Azinphos-methyl_CONF41_water

Title:	Azinphos-methyl_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387331
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_CONF41_water
S	-1.851066	-0.578233	-1.750040
S	-3.696210	1.276163	0.238649
P	-2.155132	0.131046	0.176032
O	-0.775490	0.792804	0.662753
O	-2.167489	-1.207388	1.044378
O	1.226634	0.074524	-2.546280
N	0.646034	-1.320820	-0.859250
N	0.773371	-1.830746	0.382116
N	1.634885	-1.393418	1.165388
C	2.396701	0.217956	-0.481277
C	-0.503435	-1.812352	-1.570551
C	1.412704	-0.306037	-1.405519
C	2.458474	-0.349008	0.791455
C	3.230223	1.284223	-0.817213
C	3.363821	0.139748	1.734589
C	4.117058	1.767038	0.121620
C	4.183246	1.194179	1.396209
C	-0.410302	2.119130	0.270514
C	-2.132642	-1.130248	2.479879
H	-0.244195	-2.087730	-2.591363
H	-0.870494	-2.693349	-1.053961
H	3.175549	1.728791	-1.801485
H	3.403276	-0.311691	2.716807
H	4.765682	2.595867	-0.126221
H	4.883475	1.583715	2.122614
H	0.472785	2.384548	0.845891
H	-1.209238	2.827669	0.489806
H	-0.175442	2.162962	-0.793799
H	-2.834718	-0.384025	2.853641
H	-1.129160	-0.895588	2.830422
H	-2.424867	-2.108056	2.851339

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	2.074918
S1	C11	1.836131
S2	P3	1.920972
P3	O4	1.605688
P3	O5	1.595488
O4	C18	1.430508
O5	C19	1.437994
O6	C12	1.216875
N7	N8	1.348046
N7	C12	1.384188
N7	C11	1.438343
N8	N9	1.243775
N9	C13	1.381636
C10	C14	1.394467
C10	C12	1.448117
C10	C13	1.394672
C11	H20	1.088621
C11	H21	1.085243
C13	C15	1.395721
C14	H22	1.081398
C14	C16	1.378765
C15	C17	1.377600
C15	H23	1.081714
C16	H24	1.081247
C16	C17	1.398973
C17	H25	1.081537
C18	H26	1.086898
C18	H27	1.090145
C18	H28	1.090799
C19	H30	1.088541
C19	H31	1.086042
C19	H29	1.090623

Solvation input


CPCM Dielectric	-0.03349924Eh
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	-1916.11699392	Eh
Nuclear Repulsion	2023.22526321	Eh
Electronic Energy	-3939.34225713	Eh
One Electron Energy	-6659.09728162	Eh
Two Electron Energy	2719.75502449	Eh
Potential Energy	-3826.97093158	Eh
Kinetic Energy	1910.85393766	Eh
Virial Ratio	2.00275430
Dispersion correction	-0.018767299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.53183	-6.62827	2.90356
y	4.34849	-4.15073	0.19776
z	7.97079	-6.52038	1.45041
μ [Debye]			8.26512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.11699392	Eh
Final Single Point Energy	-1916.13576122
CPCM Dielectric	-0.03349924	Eh
Nuclear Repulsion	2023.22526321	Eh
Dispersion correction	-0.018767299	Eh

Report data

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