Azinphos-ethyl_CONF436_water

Title:	Azinphos-ethyl_CONF436_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387398
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_CONF436_water
S	1.023870	0.825976	-1.025265
S	3.729283	-0.832132	-1.758515
P	2.647280	-0.255933	-0.278922
O	2.056073	-1.362817	0.708120
O	3.333775	0.627882	0.858001
O	-1.970733	2.200742	-0.941347
N	-1.173416	0.706979	0.559927
N	-1.259278	-0.402350	1.315925
N	-2.330905	-1.030128	1.403651
C	0.137990	1.300202	0.508966
C	-3.434243	0.525272	-0.098876
C	-2.180042	1.235420	-0.229370
C	-3.455193	-0.603334	0.721552
C	-4.586814	0.925601	-0.775024
C	-4.630642	-1.342365	0.866729
C	1.347558	-2.506464	0.193450
C	4.350907	1.610161	0.574541
C	-5.745122	0.193907	-0.621905
C	-5.765300	-0.940441	0.196464
C	0.914626	-3.349769	1.363710
C	3.821699	2.831918	-0.136811
H	0.054835	2.382914	0.522833
H	0.689085	0.992766	1.392467
H	-4.569937	1.800688	-1.410107
H	-4.633360	-2.218375	1.500965
H	0.485760	-2.172991	-0.389694
H	2.008337	-3.067471	-0.470213
H	4.747684	1.875630	1.552326
H	5.152779	1.140746	0.001895
H	-6.645146	0.496903	-1.139015
H	-6.680674	-1.506541	0.302334
H	0.350256	-4.205730	0.995219
H	1.770636	-3.727993	1.922343
H	0.272305	-2.791443	2.043705
H	3.540190	2.622346	-1.168069
H	2.961936	3.258971	0.380128
H	4.608066	3.586761	-0.156911

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	2.088783
S1	C10	1.833995
S2	P3	1.921440
P3	O4	1.596549
P3	O5	1.595305
O4	C16	1.440419
O5	C17	1.442144
O6	C12	1.217608
N7	C10	1.440242
N7	C12	1.384029
N7	N8	1.345183
N8	N9	1.245064
N9	C13	1.382547
C10	H22	1.085989
C10	H23	1.085724
C11	C12	1.447190
C11	C14	1.394941
C11	C13	1.395454
C13	C15	1.396039
C14	H24	1.081385
C14	C18	1.378586
C15	H25	1.081506
C15	C19	1.377769
C16	C20	1.506022
C16	H26	1.092683
C16	H27	1.091699
C17	H28	1.088104
C17	C21	1.509561
C17	H29	1.091454
C18	H30	1.081320
C18	C19	1.398885
C19	H31	1.081475
C20	H32	1.089481
C20	H33	1.089898
C20	H34	1.089356
C21	H36	1.090318
C21	H37	1.090213
C21	H35	1.089340

Solvation input


CPCM Dielectric	-0.03400232Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1994.76475372	Eh
Nuclear Repulsion	2220.74850103	Eh
Electronic Energy	-4215.51325474	Eh
One Electron Energy	-7158.08353548	Eh
Two Electron Energy	2942.57028074	Eh
Potential Energy	-3983.84105546	Eh
Kinetic Energy	1989.07630174	Eh
Virial Ratio	2.00285985
Dispersion correction	-0.018828434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.55975	-3.84881	-2.28906
y	-1.28063	1.41061	0.12998
z	6.08796	-4.75787	1.33009
μ [Debye]			6.73737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76475372	Eh
Final Single Point Energy	-1994.78358215
CPCM Dielectric	-0.03400232	Eh
Nuclear Repulsion	2220.74850103	Eh
Dispersion correction	-0.018828434	Eh

Report data

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