pyraflufen-ethyl_CONF15_water

Title:	pyraflufen-ethyl_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362633
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_CONF15_water
Cl	-2.173516	-2.711680	-0.835450
Cl	4.694110	-1.812036	0.763789
F	-0.235243	-2.379179	1.532537
F	-5.342406	0.290146	0.844794
F	-5.021617	-1.806701	0.472556
O	3.818993	0.364678	-0.868110
O	-4.398765	-0.328780	-1.084544
O	3.106031	2.580334	0.356787
O	2.844666	3.738053	-1.546409
N	-2.618943	1.082523	-0.426842
N	-1.331687	1.017528	-0.118264
C	-0.990043	-0.259865	-0.171390
C	0.397699	-0.664559	0.053403
C	-2.101745	-1.040357	-0.523298
C	-3.126978	-0.137948	-0.670454
C	1.433132	0.047884	-0.551158
C	0.733056	-1.716128	0.888140
C	2.762359	-0.281177	-0.332418
C	2.043188	-2.087006	1.109692
C	3.051209	-1.368796	0.495290
C	-3.313136	2.351031	-0.395378
C	3.601616	1.489970	-1.683225
C	-5.334992	-0.644087	-0.125565
C	3.134138	2.729368	-0.948626
C	2.579094	3.651061	1.167148
C	1.068991	3.653354	1.173089
H	1.161695	0.861154	-1.210579
H	2.272882	-2.914761	1.767299
H	-4.164980	2.325466	-1.068006
H	-2.628264	3.123685	-0.730759
H	-3.651573	2.585356	0.611510
H	4.565419	1.721291	-2.140801
H	2.904391	1.285999	-2.501628
H	-6.307673	-0.708070	-0.606017
H	2.984671	4.606554	0.833669
H	2.968325	3.450777	2.163011
H	0.724121	4.429462	1.856978
H	0.648431	3.867283	0.191300
H	0.671547	2.701815	1.524246

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	1.701737
Cl2	C20	1.722695
F3	C17	1.338838
F4	C23	1.347013
F5	C23	1.344479
O6	C18	1.349285
O6	C22	1.406395
O7	C15	1.351048
O7	C23	1.376801
O8	C25	1.442499
O8	C24	1.314193
O9	C24	1.207719
N10	C15	1.344245
N10	N11	1.325320
N10	C21	1.446377
N11	C12	1.323358
C12	C13	1.462921
C12	C14	1.403171
C13	C16	1.394701
C13	C17	1.383852
C14	C15	1.373717
C16	C18	1.386713
C16	H27	1.081629
C17	C19	1.379522
C18	C20	1.396943
C19	C20	1.381818
C19	H28	1.081843
C21	H30	1.085599
C21	H29	1.085689
C21	H31	1.087783
C22	H33	1.094308
C22	H32	1.091697
C22	C24	1.514688
C23	H34	1.086755
C25	H36	1.087822
C25	C26	1.510116
C25	H35	1.090260
C26	H37	1.090405
C26	H38	1.089287
C26	H39	1.089357

Solvation input


CPCM Dielectric	-0.03740789Eh
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	-2209.91998469	Eh
Nuclear Repulsion	2805.09855734	Eh
Electronic Energy	-5015.01854204	Eh
One Electron Energy	-8622.56577867	Eh
Two Electron Energy	3607.54723663	Eh
Potential Energy	-4413.63523044	Eh
Kinetic Energy	2203.71524575	Eh
Virial Ratio	2.00281558
Dispersion correction	-0.021300034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.64173	-10.51738	-1.87565
y	35.54845	-34.16857	1.37987
z	-1.75208	1.49877	-0.25331
μ [Debye]			5.95360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91998469	Eh
Final Single Point Energy	-2209.94128473
CPCM Dielectric	-0.03740789	Eh
Nuclear Repulsion	2805.09855734	Eh
Dispersion correction	-0.021300034	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License