_orca
B	-0.621232	-1.514298	-0.020015
F	0.109633	-2.655326	0.339273
F	-0.929936	-1.603211	-1.413024
F	-1.840960	-1.472852	0.678175
O	0.197920	-0.351757	0.264432
H	-0.267177	0.483330	0.097711
H	1.690077	-2.886928	-1.107045
H	-0.660943	1.955155	-1.502272
H	2.452562	-0.706783	-1.864705
O	-2.683780	1.540917	1.225245
H	-2.083864	1.931242	0.560393
O	1.840712	2.832270	0.165851
H	1.812370	2.336556	1.013912
H	-2.756016	0.618048	0.961848
H	2.313252	2.248272	-0.436088
O	-0.758520	2.309349	-0.596878
H	0.129516	2.638471	-0.338401
O	1.950677	-2.737049	-2.022815
H	1.102856	-2.546283	-2.432931
O	2.181365	0.173925	-1.571248
H	1.557809	-0.031904	-0.844626
O	1.578695	1.149155	2.320708
H	1.348846	0.401309	1.751045
H	0.738125	1.309660	2.788975
O	-0.201125	0.875301	-2.937926
H	0.714846	0.707375	-2.648246
H	-0.663897	0.080210	-2.650901
O	-1.028118	1.023536	3.368212
H	-1.029910	0.071772	3.241166
H	-1.637278	1.341157	2.668355

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	1.429573
B1	F2	1.401855
B1	F4	1.406031
B1	O5	1.450318
O5	H6	0.970300
H7	O18	0.963852
H8	O16	0.977094
H9	O20	0.967115
O10	H14	0.962436
O10	H11	0.976873
O12	H13	0.982722
O12	H15	0.962641
O16	H17	0.981702
O18	H19	0.960930
O20	H21	0.979371
O22	H23	0.967791
O22	H24	0.975497
O25	H27	0.963697
O25	H26	0.975252
O28	H30	0.980693
O28	H29	0.960208

Total SCF energy

	Value	Units
Total Energy	-1010.04800346	Eh
Nuclear Repulsion	1074.14334042	Eh
Electronic Energy	-2084.19134388	Eh
One Electron Energy	-3557.07180148	Eh
Two Electron Energy	1472.88045760	Eh
Potential Energy	-2014.02822816	Eh
Kinetic Energy	1003.98022470	Eh
Virial Ratio	2.00604372

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.62491	-7.59136	0.03355
y	16.23012	-17.06012	-0.83000
z	-0.03544	-0.51699	-0.55243
μ [Debye]			2.53569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04800346	Eh
Dispersion correction	-0.01365721	Eh
Final Single Point Energy	-1009.95391435	Eh
Nuclear Repulsion	1074.14334042	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF14_orca
B	-0.621726	-1.514092	-0.020988
F	0.108808	-2.655389	0.337750
F	-0.930662	-1.602102	-1.413999
F	-1.841304	-1.472584	0.677510
O	0.197838	-0.351772	0.263652
H	-0.267501	0.483403	0.097408
H	1.690478	-2.888320	-1.106636
H	-0.661388	1.955802	-1.502598
H	2.453411	-0.707009	-1.865234
O	-2.684608	1.540967	1.225898
H	-2.084819	1.931286	0.561027
O	1.839383	2.832516	0.165356
H	1.813879	2.337618	1.013931
H	-2.756431	0.618019	0.962554
H	2.313465	2.249506	-0.436458
O	-0.758455	2.307911	-0.596305
H	0.129044	2.639499	-0.339052
O	1.951451	-2.735995	-2.021855
H	1.103398	-2.547984	-2.432636
O	2.181380	0.173414	-1.571540
H	1.558250	-0.033355	-0.844833
O	1.578362	1.150301	2.319302
H	1.349348	0.400417	1.752019
H	0.739233	1.307938	2.791027
O	-0.200706	0.876186	-2.937097
H	0.715937	0.706384	-2.650659
H	-0.663137	0.080135	-2.652180
O	-1.027533	1.024556	3.368589
H	-1.030246	0.072587	3.244431
H	-1.638641	1.340775	2.669793

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	1.429569
B1	F2	1.401760
B1	F4	1.406056
B1	O5	1.450411
O5	H6	0.970410
H7	O18	0.963813
H8	O16	0.977123
H9	O20	0.967162
O10	H14	0.962466
O10	H11	0.976806
O12	H13	0.982677
O12	H15	0.962722
O16	H17	0.981725
O18	H19	0.960876
O20	H21	0.979361
O22	H23	0.967772
O22	H24	0.975454
O25	H27	0.963700
O25	H26	0.975251
O28	H30	0.980695
O28	H29	0.960035

Total SCF energy

	Value	Units
Total Energy	-1010.04801930	Eh
Nuclear Repulsion	1074.16883046	Eh
Electronic Energy	-2084.21684977	Eh
One Electron Energy	-3557.15025304	Eh
Two Electron Energy	1472.93340328	Eh
Potential Energy	-2014.02760255	Eh
Kinetic Energy	1003.97958325	Eh
Virial Ratio	2.00604438

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.63266	-7.59536	0.03730
y	16.22165	-17.05633	-0.83468
z	-0.02498	-0.52424	-0.54923
μ [Debye]			2.54144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0480193	Eh
Dispersion correction	-0.01365283	Eh
Final Single Point Energy	-1009.95391802	Eh
Nuclear Repulsion	1074.16883046	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF14_orca
B	-0.621726	-1.514092	-0.020988
F	0.108808	-2.655389	0.337750
F	-0.930662	-1.602102	-1.413999
F	-1.841304	-1.472584	0.677510
O	0.197838	-0.351772	0.263652
H	-0.267501	0.483403	0.097408
H	1.690478	-2.888320	-1.106636
H	-0.661388	1.955802	-1.502598
H	2.453411	-0.707009	-1.865234
O	-2.684608	1.540967	1.225898
H	-2.084819	1.931286	0.561027
O	1.839383	2.832516	0.165356
H	1.813879	2.337618	1.013931
H	-2.756431	0.618019	0.962554
H	2.313465	2.249506	-0.436458
O	-0.758455	2.307911	-0.596305
H	0.129044	2.639499	-0.339052
O	1.951451	-2.735995	-2.021855
H	1.103398	-2.547984	-2.432636
O	2.181380	0.173414	-1.571540
H	1.558250	-0.033355	-0.844833
O	1.578362	1.150301	2.319302
H	1.349348	0.400417	1.752019
H	0.739233	1.307938	2.791027
O	-0.200706	0.876186	-2.937097
H	0.715937	0.706384	-2.650659
H	-0.663137	0.080135	-2.652180
O	-1.027533	1.024556	3.368589
H	-1.030246	0.072587	3.244431
H	-1.638641	1.340775	2.669793

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	1.429569
B1	F2	1.401760
B1	F4	1.406056
B1	O5	1.450411
O5	H6	0.970410
H7	O18	0.963813
H8	O16	0.977123
H9	O20	0.967162
O10	H14	0.962466
O10	H11	0.976806
O12	H13	0.982677
O12	H15	0.962722
O16	H17	0.981725
O18	H19	0.960876
O20	H21	0.979361
O22	H23	0.967772
O22	H24	0.975454
O25	H27	0.963700
O25	H26	0.975251
O28	H30	0.980695
O28	H29	0.960035

Total SCF energy

	Value	Units
Total Energy	-1010.04803414	Eh
Nuclear Repulsion	1074.16883046	Eh
Electronic Energy	-2084.21686461	Eh
One Electron Energy	-3557.15056904	Eh
Two Electron Energy	1472.93370444	Eh
Potential Energy	-2014.02853457	Eh
Kinetic Energy	1003.98050043	Eh
Virial Ratio	2.00604348

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.63266	-7.59541	0.03725
y	16.22165	-17.05622	-0.83456
z	-0.02498	-0.52424	-0.54922
μ [Debye]			2.54120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04803414	Eh
Dispersion correction	-0.01365283	Eh
Final Single Point Energy	-1009.95393286	Eh
Nuclear Repulsion	1074.16883046	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497866
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