Azinphos-methyl_CONF39_water

Title:	Azinphos-methyl_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387333
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_CONF39_water
S	-1.818409	-0.561649	-1.741027
S	-3.702547	1.275906	0.216963
P	-2.170915	0.116651	0.188000
O	-0.801281	0.758440	0.724461
O	-2.218316	-1.237472	1.029796
O	1.233813	0.087712	-2.567612
N	0.682228	-1.286550	-0.853096
N	0.823695	-1.773675	0.395655
N	1.693631	-1.321997	1.161093
C	2.438028	0.258041	-0.524391
C	-0.472229	-1.793494	-1.545274
C	1.438549	-0.277674	-1.425087
C	2.515109	-0.286672	0.757712
C	3.272007	1.313574	-0.892548
C	3.433587	0.218267	1.679790
C	4.174281	1.809568	0.024466
C	4.253416	1.262070	1.309643
C	-0.416272	2.084961	0.353690
C	-2.278190	-1.192320	2.465875
H	-0.219629	-2.090554	-2.561730
H	-0.835109	-2.664071	-1.007637
H	3.206259	1.738678	-1.884771
H	3.484143	-0.213124	2.670640
H	4.824295	2.629589	-0.248937
H	4.964780	1.662840	2.018992
H	-1.137982	2.816406	0.716188
H	-0.317609	2.181724	-0.727700
H	0.548386	2.271475	0.818541
H	-1.299210	-0.963549	2.886285
H	-2.593217	-2.178595	2.796125
H	-3.005057	-0.454820	2.809625

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	2.074969
S1	C11	1.835201
S2	P3	1.921095
P3	O4	1.604862
P3	O5	1.595154
O4	C18	1.430161
O5	C19	1.438036
O6	C12	1.216876
N7	N8	1.347844
N7	C12	1.384567
N7	C11	1.438358
N8	N9	1.243663
N9	C13	1.381825
C10	C14	1.394708
C10	C12	1.448172
C10	C13	1.395149
C11	H20	1.088685
C11	H21	1.085652
C13	C15	1.395992
C14	H22	1.081454
C14	C16	1.378776
C15	C17	1.377916
C15	H23	1.081868
C16	H24	1.081528
C16	C17	1.399177
C17	H25	1.081587
C18	H28	1.086940
C18	H26	1.089625
C18	H27	1.090184
C19	H29	1.089717
C19	H30	1.086759
C19	H31	1.091057

Solvation input


CPCM Dielectric	-0.03393183Eh
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	-1916.11758848	Eh
Nuclear Repulsion	2017.04280489	Eh
Electronic Energy	-3933.16039337	Eh
One Electron Energy	-6646.74939456	Eh
Two Electron Energy	2713.58900119	Eh
Potential Energy	-3826.96454799	Eh
Kinetic Energy	1910.84695951	Eh
Virial Ratio	2.00275827
Dispersion correction	-0.018537942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.23367	-6.35515	2.87852
y	4.14342	-3.97193	0.17149
z	8.01293	-6.54948	1.46345
μ [Debye]			8.21948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.11758848	Eh
Final Single Point Energy	-1916.13612642
CPCM Dielectric	-0.03393183	Eh
Nuclear Repulsion	2017.04280489	Eh
Dispersion correction	-0.018537942	Eh

Report data

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