Azinphos-ethyl_CONF280_water

Title:	Azinphos-ethyl_CONF280_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387424
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_CONF280_water
S	1.586113	1.734125	-1.361094
S	3.859963	0.432313	0.625934
P	2.166409	0.091664	-0.218893
O	2.074344	-1.116244	-1.251399
O	0.941996	-0.235164	0.763093
O	-1.002842	-1.318579	-1.601570
N	-1.042903	0.936047	-1.297216
N	-1.513368	2.061231	-0.725223
N	-2.387346	2.014059	0.158898
C	0.055925	1.179227	-2.198267
C	-2.447710	-0.408081	0.041786
C	-1.451433	-0.355348	-1.007936
C	-2.873886	0.796563	0.598972
C	-2.945389	-1.619896	0.519157
C	-3.805714	0.797814	1.637682
C	2.628817	-2.424136	-0.965585
C	0.678405	0.567893	1.932066
C	-3.861973	-1.612144	1.549195
C	-4.290374	-0.403696	2.107586
C	1.711216	-3.274927	-0.122359
C	-0.120810	-0.250335	2.911910
H	0.244914	0.296705	-2.799198
H	-0.198610	1.997278	-2.869714
H	-2.609219	-2.553303	0.089147
H	-4.128096	1.738908	2.062320
H	2.786378	-2.873918	-1.943598
H	3.604053	-2.304569	-0.489725
H	1.623490	0.882593	2.379635
H	0.136680	1.464645	1.626951
H	-4.250404	-2.546527	1.930289
H	-5.007105	-0.413568	2.917402
H	0.722492	-3.367783	-0.570182
H	2.138867	-4.275330	-0.050955
H	1.603497	-2.891928	0.891594
H	-0.333645	0.360805	3.788819
H	-1.072772	-0.577205	2.494740
H	0.436210	-1.127334	3.241551

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	2.083037
S1	C10	1.830368
S2	P3	1.922992
P3	O5	1.603216
P3	O4	1.591724
O4	C16	1.449038
O5	C17	1.442525
O6	C12	1.217148
N7	C12	1.385020
N7	N8	1.347053
N7	C10	1.441684
N8	N9	1.244079
N9	C13	1.382998
C10	H22	1.084288
C10	H23	1.088502
C11	C12	1.448194
C11	C14	1.394297
C11	C13	1.394005
C13	C15	1.395429
C14	C18	1.378827
C14	H24	1.081280
C15	H25	1.081622
C15	C19	1.378162
C16	H27	1.091707
C16	H26	1.087952
C16	C20	1.508929
C17	C21	1.506100
C17	H28	1.092035
C17	H29	1.091204
C18	H30	1.081288
C18	C19	1.398454
C19	H31	1.081482
C20	H33	1.090317
C20	H34	1.089216
C20	H32	1.089377
C21	H37	1.089982
C21	H35	1.089844
C21	H36	1.089544

Solvation input


CPCM Dielectric	-0.03489225Eh
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	-1994.76320817	Eh
Nuclear Repulsion	2350.15027121	Eh
Electronic Energy	-4344.91347938	Eh
One Electron Energy	-7417.09149374	Eh
Two Electron Energy	3072.17801436	Eh
Potential Energy	-3983.84107565	Eh
Kinetic Energy	1989.07786748	Eh
Virial Ratio	2.00285828
Dispersion correction	-0.023676275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.10656	3.45383	-2.65273
y	-15.31705	14.02086	-1.29619
z	11.80182	-10.69754	1.10428
μ [Debye]			8.01232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76320817	Eh
Final Single Point Energy	-1994.78688444
CPCM Dielectric	-0.03489225	Eh
Nuclear Repulsion	2350.15027121	Eh
Dispersion correction	-0.023676275	Eh

Report data

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