Azinphos-ethyl_CONF256_water

Title:	Azinphos-ethyl_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387427
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_CONF256_water
S	1.560109	1.605356	-1.734926
S	3.691548	0.676261	0.617917
P	1.903083	0.438372	-0.043789
O	1.452291	-1.039504	-0.454406
O	0.708355	0.872064	0.917083
O	-1.231503	-1.524560	-1.794089
N	-1.031904	0.728206	-1.503405
N	-1.400242	1.898561	-0.948001
N	-2.212070	1.934421	-0.007364
C	0.045850	0.866363	-2.454178
C	-2.446826	-0.478235	-0.050171
C	-1.535671	-0.520615	-1.176253
C	-2.736528	0.764696	0.509869
C	-2.996252	-1.639279	0.492727
C	-3.577533	0.855739	1.619598
C	2.293508	-1.870574	-1.284665
C	0.678821	0.564616	2.329708
C	-3.823135	-1.543142	1.591922
C	-4.111843	-0.295977	2.155166
C	2.954607	-2.938461	-0.453295
C	0.322730	-0.873459	2.607671
H	0.270128	-0.101757	-2.887407
H	-0.239175	1.543364	-3.258340
H	-2.768428	-2.603711	0.059956
H	-3.796180	1.826603	2.043313
H	1.635950	-2.302651	-2.037116
H	3.036731	-1.263366	-1.805739
H	1.640115	0.829865	2.773351
H	-0.076175	1.234379	2.736609
H	-4.251385	-2.437588	2.023013
H	-4.761657	-0.236026	3.017475
H	3.615394	-2.505479	0.296242
H	2.218008	-3.565393	0.047700
H	3.553113	-3.578208	-1.101744
H	1.096831	-1.565296	2.276718
H	0.208720	-0.999786	3.684291
H	-0.621416	-1.149817	2.138458

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	1.832052
S1	P3	2.083129
S2	P3	1.921732
P3	O5	1.593342
P3	O4	1.598730
O4	C16	1.444871
O5	C17	1.445997
O6	C12	1.217434
N7	C10	1.443818
N7	N8	1.346803
N7	C12	1.385772
N8	N9	1.243040
N9	C13	1.382332
C10	H22	1.084087
C10	H23	1.089149
C11	C14	1.394500
C11	C12	1.449158
C11	C13	1.393718
C13	C15	1.395377
C14	C18	1.378843
C14	H24	1.081353
C15	H25	1.081627
C15	C19	1.377959
C16	H27	1.092062
C16	H26	1.088694
C16	C20	1.506191
C17	H28	1.091450
C17	C21	1.507357
C17	H29	1.088196
C18	C19	1.398577
C18	H30	1.081328
C19	H31	1.081401
C20	H32	1.088999
C20	H33	1.089320
C20	H34	1.089941
C21	H36	1.089985
C21	H35	1.089679
C21	H37	1.089929

Solvation input


CPCM Dielectric	-0.03436252Eh
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	-1994.75951494	Eh
Nuclear Repulsion	2365.47219234	Eh
Electronic Energy	-4360.23170728	Eh
One Electron Energy	-7447.80980302	Eh
Two Electron Energy	3087.57809574	Eh
Potential Energy	-3983.85891880	Eh
Kinetic Energy	1989.09940386	Eh
Virial Ratio	2.00284556
Dispersion correction	-0.023832645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09114	-1.05350	-2.14465
y	-17.15423	15.52990	-1.62433
z	9.92106	-9.06059	0.86047
μ [Debye]			7.17957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.75951494	Eh
Final Single Point Energy	-1994.78334758
CPCM Dielectric	-0.03436252	Eh
Nuclear Repulsion	2365.47219234	Eh
Dispersion correction	-0.023832645	Eh

Report data

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