Azinphos-ethyl_CONF424_water

Title:	Azinphos-ethyl_CONF424_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387399
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_CONF424_water
S	1.150703	1.024738	-1.536315
S	3.531973	-1.215675	-1.196607
P	2.196513	-0.217556	-0.235624
O	1.012738	-1.030093	0.462047
O	2.717078	0.678480	0.983591
O	-1.972704	1.402056	-2.077813
N	-1.089970	1.294940	0.003042
N	-1.081110	0.906867	1.290047
N	-1.999456	0.202605	1.748395
C	0.092708	2.003522	-0.415059
C	-3.118033	0.158643	-0.405385
C	-2.060592	0.992373	-0.935076
C	-3.033224	-0.220654	0.934455
C	-4.174622	-0.287374	-1.199099
C	-4.003676	-1.058445	1.487388
C	1.307515	-2.037484	1.460285
C	4.031050	1.272631	1.007446
C	-5.128829	-1.114073	-0.646278
C	-5.040039	-1.501358	0.695315
C	0.085684	-2.897794	1.644385
C	4.190902	2.388659	0.005142
H	-0.175717	2.897277	-0.975113
H	0.642701	2.310241	0.470246
H	-4.238678	0.009473	-2.237016
H	-3.924641	-1.351242	2.525628
H	2.156404	-2.639481	1.128380
H	1.583701	-1.541320	2.391640
H	4.144726	1.643726	2.024275
H	4.777703	0.492839	0.847613
H	-5.950611	-1.468875	-1.252983
H	-5.792770	-2.155812	1.113249
H	0.305873	-3.666444	2.385080
H	-0.765313	-2.321028	2.006335
H	-0.196101	-3.397368	0.717671
H	3.418266	3.148948	0.120567
H	5.157539	2.866336	0.167008
H	4.173045	2.024308	-1.021929

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	C10	1.826085
S1	P3	2.080579
S2	P3	1.924366
P3	O5	1.600111
P3	O4	1.596335
O4	C16	1.448520
O5	C17	1.442258
O6	C12	1.217133
N7	N8	1.344270
N7	C12	1.383372
N7	C10	1.440703
N8	N9	1.244760
N9	C13	1.382144
C10	H23	1.086432
C10	H22	1.088352
C11	C13	1.395073
C11	C12	1.447018
C11	C14	1.394738
C13	C15	1.396211
C14	C18	1.378243
C14	H24	1.081431
C15	H25	1.081628
C15	C19	1.377534
C16	C20	1.505622
C16	H27	1.090816
C16	H26	1.092325
C17	H28	1.088382
C17	C21	1.508537
C17	H29	1.091381
C18	C19	1.399194
C18	H30	1.081342
C19	H31	1.081473
C20	H32	1.089924
C20	H34	1.089851
C20	H33	1.089891
C21	H36	1.090304
C21	H37	1.089929
C21	H35	1.090105

Solvation input


CPCM Dielectric	-0.03489640Eh
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	-1994.76358209	Eh
Nuclear Repulsion	2274.79320859	Eh
Electronic Energy	-4269.55679068	Eh
One Electron Energy	-7266.70303632	Eh
Two Electron Energy	2997.14624564	Eh
Potential Energy	-3983.84928266	Eh
Kinetic Energy	1989.08570058	Eh
Virial Ratio	2.00285452
Dispersion correction	-0.020065636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.26783	-4.70200	-1.43417
y	-3.00349	3.13203	0.12855
z	10.40307	-8.24082	2.16226
μ [Debye]			6.60315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76358209	Eh
Final Single Point Energy	-1994.78364772
CPCM Dielectric	-0.0348964	Eh
Nuclear Repulsion	2274.79320859	Eh
Dispersion correction	-0.020065636	Eh

Report data

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