Azinphos-ethyl_CONF365_water

Title:	Azinphos-ethyl_CONF365_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387406
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF365_water
S	1.378858	0.986288	-1.977183
S	3.361973	-1.410485	-0.876894
P	1.867135	-0.296679	-0.410665
O	0.475398	-1.019796	-0.118470
O	2.015779	0.613627	0.896977
O	-1.789099	0.598461	-2.390215
N	-0.901698	1.478917	-0.502369
N	-0.825085	1.634215	0.833788
N	-1.580121	1.002927	1.593839
C	0.159253	2.133840	-1.221232
C	-2.644966	-0.101087	-0.285790
C	-1.783868	0.651165	-1.175094
C	-2.495057	0.100349	1.085884
C	-3.574640	-1.025171	-0.762347
C	-3.276929	-0.619278	1.990746
C	0.360603	-2.275532	0.586039
C	3.165892	1.459154	1.101976
C	-4.342077	-1.734937	0.136977
C	-4.191991	-1.531954	1.512789
C	0.661716	-2.153615	2.058381
C	3.212236	1.839141	2.558190
H	-0.231221	2.708837	-2.059109
H	0.658771	2.812020	-0.535940
H	-3.688434	-1.184169	-1.826018
H	-3.151339	-0.452567	3.052096
H	-0.672542	-2.579724	0.424498
H	1.008378	-3.012766	0.108152
H	4.071365	0.922710	0.810457
H	3.073348	2.341637	0.465205
H	-5.065499	-2.453820	-0.222325
H	-4.800860	-2.095475	2.206643
H	0.435586	-3.105838	2.538782
H	1.711708	-1.932202	2.248800
H	0.048091	-1.387428	2.532132
H	3.324090	0.961137	3.194162
H	4.069717	2.489228	2.730353
H	2.315657	2.380058	2.860645

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	C10	1.837328
S1	P3	2.082882
S2	P3	1.921581
P3	O4	1.595371
P3	O5	1.600212
O4	C16	1.444432
O5	C17	1.442117
O6	C12	1.216275
N7	C10	1.439203
N7	C12	1.384181
N7	N8	1.347332
N8	N9	1.243496
N9	C13	1.381945
C10	H23	1.085851
C10	H22	1.088636
C11	C13	1.394467
C11	C12	1.448528
C11	C14	1.394751
C13	C15	1.395694
C14	H24	1.081492
C14	C18	1.378953
C15	H25	1.081679
C15	C19	1.377955
C16	C20	1.507755
C16	H27	1.091560
C16	H26	1.089044
C17	H28	1.092079
C17	C21	1.505688
C17	H29	1.092162
C18	H30	1.081309
C18	C19	1.398780
C19	H31	1.081532
C20	H33	1.089847
C20	H32	1.090252
C20	H34	1.089962
C21	H35	1.089891
C21	H37	1.089919
C21	H36	1.089737

Solvation input


CPCM Dielectric	-0.03624325Eh
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	-1994.76131578	Eh
Nuclear Repulsion	2353.87135848	Eh
Electronic Energy	-4348.63267426	Eh
One Electron Energy	-7424.73559931	Eh
Two Electron Energy	3076.10292505	Eh
Potential Energy	-3983.84940028	Eh
Kinetic Energy	1989.08808450	Eh
Virial Ratio	2.00285218
Dispersion correction	-0.022959924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.07245	-2.80579	-1.73334
y	-2.86712	3.01120	0.14408
z	17.54305	-15.42129	2.12176
μ [Debye]			6.97356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76131578	Eh
Final Single Point Energy	-1994.7842757
CPCM Dielectric	-0.03624325	Eh
Nuclear Repulsion	2353.87135848	Eh
Dispersion correction	-0.022959924	Eh

Report data

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