Azinphos-ethyl_CONF122_water

Title:	Azinphos-ethyl_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387438
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_CONF122_water
S	1.523593	0.394052	-1.990601
S	3.649097	-0.908417	0.184284
P	1.989702	0.049212	0.008061
O	0.711143	-0.654458	0.674201
O	1.893464	1.520655	0.609909
O	-1.551989	-0.501142	-2.561784
N	-0.978796	1.116868	-1.086319
N	-1.098249	1.783082	0.078665
N	-1.928244	1.427541	0.934305
C	0.114937	1.566862	-1.906958
C	-2.669501	-0.409718	-0.465958
C	-1.722224	0.017391	-1.473967
C	-2.729047	0.322121	0.719964
C	-3.489102	-1.523739	-0.646681
C	-3.616861	-0.050295	1.730711
C	0.606079	-2.079886	0.867040
C	2.111072	1.766822	2.021049
C	-4.360967	-1.888130	0.356954
C	-4.423986	-1.150872	1.544470
C	0.455459	-2.853631	-0.419503
C	3.465305	2.390625	2.237168
H	-0.202093	1.693426	-2.940842
H	0.449326	2.527330	-1.528386
H	-3.440438	-2.091361	-1.565774
H	-3.657036	0.528797	2.643377
H	1.475505	-2.426176	1.427751
H	-0.272520	-2.205546	1.497604
H	1.309082	2.435857	2.328845
H	2.009378	0.844020	2.595147
H	-5.001007	-2.749806	0.227464
H	-5.112881	-1.448872	2.323005
H	-0.419099	-2.541317	-0.988834
H	1.335585	-2.771249	-1.057225
H	0.328158	-3.907953	-0.171993
H	3.573977	3.315562	1.671178
H	3.583719	2.629512	3.294035
H	4.267824	1.710484	1.953339

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	1.834882
S1	P3	2.081063
S2	P3	1.923980
P3	O4	1.604247
P3	O5	1.592679
O4	C16	1.442245
O5	C17	1.448885
O6	C12	1.217047
N7	C10	1.439512
N7	N8	1.347330
N7	C12	1.382681
N8	N9	1.243954
N9	C13	1.381731
C10	H23	1.085187
C10	H22	1.088780
C11	C13	1.394828
C11	C12	1.447701
C11	C14	1.394794
C13	C15	1.395893
C14	H24	1.081339
C14	C18	1.378482
C15	H25	1.081629
C15	C19	1.377464
C16	H26	1.090970
C16	C20	1.508828
C16	H27	1.088732
C17	H29	1.091556
C17	C21	1.506580
C17	H28	1.088822
C18	H30	1.081159
C18	C19	1.399184
C19	H31	1.081433
C20	H33	1.089999
C20	H34	1.090441
C20	H32	1.089279
C21	H36	1.089980
C21	H35	1.089799
C21	H37	1.089581

Solvation input


CPCM Dielectric	-0.03379136Eh
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	-1994.76113132	Eh
Nuclear Repulsion	2344.04918020	Eh
Electronic Energy	-4338.81031152	Eh
One Electron Energy	-7405.02455812	Eh
Two Electron Energy	3066.21424660	Eh
Potential Energy	-3983.84379700	Eh
Kinetic Energy	1989.08266569	Eh
Virial Ratio	2.00285482
Dispersion correction	-0.022724237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44049	-1.20068	-2.64116
y	-4.19156	3.99880	-0.19276
z	11.52190	-9.70520	1.81669
μ [Debye]			8.16281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76113132	Eh
Final Single Point Energy	-1994.78385556
CPCM Dielectric	-0.03379136	Eh
Nuclear Repulsion	2344.0491802	Eh
Dispersion correction	-0.022724237	Eh

Report data

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