Azamethiphos_CONF22_water

Title:	Azamethiphos_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387573
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H10ClN2O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Azamethiphos_CONF22_water
Cl	-4.727730	0.570558	-1.564862
S	2.635309	-0.023312	1.497611
P	2.320930	0.802535	-0.385480
O	-0.696308	-2.391946	-0.300598
O	1.616889	-0.307758	-1.285242
O	1.082305	1.788430	-0.281931
O	1.174451	-2.943606	0.834183
O	3.615684	1.326002	-0.872951
N	0.044916	-0.958729	1.215787
N	-1.677820	0.723189	0.946255
C	-1.088413	-0.401548	0.650724
C	0.938916	-0.323909	2.134309
C	-1.534051	-1.318880	-0.287577
C	0.285873	-2.168647	0.622288
C	-2.664508	-1.080577	-1.015650
C	-3.289761	0.132970	-0.719326
C	-2.783945	0.989669	0.245703
C	2.428683	-1.302054	-1.932321
C	1.164300	2.975771	0.519829
H	0.491107	0.614996	2.447825
H	1.086752	-0.941299	3.019130
H	-3.045886	-1.769332	-1.756882
H	-3.286713	1.921492	0.469151
H	3.094293	-1.801493	-1.227555
H	3.015532	-0.856329	-2.733914
H	1.744826	-2.033914	-2.352181
H	1.382576	2.738003	1.561531
H	0.193660	3.458680	0.461542
H	1.926556	3.651480	0.134496

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.724578
S2	C12	1.836707
S2	P3	2.080118
P3	O8	1.479200
P3	O6	1.586475
P3	O5	1.593109
O4	C13	1.361416
O4	C14	1.366111
O5	C18	1.437479
O6	C19	1.435033
O7	C14	1.197928
N9	C12	1.430355
N9	C14	1.369015
N9	C11	1.383539
N10	C17	1.336150
N10	C11	1.303753
C11	C13	1.385821
C12	H21	1.089006
C12	H20	1.086447
C13	C15	1.365581
C15	C16	1.396941
C15	H22	1.081322
C16	C17	1.386025
C17	H23	1.082127
C18	H25	1.088859
C18	H26	1.086076
C18	H24	1.090491
C19	H29	1.089081
C19	H27	1.090560
C19	H28	1.085698

Solvation input


CPCM Dielectric	-0.04194556Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2034.60389179	Eh
Nuclear Repulsion	2044.53943510	Eh
Electronic Energy	-4079.14332689	Eh
One Electron Energy	-6866.43852822	Eh
Two Electron Energy	2787.29520133	Eh
Potential Energy	-4063.75430808	Eh
Kinetic Energy	2029.15041629	Eh
Virial Ratio	2.00268757
Dispersion correction	-0.017311388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.42292	-12.71024	-2.28731
y	3.69445	-3.19567	0.49878
z	2.78358	-1.96606	0.81752
μ [Debye]			6.30290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60389179	Eh
Final Single Point Energy	-2034.62120318
CPCM Dielectric	-0.04194556	Eh
Nuclear Repulsion	2044.5394351	Eh
Dispersion correction	-0.017311388	Eh

Report data

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