Azinphos-ethyl_CONF345_octanol

Title:	Azinphos-ethyl_CONF345_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387454
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF345_octanol
S	1.599521	1.564120	-1.539609
S	3.916916	0.576847	0.556913
P	2.196377	0.121023	-0.166317
O	2.057871	-1.227998	-1.000175
O	1.006209	-0.046159	0.894888
O	-1.071007	-1.516069	-1.401152
N	-1.013029	0.757569	-1.274822
N	-1.425051	1.940021	-0.783583
N	-2.297612	2.000546	0.101021
C	0.051049	0.889911	-2.239698
C	-2.486430	-0.416364	0.148855
C	-1.478098	-0.491375	-0.891666
C	-2.858189	0.845290	0.611928
C	-3.060925	-1.562606	0.696094
C	-3.808488	0.969502	1.627040
C	2.139833	-2.519707	-0.354751
C	0.831869	0.863085	1.998325
C	-3.998647	-1.433396	1.699173
C	-4.371168	-0.167895	2.163914
C	2.200247	-3.574124	-1.427530
C	-0.038782	0.200417	3.035755
H	0.230758	-0.066406	-2.718772
H	-0.238113	1.608220	-3.005955
H	-2.769905	-2.540487	0.336559
H	-4.084481	1.955560	1.977181
H	3.030327	-2.553968	0.277957
H	1.263891	-2.661457	0.279878
H	1.807231	1.114468	2.421328
H	0.377252	1.785055	1.628973
H	-4.449895	-2.317171	2.129822
H	-5.107307	-0.082566	2.952250
H	1.315612	-3.545869	-2.064137
H	3.086862	-3.463515	-2.052242
H	2.242278	-4.556486	-0.956886
H	-0.185304	0.890651	3.866837
H	-1.021323	-0.059100	2.641910
H	0.429898	-0.701488	3.429675

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.079591
S1	C10	1.828236
S2	P3	1.921221
P3	O5	1.603311
P3	O4	1.591968
O4	C16	1.446306
O5	C17	1.440379
O6	C12	1.214618
N7	N8	1.345091
N7	C12	1.386708
N7	C10	1.442485
N8	N9	1.244006
N9	C13	1.381987
C10	H22	1.084596
C10	H23	1.089372
C11	C14	1.394054
C11	C12	1.450877
C11	C13	1.394422
C13	C15	1.396048
C14	C18	1.379197
C14	H24	1.081762
C15	H25	1.082165
C15	C19	1.377866
C16	H26	1.092919
C16	H27	1.090927
C16	C20	1.505423
C17	C21	1.507787
C17	H28	1.092454
C17	H29	1.092303
C18	C19	1.398660
C18	H30	1.081731
C19	H31	1.081968
C20	H34	1.090095
C20	H33	1.090223
C20	H32	1.090250
C21	H37	1.090076
C21	H36	1.089885
C21	H35	1.090224

Solvation input


CPCM Dielectric	-0.02862715Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1994.77026736	Eh
Nuclear Repulsion	2330.50994310	Eh
Electronic Energy	-4325.28021046	Eh
One Electron Energy	-7377.50080225	Eh
Two Electron Energy	3052.22059179	Eh
Potential Energy	-3983.83701867	Eh
Kinetic Energy	1989.06675131	Eh
Virial Ratio	2.00286743
Dispersion correction	-0.022698336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.08715	3.21822	-2.86894
y	-14.49793	13.28227	-1.21566
z	10.27455	-9.04708	1.22748
μ [Debye]			8.51230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.77026736	Eh
Final Single Point Energy	-1994.79296569
CPCM Dielectric	-0.02862715	Eh
Nuclear Repulsion	2330.5099431	Eh
Dispersion correction	-0.022698336	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License