Azinphos-ethyl_CONF242_water

Title:	Azinphos-ethyl_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387428
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_CONF242_water
S	1.589865	1.579251	-1.756877
S	3.696630	0.538771	0.564309
P	1.886520	0.396275	-0.066656
O	1.355223	-1.061026	-0.455038
O	0.732070	0.903272	0.906755
O	-1.285151	-1.448552	-1.866008
N	-1.033259	0.788279	-1.500737
N	-1.374927	1.946893	-0.903623
N	-2.162838	1.963591	0.057563
C	0.026115	0.936717	-2.467873
C	-2.426670	-0.443980	-0.049695
C	-1.552361	-0.462274	-1.204571
C	-2.682895	0.784167	0.557253
C	-2.969521	-1.615918	0.475358
C	-3.482530	0.848552	1.698952
C	2.155664	-1.953208	-1.262361
C	0.721913	0.645499	2.328633
C	-3.753806	-1.546405	1.607351
C	-4.007169	-0.314822	2.219397
C	2.748838	-3.039213	-0.402797
C	0.276102	-0.755340	2.662270
H	0.201880	-0.014722	-2.956891
H	-0.251051	1.666583	-3.227391
H	-2.766889	-2.567983	0.004225
H	-3.675979	1.807886	2.159621
H	1.481236	-2.362896	-2.012521
H	2.936544	-1.398887	-1.787899
H	1.711829	0.856389	2.737840
H	0.027352	1.379432	2.733266
H	-4.174809	-2.449989	2.026370
H	-4.623553	-0.275744	3.107125
H	3.310422	-3.728733	-1.033137
H	3.432300	-2.628851	0.339862
H	1.973737	-3.608951	0.109314
H	0.203399	-0.846277	3.746311
H	-0.706322	-0.974728	2.243499
H	0.982861	-1.509180	2.315672

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	2.084294
S1	C10	1.834034
S2	P3	1.922218
P3	O5	1.592900
P3	O4	1.599013
O4	C16	1.445152
O5	C17	1.445091
O6	C12	1.217228
N7	N8	1.347467
N7	C10	1.442102
N7	C12	1.386025
N8	N9	1.242965
N9	C13	1.382458
C10	H23	1.089217
C10	H22	1.084098
C11	C14	1.394205
C11	C12	1.448616
C11	C13	1.393694
C13	C15	1.395363
C14	C18	1.378892
C14	H24	1.081413
C15	H25	1.081647
C15	C19	1.378241
C16	H27	1.092353
C16	H26	1.088778
C16	C20	1.506689
C17	H29	1.088485
C17	H28	1.091723
C17	C21	1.507452
C18	C19	1.398424
C18	H30	1.081335
C19	H31	1.081442
C20	H33	1.089523
C20	H34	1.089789
C20	H32	1.090020
C21	H35	1.090275
C21	H37	1.089914
C21	H36	1.090256

Solvation input


CPCM Dielectric	-0.03386123Eh
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	-1994.75928430	Eh
Nuclear Repulsion	2370.46220297	Eh
Electronic Energy	-4365.22148727	Eh
One Electron Energy	-7457.77860623	Eh
Two Electron Energy	3092.55711896	Eh
Potential Energy	-3983.85232885	Eh
Kinetic Energy	1989.09304455	Eh
Virial Ratio	2.00284865
Dispersion correction	-0.024017763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.68120	-0.48128	-2.16248
y	-16.87556	15.31966	-1.55590
z	10.37382	-9.42466	0.94916
μ [Debye]			7.18841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.7592843	Eh
Final Single Point Energy	-1994.78330206
CPCM Dielectric	-0.03386123	Eh
Nuclear Repulsion	2370.46220297	Eh
Dispersion correction	-0.024017763	Eh

Report data

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