Azinphos-methyl_CONF66_water

Title:	Azinphos-methyl_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387317
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_CONF66_water
S	-1.759103	-0.735600	-1.599145
S	-3.617758	1.517309	-0.078891
P	-2.109414	0.348885	0.134689
O	-0.684381	1.026942	0.387172
O	-2.165549	-0.705889	1.339410
O	1.312305	-0.463545	-2.479995
N	0.685661	-1.371563	-0.502770
N	0.797453	-1.558805	0.826063
N	1.695249	-0.994663	1.476774
C	2.526838	0.108104	-0.518415
C	-0.494575	-1.961575	-1.075100
C	1.495987	-0.564031	-1.281497
C	2.578284	-0.132505	0.854595
C	3.426761	0.993995	-1.111183
C	3.533169	0.510528	1.644014
C	4.364648	1.628742	-0.324925
C	4.416348	1.387127	1.052185
C	-0.468050	1.890390	1.513912
C	-3.341865	-1.490272	1.558552
H	-0.255239	-2.514847	-1.982119
H	-0.914046	-2.652289	-0.349842
H	3.384802	1.182263	-2.175286
H	3.563876	0.315693	2.707615
H	5.064988	2.319600	-0.774156
H	5.156682	1.893331	1.656614
H	0.514436	2.335323	1.378191
H	-0.485277	1.329077	2.447494
H	-1.218039	2.681511	1.549888
H	-3.606434	-2.067264	0.669874
H	-4.183101	-0.857855	1.842605
H	-3.112748	-2.174318	2.371856

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	2.074851
S1	C11	1.837571
S2	P3	1.919878
P3	O5	1.602202
P3	O4	1.598195
O4	C18	1.435926
O5	C19	1.430734
O6	C12	1.216649
N7	N8	1.346608
N7	C12	1.383890
N7	C11	1.438274
N8	N9	1.244073
N9	C13	1.382090
C10	C12	1.448003
C10	C13	1.394882
C10	C14	1.395005
C11	H20	1.089071
C11	H21	1.085837
C13	C15	1.395879
C14	C16	1.378672
C14	H22	1.081444
C15	H23	1.081735
C15	C17	1.377931
C16	C17	1.399101
C16	H24	1.081466
C17	H25	1.081513
C18	H26	1.087044
C18	H27	1.089470
C18	H28	1.090711
C19	H29	1.092092
C19	H31	1.087142
C19	H30	1.090099

Solvation input


CPCM Dielectric	-0.03601611Eh
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	-1916.11720993	Eh
Nuclear Repulsion	2005.51947865	Eh
Electronic Energy	-3921.63668857	Eh
One Electron Energy	-6624.08600767	Eh
Two Electron Energy	2702.44931910	Eh
Potential Energy	-3826.96938033	Eh
Kinetic Energy	1910.85217040	Eh
Virial Ratio	2.00275534
Dispersion correction	-0.017704948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.61219	-3.57390	2.03829
y	1.03111	-1.59321	-0.56210
z	8.66854	-6.89070	1.77784
μ [Debye]			7.02166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.11720993	Eh
Final Single Point Energy	-1916.13491487
CPCM Dielectric	-0.03601611	Eh
Nuclear Repulsion	2005.51947865	Eh
Dispersion correction	-0.017704948	Eh

Report data

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