Azinphos-methyl_CONF46_water

Title:	Azinphos-methyl_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387329
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H12N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Azinphos-methyl_CONF46_water
S	-1.945449	-1.382438	-1.017550
S	-3.831112	0.183045	1.106177
P	-2.152392	0.309090	0.187134
O	-1.860227	1.587993	-0.722035
O	-0.824135	0.420895	1.071100
O	1.044117	1.292544	-1.694137
N	0.755463	-0.900796	-1.152708
N	1.072990	-2.019853	-0.474932
N	2.001677	-2.027959	0.352586
C	2.457761	0.317379	-0.061750
C	-0.421388	-1.054568	-1.972743
C	1.381503	0.328691	-1.031520
C	2.721884	-0.875714	0.609076
C	3.205249	1.460786	0.216110
C	3.733025	-0.932752	1.569091
C	4.205169	1.397444	1.163596
C	4.466201	0.202126	1.841069
C	-2.792732	1.971647	-1.739475
C	-0.651532	-0.439433	2.204088
H	-0.543898	-0.183154	-2.607142
H	-0.309872	-1.926939	-2.615548
H	3.001223	2.385437	-0.306267
H	3.926193	-1.863937	2.084717
H	4.792627	2.277937	1.384721
H	5.252360	0.168418	2.583033
H	-3.742325	2.276571	-1.300619
H	-2.966010	1.161267	-2.448890
H	-2.348547	2.813430	-2.262672
H	-0.791160	-1.488397	1.939532
H	-1.347002	-0.173199	2.999084
H	0.367233	-0.292176	2.552531

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	C11	1.828293
S1	P3	2.086949
S2	P3	1.917975
P3	O4	1.596102
P3	O5	1.599426
O4	C18	1.432459
O5	C19	1.433045
O6	C12	1.217334
N7	N8	1.346288
N7	C12	1.385009
N7	C11	1.442595
N8	N9	1.243910
N9	C13	1.382806
C10	C14	1.394032
C10	C12	1.448763
C10	C13	1.394001
C11	H21	1.089342
C11	H20	1.084819
C13	C15	1.395453
C14	C16	1.378979
C14	H22	1.081427
C15	C17	1.378212
C15	H23	1.081799
C16	C17	1.398532
C16	H24	1.081328
C17	H25	1.081523
C18	H26	1.089633
C18	H28	1.086110
C18	H27	1.090876
C19	H31	1.086729
C19	H29	1.090785
C19	H30	1.089301

Solvation input


CPCM Dielectric	-0.03594686Eh
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	-1916.11841331	Eh
Nuclear Repulsion	2002.99873405	Eh
Electronic Energy	-3919.11714736	Eh
One Electron Energy	-6618.90411770	Eh
Two Electron Energy	2699.78697035	Eh
Potential Energy	-3826.97013712	Eh
Kinetic Energy	1910.85172381	Eh
Virial Ratio	2.00275620
Dispersion correction	-0.017948911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.02683	-4.63443	2.39240
y	4.99712	-4.78599	0.21114
z	1.52262	-1.62940	-0.10678
μ [Debye]			6.11066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.11841331	Eh
Final Single Point Energy	-1916.13636222
CPCM Dielectric	-0.03594686	Eh
Nuclear Repulsion	2002.99873405	Eh
Dispersion correction	-0.017948911	Eh

Report data

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