Azinphos-ethyl_CONF306_water

Title:	Azinphos-ethyl_CONF306_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387420
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_CONF306_water
S	1.605919	1.449607	-1.683954
S	3.569557	0.867543	0.894522
P	1.899353	0.380605	0.080409
O	1.691126	-1.163617	-0.290333
O	0.567326	0.686584	0.902559
O	-1.116722	-1.653138	-1.539679
N	-1.008740	0.622416	-1.519772
N	-1.403469	1.836231	-1.089474
N	-2.245567	1.952874	-0.182350
C	0.112710	0.683652	-2.424883
C	-2.450099	-0.455120	0.009879
C	-1.485860	-0.595634	-1.062890
C	-2.777707	0.832866	0.429139
C	-3.001200	-1.564448	0.650022
C	-3.653569	1.021586	1.498942
C	2.657319	-1.860489	-1.104400
C	0.457855	0.495537	2.330747
C	-3.860753	-1.371581	1.711114
C	-4.183275	-0.079294	2.136901
C	2.248457	-3.307126	-1.187744
C	0.329025	-0.957572	2.712857
H	0.337754	-0.311047	-2.793339
H	-0.123783	1.319839	-3.276537
H	-2.745077	-2.563597	0.325410
H	-3.897009	2.026670	1.816020
H	2.686188	-1.404623	-2.097114
H	3.647252	-1.757030	-0.655544
H	1.315261	0.961009	2.820696
H	-0.433699	1.053172	2.611737
H	-4.286332	-2.225362	2.220231
H	-4.854625	0.056451	2.973782
H	2.971449	-3.843034	-1.802008
H	2.232804	-3.774965	-0.203539
H	1.267530	-3.421688	-1.647946
H	1.247890	-1.514749	2.530310
H	0.113404	-1.020315	3.779720
H	-0.488520	-1.441215	2.178379

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	1.834485
S1	P3	2.083710
S2	P3	1.920799
P3	O5	1.594945
P3	O4	1.601696
O4	C16	1.442867
O5	C17	1.445062
O6	C12	1.217335
N7	C10	1.442437
N7	N8	1.346965
N7	C12	1.385652
N8	N9	1.243225
N9	C13	1.382574
C10	H22	1.084357
C10	H23	1.089026
C11	C14	1.394311
C11	C12	1.449253
C11	C13	1.393562
C13	C15	1.395431
C14	C18	1.379110
C14	H24	1.081328
C15	H25	1.081663
C15	C19	1.378230
C16	H27	1.091853
C16	H26	1.092762
C16	C20	1.505614
C17	H28	1.091723
C17	C21	1.508022
C17	H29	1.088476
C18	C19	1.398328
C18	H30	1.081323
C19	H31	1.081438
C20	H34	1.089554
C20	H32	1.089603
C20	H33	1.089852
C21	H36	1.090241
C21	H35	1.089992
C21	H37	1.089934

Solvation input


CPCM Dielectric	-0.03519710Eh
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	-1994.76109512	Eh
Nuclear Repulsion	2361.69654618	Eh
Electronic Energy	-4356.45764130	Eh
One Electron Energy	-7440.33889715	Eh
Two Electron Energy	3083.88125586	Eh
Potential Energy	-3983.84333047	Eh
Kinetic Energy	1989.08223535	Eh
Virial Ratio	2.00285502
Dispersion correction	-0.023553087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36557	0.23556	-2.13001
y	-17.57191	16.01836	-1.55355
z	8.13684	-7.43190	0.70494
μ [Debye]			6.93655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76109512	Eh
Final Single Point Energy	-1994.7846482
CPCM Dielectric	-0.0351971	Eh
Nuclear Repulsion	2361.69654618	Eh
Dispersion correction	-0.023553087	Eh

Report data

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