florpyrauxifen_CONF12_water

Title:	florpyrauxifen_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377848
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H8Cl2F2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
florpyrauxifen_CONF12_water
Cl	4.906372	-0.583555	0.110008
Cl	-5.358619	1.005277	-0.814540
F	-1.517209	-1.651061	0.989279
F	0.307420	-2.266026	-0.900646
O	-4.154431	-1.260367	0.640439
O	2.692677	3.179692	0.380618
O	4.392756	2.031109	1.259132
N	1.258344	1.005370	0.162672
N	2.975431	-2.665500	-0.701039
C	-0.947738	0.215219	-0.326449
C	0.501019	-0.028596	-0.186079
C	-1.900400	-0.610683	0.246436
C	1.065461	-1.250870	-0.473567
C	-1.397568	1.329280	-1.032111
C	2.441233	-1.476959	-0.380418
C	-3.266210	-0.394470	0.105109
C	2.569106	0.849193	0.264557
C	3.201073	-0.364538	0.021368
C	-2.747218	1.584992	-1.184983
C	-3.671948	0.722475	-0.616409
C	3.329827	2.064006	0.691823
C	-4.565223	-0.945652	1.972482
H	-0.677927	1.997500	-1.483522
H	-3.077049	2.448271	-1.745099
H	2.381642	-3.468542	-0.816430
H	3.938933	-2.857563	-0.488057
H	-5.034749	0.038460	2.027117
H	-3.725871	-0.978078	2.669709
H	-5.293514	-1.699230	2.262172
H	3.206539	3.941670	0.690312

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.721589
Cl2	C20	1.721654
F3	C12	1.334555
F4	C13	1.336998
O5	C16	1.351034
O5	C22	1.429033
O6	H30	0.969832
O6	C21	1.321955
O7	C21	1.205297
N8	C11	1.328252
N8	C17	1.323960
N9	H26	1.005279
N9	H25	1.005374
N9	C15	1.341937
C10	C14	1.393355
C10	C12	1.384874
C10	C11	1.475821
C11	C13	1.376662
C12	C16	1.390021
C13	C15	1.397334
C14	C19	1.382141
C14	H23	1.080821
C15	C18	1.405798
C16	C20	1.390244
C17	C21	1.495668
C17	C18	1.389844
C19	H24	1.080634
C19	C20	1.386484
C22	H27	1.091749
C22	H28	1.091645
C22	H29	1.087294

Solvation input


CPCM Dielectric	-0.03574293Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1955.60787342	Eh
Nuclear Repulsion	2072.56782058	Eh
Electronic Energy	-4028.17569400	Eh
One Electron Energy	-6811.73728459	Eh
Two Electron Energy	2783.56159059	Eh
Potential Energy	-3905.97116715	Eh
Kinetic Energy	1950.36329373	Eh
Virial Ratio	2.00268903
Dispersion correction	-0.013988140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.92437	6.14182	0.21745
y	2.56866	-3.11625	-0.54759
z	3.83514	-4.09630	-0.26116
μ [Debye]			1.63811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1955.60787342	Eh
Final Single Point Energy	-1955.62186156
CPCM Dielectric	-0.03574293	Eh
Nuclear Repulsion	2072.56782058	Eh
Dispersion correction	-0.013988140	Eh

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