/9H2O/9Agua-BF3/acidity/water CONF3

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF3_orca
B	-0.666083	-1.246533	0.982978
F	-1.745705	-1.100169	1.871376
F	0.255150	-0.200053	1.234645
F	-0.030441	-2.468986	1.249283
O	-1.087056	-1.143196	-0.399100
H	-1.481220	-1.960271	-0.721255
H	1.745598	-2.833453	-0.535027
H	-1.588946	2.452613	1.291982
H	2.963194	0.839299	-0.521152
O	0.105214	2.577525	0.374245
H	-0.282927	2.506109	-0.525999
O	3.418432	-0.507963	0.570015
H	3.114880	-1.238382	-0.010861
H	0.247297	1.658094	0.635578
H	2.701689	-0.409542	1.204810
O	-2.461937	2.203885	1.644764
H	-2.288049	1.395178	2.138295
O	2.388470	-2.428767	-1.126847
H	1.863167	-1.777506	-1.634063
O	2.607468	1.487623	-1.165427
H	1.996321	2.027579	-0.649347
O	-3.056151	0.865215	-0.790383
H	-2.465372	0.101056	-0.665269
H	-2.972871	1.352999	0.050682
O	-1.062003	2.229067	-2.098946
H	-1.837989	1.768083	-1.710075
H	-0.503724	1.511551	-2.421402
O	0.859577	-0.374832	-2.291786
H	1.429205	0.314215	-1.889800
H	0.166099	-0.554417	-1.630429

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	1.448460
B1	F4	1.403335
B1	F2	1.405794
B1	F3	1.416731
O5	H6	0.962684
H7	O18	0.962967
H8	O16	0.973876
H9	O20	0.980793
O10	H14	0.966352
O10	H11	0.982951
O12	H13	0.981363
O12	H15	0.962482
O16	H17	0.963233
O18	H19	0.978444
O20	H21	0.965086
O22	H24	0.975838
O22	H23	0.973967
O25	H27	0.964615
O25	H26	0.982793
O28	H29	0.980232
O28	H30	0.974964

Solvation input


CPCM Dielectric	-0.12157328Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.15063805	Eh
Nuclear Repulsion	1073.24566278	Eh
Electronic Energy	-2083.39630083	Eh
One Electron Energy	-3554.03058583	Eh
Two Electron Energy	1470.63428499	Eh
Potential Energy	-2014.07754113	Eh
Kinetic Energy	1003.92690308	Eh
Virial Ratio	2.00619939

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.89306	-5.40769	-0.51463
y	11.18205	-12.65153	-1.46948
z	-12.04536	12.60408	0.55873
μ [Debye]			4.20465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15063805	Eh
Dispersion correction	-0.01359084	Eh
Final Single Point Energy	-1010.058601	Eh
CPCM Dielectric	-0.12157328	Eh
Nuclear Repulsion	1073.24566278	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF3_orca
B	-0.665856	-1.246346	0.983217
F	-1.745209	-1.104206	1.872435
F	0.252420	-0.197744	1.235751
F	-0.025779	-2.466769	1.248100
O	-1.088049	-1.142777	-0.398414
H	-1.481822	-1.960311	-0.720589
H	1.747416	-2.836733	-0.535467
H	-1.588636	2.449051	1.289239
H	2.963532	0.839075	-0.521793
O	0.111152	2.577411	0.373441
H	-0.287074	2.510350	-0.522792
O	3.416509	-0.507914	0.571543
H	3.115497	-1.238576	-0.010421
H	0.245672	1.656641	0.633842
H	2.698326	-0.411401	1.204896
O	-2.461608	2.204099	1.644302
H	-2.289132	1.399061	2.143223
O	2.389352	-2.429076	-1.126105
H	1.862914	-1.778163	-1.632559
O	2.606389	1.487248	-1.165301
H	1.995996	2.026948	-0.648117
O	-3.057905	0.866332	-0.790243
H	-2.466829	0.101676	-0.669093
H	-2.971291	1.352553	0.051386
O	-1.062641	2.230041	-2.097662
H	-1.838025	1.766115	-1.711363
H	-0.502931	1.514908	-2.422611
O	0.858323	-0.375908	-2.293230
H	1.429815	0.315502	-1.898087
H	0.170755	-0.555070	-1.626017

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	1.448405
B1	F4	1.403315
B1	F2	1.405673
B1	F3	1.416535
O5	H6	0.962920
H7	O18	0.962870
H8	O16	0.973731
H9	O20	0.980705
O10	H14	0.966293
O10	H11	0.983013
O12	H13	0.981406
O12	H15	0.962412
O16	H17	0.962682
O18	H19	0.978427
O20	H21	0.965057
O22	H24	0.975834
O22	H23	0.974036
O25	H27	0.964511
O25	H26	0.982687
O28	H29	0.980198
O28	H30	0.974691

Solvation input


CPCM Dielectric	-0.12151447Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.15060900	Eh
Nuclear Repulsion	1073.19023391	Eh
Electronic Energy	-2083.34084291	Eh
One Electron Energy	-3553.92857596	Eh
Two Electron Energy	1470.58773304	Eh
Potential Energy	-2014.07981859	Eh
Kinetic Energy	1003.92920959	Eh
Virial Ratio	2.00619705

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.88648	-5.40734	-0.52086
y	11.17867	-12.64985	-1.47118
z	-12.05180	12.60725	0.55545
μ [Debye]			4.21064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.150609	Eh
Dispersion correction	-0.01358699	Eh
Final Single Point Energy	-1010.05861378	Eh
CPCM Dielectric	-0.12151447	Eh
Nuclear Repulsion	1073.19023391	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF3_orca
B	-0.665856	-1.246346	0.983217
F	-1.745209	-1.104206	1.872435
F	0.252420	-0.197744	1.235751
F	-0.025779	-2.466769	1.248100
O	-1.088049	-1.142777	-0.398414
H	-1.481822	-1.960311	-0.720589
H	1.747416	-2.836733	-0.535467
H	-1.588636	2.449051	1.289239
H	2.963532	0.839075	-0.521793
O	0.111152	2.577411	0.373441
H	-0.287074	2.510350	-0.522792
O	3.416509	-0.507914	0.571543
H	3.115497	-1.238576	-0.010421
H	0.245672	1.656641	0.633842
H	2.698326	-0.411401	1.204896
O	-2.461608	2.204099	1.644302
H	-2.289132	1.399061	2.143223
O	2.389352	-2.429076	-1.126105
H	1.862914	-1.778163	-1.632559
O	2.606389	1.487248	-1.165301
H	1.995996	2.026948	-0.648117
O	-3.057905	0.866332	-0.790243
H	-2.466829	0.101676	-0.669093
H	-2.971291	1.352553	0.051386
O	-1.062641	2.230041	-2.097662
H	-1.838025	1.766115	-1.711363
H	-0.502931	1.514908	-2.422611
O	0.858323	-0.375908	-2.293230
H	1.429815	0.315502	-1.898087
H	0.170755	-0.555070	-1.626017

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	1.448405
B1	F4	1.403315
B1	F2	1.405673
B1	F3	1.416535
O5	H6	0.962920
H7	O18	0.962870
H8	O16	0.973731
H9	O20	0.980705
O10	H14	0.966293
O10	H11	0.983013
O12	H13	0.981406
O12	H15	0.962412
O16	H17	0.962682
O18	H19	0.978427
O20	H21	0.965057
O22	H24	0.975834
O22	H23	0.974036
O25	H27	0.964511
O25	H26	0.982687
O28	H29	0.980198
O28	H30	0.974691

Solvation input


CPCM Dielectric	-0.12151435Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.15060018	Eh
Nuclear Repulsion	1073.19023391	Eh
Electronic Energy	-2083.34083409	Eh
One Electron Energy	-3553.92798267	Eh
Two Electron Energy	1470.58714858	Eh
Potential Energy	-2014.07914424	Eh
Kinetic Energy	1003.92854406	Eh
Virial Ratio	2.00619771

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.88648	-5.40735	-0.52087
y	11.17867	-12.64981	-1.47115
z	-12.05180	12.60735	0.55555
μ [Debye]			4.21066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15060018	Eh
Dispersion correction	-0.01358699	Eh
Final Single Point Energy	-1010.05860496	Eh
CPCM Dielectric	-0.12151435	Eh
Nuclear Repulsion	1073.19023391	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497810
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results