Azinphos-methyl_CONF71_water

Title:	Azinphos-methyl_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387313
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_CONF71_water
S	-1.698101	-1.880778	-0.512720
S	-3.365384	0.551887	-2.000474
P	-2.069400	0.160884	-0.638914
O	-0.597995	0.751445	-0.829490
O	-2.415981	0.664650	0.842311
O	0.309351	0.268940	2.242562
N	0.697837	-1.377755	0.718549
N	1.417851	-1.961188	-0.257907
N	2.477775	-1.454536	-0.665463
C	2.237330	0.407022	0.870394
C	-0.576930	-2.017017	0.929075
C	1.010728	-0.190100	1.360115
C	2.927377	-0.255267	-0.143673
C	2.705466	1.626083	1.358934
C	4.099400	0.291014	-0.667883
C	3.861753	2.163535	0.833265
C	4.558118	1.495069	-0.178467
C	-0.371431	2.167474	-0.898107
C	-3.693520	0.376439	1.419587
H	-0.434582	-3.087694	1.066184
H	-1.047413	-1.620318	1.821978
H	2.165024	2.143283	2.139762
H	4.626812	-0.234232	-1.452612
H	4.233321	3.108573	1.204845
H	5.463503	1.928548	-0.580889
H	0.627327	2.303145	-1.303250
H	-0.426745	2.615783	0.092754
H	-1.092404	2.649864	-1.559244
H	-4.500974	0.769868	0.801773
H	-3.714287	0.860474	2.392092
H	-3.830178	-0.698225	1.550331

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	1.831491
S1	P3	2.078983
S2	P3	1.919975
P3	O4	1.596908
P3	O5	1.602475
O4	C18	1.435680
O5	C19	1.431230
O6	C12	1.217111
N7	N8	1.346210
N7	C12	1.385652
N7	C11	1.441530
N8	N9	1.243478
N9	C13	1.382987
C10	C14	1.394250
C10	C12	1.449460
C10	C13	1.393960
C11	H20	1.088766
C11	H21	1.084435
C13	C15	1.395298
C14	C16	1.379196
C14	H22	1.081326
C15	H23	1.081594
C15	C17	1.378296
C16	H24	1.081310
C16	C17	1.398346
C17	H25	1.081466
C18	H27	1.088966
C18	H28	1.090690
C18	H26	1.086308
C19	H31	1.091179
C19	H30	1.086502
C19	H29	1.090166

Solvation input


CPCM Dielectric	-0.03556186Eh
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	-1916.11774475	Eh
Nuclear Repulsion	2002.92418779	Eh
Electronic Energy	-3919.04193255	Eh
One Electron Energy	-6618.91596530	Eh
Two Electron Energy	2699.87403275	Eh
Potential Energy	-3826.97335893	Eh
Kinetic Energy	1910.85561418	Eh
Virial Ratio	2.00275381
Dispersion correction	-0.017823805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.98749	-2.16806	1.81942
y	9.77698	-8.60136	1.17562
z	6.54213	-4.95475	1.58737
μ [Debye]			6.82611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.11774475	Eh
Final Single Point Energy	-1916.13556856
CPCM Dielectric	-0.03556186	Eh
Nuclear Repulsion	2002.92418779	Eh
Dispersion correction	-0.017823805	Eh

Report data

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