Chlorfenapyr_CONF26_octanol

Title:	Chlorfenapyr_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343176
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11BrClF3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenapyr_CONF26_octanol
Br	-3.262452	-1.868056	0.925330
Cl	6.220692	-0.516368	-0.898421
F	-2.615153	2.558862	0.558618
F	-3.021316	1.890782	-1.445931
F	-4.033796	0.981249	0.219693
O	0.665820	2.497466	0.487916
N	-0.477026	0.743519	-0.414182
N	0.273467	-3.713942	0.894683
C	0.302668	-0.339899	-0.190444
C	-1.781374	0.458526	-0.065627
C	-0.505886	-1.350968	0.284812
C	0.093443	2.046846	-0.696736
C	-1.825917	-0.841752	0.359071
C	1.755856	-0.365868	-0.386310
C	-2.866680	1.469944	-0.182094
C	2.582796	-0.575629	0.714018
C	2.323572	-0.205830	-1.648143
C	1.455365	3.669815	0.345168
C	3.958430	-0.625115	0.562269
C	3.698374	-0.244689	-1.809978
C	-0.080597	-2.652505	0.619153
C	4.503638	-0.455383	-0.700742
C	2.772477	3.438952	-0.370052
H	0.820097	1.923649	-1.501514
H	-0.677241	2.720577	-1.075907
H	2.154066	-0.695293	1.700725
H	1.693773	-0.062541	-2.516945
H	0.880612	4.458175	-0.156437
H	1.643332	4.010609	1.363891
H	4.593012	-0.789543	1.422506
H	4.131389	-0.121154	-2.793334
H	2.648114	3.189454	-1.424567
H	3.363783	4.354573	-0.326358
H	3.351916	2.647246	0.108189

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C13	1.854072
Cl2	C22	1.729471
F3	C15	1.340769
F4	C15	1.341007
F5	C15	1.327560
O6	C18	1.420620
O6	C12	1.390710
N7	C9	1.353431
N7	C10	1.379868
N7	C12	1.450494
N8	C21	1.152357
C9	C11	1.379090
C9	C14	1.466558
C10	C13	1.368603
C10	C15	1.488093
C11	C13	1.416791
C11	C21	1.409487
C12	H24	1.091270
C12	H25	1.091622
C14	C17	1.392888
C14	C16	1.392319
C16	C19	1.384863
C16	H26	1.082460
C17	H27	1.082587
C17	C20	1.384840
C18	C23	1.516450
C18	H29	1.090536
C18	H28	1.097023
C19	H30	1.081545
C19	C22	1.386094
C20	C22	1.386812
C20	H31	1.081551
C23	H34	1.091450
C23	H33	1.090832
C23	H32	1.090742

Solvation input


CPCM Dielectric	-0.02583432Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4097.01829827	Eh
Nuclear Repulsion	2591.08183427	Eh
Electronic Energy	-6688.10013254	Eh
One Electron Energy	-10828.08538745	Eh
Two Electron Energy	4139.98525491	Eh
Potential Energy	-8185.60721278	Eh
Kinetic Energy	4088.58891451	Eh
Virial Ratio	2.00206169
Dispersion correction	-0.019826054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.03463	-53.08012	0.95451
y	33.30172	-30.22158	3.08014
z	-11.63063	10.24173	-1.38891
μ [Debye]			8.92437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.01829827	Eh
Final Single Point Energy	-4097.03812432
CPCM Dielectric	-0.02583432	Eh
Nuclear Repulsion	2591.08183427	Eh
Dispersion correction	-0.019826054	Eh

Report data

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