pyraflufen-ethyl_CONF164_water

Title:	pyraflufen-ethyl_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362630
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2F3N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyraflufen-ethyl_CONF164_water
Cl	-1.286386	1.341081	-0.435651
Cl	4.878151	-1.928747	-0.081760
F	0.192275	-3.619344	-0.672672
F	-4.491487	2.039538	-0.728277
F	-5.938503	0.464269	-0.975963
O	3.523768	0.370108	0.975913
O	-4.254488	0.139095	0.378468
O	1.804451	3.388599	0.231345
O	2.671525	1.847912	-1.151089
N	-3.069856	-1.817560	0.834253
N	-1.832914	-2.297881	0.860372
C	-1.040473	-1.325222	0.440352
C	0.407763	-1.494756	0.323424
C	-1.799802	-0.175592	0.155398
C	-3.096317	-0.542022	0.422650
C	1.267682	-0.481432	0.745517
C	0.977387	-2.635336	-0.220595
C	2.643341	-0.586547	0.608116
C	2.343304	-2.789128	-0.338176
C	3.171452	-1.762696	0.075178
C	-4.201525	-2.613253	1.258173
C	3.033499	1.665942	1.218760
C	-4.628817	0.706968	-0.824548
C	2.484693	2.294327	-0.047165
C	1.259063	4.163661	-0.857041
C	2.286880	5.094560	-1.454212
H	0.833157	0.394593	1.206741
H	2.753857	-3.694229	-0.765800
H	-4.984113	-2.590522	0.504091
H	-4.600147	-2.252565	2.204264
H	-3.862148	-3.635989	1.382185
H	2.297223	1.696166	2.026532
H	3.889514	2.258040	1.550097
H	-4.072583	0.328552	-1.683756
H	0.443160	4.724953	-0.406441
H	0.834798	3.500878	-1.612034
H	1.803345	5.711643	-2.211855
H	2.706373	5.760825	-0.700709
H	3.101273	4.555220	-1.936665

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	C14	1.706819
Cl2	C20	1.721924
F3	C17	1.337552
F4	C23	1.343082
F5	C23	1.340562
O6	C22	1.406600
O6	C18	1.351153
O7	C15	1.344333
O7	C23	1.381973
O8	C25	1.443175
O8	C24	1.318229
O9	C24	1.205338
N10	C15	1.340565
N10	N11	1.327183
N10	C21	1.446897
N11	C12	1.323044
C12	C13	1.462806
C12	C14	1.406922
C13	C16	1.394435
C13	C17	1.386128
C14	C15	1.373552
C16	C18	1.386494
C16	H27	1.081184
C17	C19	1.379568
C18	C20	1.395081
C19	C20	1.382119
C19	H28	1.081954
C21	H31	1.084686
C21	H30	1.088156
C21	H29	1.087014
C22	H32	1.093394
C22	H33	1.092303
C22	C24	1.516121
C23	H34	1.091253
C25	H36	1.090549
C25	C26	1.509832
C25	H35	1.088020
C26	H37	1.090239
C26	H39	1.089442
C26	H38	1.089794

Solvation input


CPCM Dielectric	-0.04211832Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2209.91943526	Eh
Nuclear Repulsion	2787.36162054	Eh
Electronic Energy	-4997.28105580	Eh
One Electron Energy	-8586.67321632	Eh
Two Electron Energy	3589.39216052	Eh
Potential Energy	-4413.61651111	Eh
Kinetic Energy	2203.69707585	Eh
Virial Ratio	2.00282360
Dispersion correction	-0.020474970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.98676	-7.65767	-1.67091
y	17.55068	-16.34507	1.20562
z	2.74634	-2.03157	0.71477
μ [Debye]			5.54342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91943526	Eh
Final Single Point Energy	-2209.93991023
CPCM Dielectric	-0.04211832	Eh
Nuclear Repulsion	2787.36162054	Eh
Dispersion correction	-0.020474970	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License