Azinphos-ethyl_CONF345_water

Title:	Azinphos-ethyl_CONF345_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387412
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_water
S	1.597371	1.555309	-1.526653
S	3.822780	0.523597	0.658436
P	2.134436	0.090243	-0.151837
O	2.033264	-1.251395	-1.005678
O	0.898795	-0.089422	0.851172
O	-1.022094	-1.476089	-1.382120
N	-1.037470	0.799381	-1.348117
N	-1.484317	1.989655	-0.903147
N	-2.345073	2.057881	-0.007507
C	0.054370	0.921504	-2.281546
C	-2.443261	-0.360464	0.152222
C	-1.456653	-0.443945	-0.905106
C	-2.842386	0.906309	0.575452
C	-2.952570	-1.501509	0.770454
C	-3.754798	1.041342	1.622586
C	2.132574	-2.545133	-0.360379
C	0.678210	0.797246	1.966092
C	-3.849575	-1.361335	1.808412
C	-4.248462	-0.090637	2.234536
C	2.234864	-3.595681	-1.432067
C	-0.125042	0.071987	3.012939
H	0.229337	-0.029023	-2.772892
H	-0.197411	1.657882	-3.042659
H	-2.639769	-2.483923	0.444497
H	-4.055569	2.029652	1.943050
H	3.012479	-2.558958	0.286288
H	1.249301	-2.705199	0.258626
H	1.639750	1.114781	2.374764
H	0.155902	1.685614	1.606784
H	-4.246221	-2.239681	2.298778
H	-4.950024	0.003569	3.052158
H	1.357643	-3.593237	-2.079222
H	3.125852	-3.461425	-2.044663
H	2.297298	-4.575470	-0.958692
H	-0.282859	0.739835	3.859777
H	-1.103669	-0.234045	2.643830
H	0.402476	-0.809842	3.376697

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	2.079658
S1	C10	1.830963
S2	P3	1.922198
P3	O5	1.601598
P3	O4	1.593510
O4	C16	1.449148
O5	C17	1.441487
O6	C12	1.217253
N7	N8	1.347005
N7	C12	1.384858
N7	C10	1.441637
N8	N9	1.244077
N9	C13	1.383213
C10	H22	1.084221
C10	H23	1.088549
C11	C14	1.394127
C11	C12	1.448553
C11	C13	1.393965
C13	C15	1.395428
C14	C18	1.378994
C14	H24	1.081309
C15	H25	1.081627
C15	C19	1.378246
C16	H26	1.092063
C16	H27	1.090394
C16	C20	1.504204
C17	C21	1.505690
C17	H28	1.091971
C17	H29	1.091378
C18	C19	1.398344
C18	H30	1.081332
C19	H31	1.081466
C20	H34	1.089940
C20	H33	1.089568
C20	H32	1.090107
C21	H37	1.090054
C21	H35	1.089982
C21	H36	1.089774

Solvation input


CPCM Dielectric	-0.03455076Eh
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	-1994.76436193	Eh
Nuclear Repulsion	2341.36516847	Eh
Electronic Energy	-4336.12953040	Eh
One Electron Energy	-7399.35472245	Eh
Two Electron Energy	3063.22519205	Eh
Potential Energy	-3983.84365718	Eh
Kinetic Energy	1989.07929524	Eh
Virial Ratio	2.00285814
Dispersion correction	-0.023161656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.78677	2.87993	-2.90684
y	-14.76961	13.59828	-1.17133
z	10.32508	-8.99035	1.33473
μ [Debye]			8.65826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76436193	Eh
Final Single Point Energy	-1994.78752359
CPCM Dielectric	-0.03455076	Eh
Nuclear Repulsion	2341.36516847	Eh
Dispersion correction	-0.023161656	Eh

Report data

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