Azinphos-ethyl_CONF337_water

Title:	Azinphos-ethyl_CONF337_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387416
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_CONF337_water
S	1.294013	0.820390	1.276816
S	2.287034	1.541182	-1.916172
P	2.262095	0.241594	-0.503101
O	1.629188	-1.140044	-0.970704
O	3.665476	-0.222638	0.107903
O	-1.886531	0.717779	2.395570
N	-1.229610	1.006019	0.245963
N	-1.282589	0.742122	-1.072285
N	-2.185214	0.027553	-1.544923
C	-0.096333	1.804449	0.638560
C	-3.134710	-0.324739	0.660664
C	-2.068010	0.483558	1.214680
C	-3.148398	-0.521871	-0.720440
C	-4.119497	-0.901636	1.462325
C	-4.151850	-1.292447	-1.309895
C	1.492607	-2.294228	-0.104241
C	4.652456	0.745133	0.535132
C	-5.111604	-1.655768	0.872497
C	-5.127426	-1.849823	-0.512873
C	0.038244	-2.597191	0.142102
C	5.744920	0.877264	-0.493748
H	0.231616	2.390743	-0.217334
H	-0.377710	2.486759	1.436522
H	-4.107483	-0.751489	2.533171
H	-4.151078	-1.436537	-2.381865
H	1.983167	-3.115180	-0.625232
H	2.020333	-2.142693	0.838733
H	4.181249	1.711411	0.730145
H	5.040949	0.372927	1.481743
H	-5.884111	-2.101852	1.483686
H	-5.911581	-2.444859	-0.960715
H	-0.517795	-2.701904	-0.789363
H	-0.036832	-3.541629	0.681764
H	-0.435453	-1.831478	0.754703
H	5.362501	1.273162	-1.433885
H	6.502661	1.566862	-0.120859
H	6.229751	-0.079614	-0.686457

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	1.819012
S1	P3	2.107200
S2	P3	1.919979
P3	O4	1.590015
P3	O5	1.599473
O4	C16	1.449673
O5	C17	1.446802
O6	C12	1.217496
N7	C10	1.440812
N7	N8	1.345446
N7	C12	1.383580
N8	N9	1.244479
N9	C13	1.381797
C10	H22	1.088047
C10	H23	1.086951
C11	C12	1.448491
C11	C13	1.395169
C11	C14	1.394731
C13	C15	1.395765
C14	H24	1.081388
C14	C18	1.378727
C15	C19	1.377556
C15	H25	1.081611
C16	H27	1.091173
C16	C20	1.505870
C16	H26	1.089056
C17	H29	1.088823
C17	H28	1.092593
C17	C21	1.506496
C18	C19	1.398985
C18	H30	1.081346
C19	H31	1.081448
C20	H33	1.090337
C20	H34	1.089029
C20	H32	1.089849
C21	H36	1.090304
C21	H35	1.089421
C21	H37	1.089869

Solvation input


CPCM Dielectric	-0.03696832Eh
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	-1994.76342197	Eh
Nuclear Repulsion	2267.04347728	Eh
Electronic Energy	-4261.80689924	Eh
One Electron Energy	-7251.19845432	Eh
Two Electron Energy	2989.39155508	Eh
Potential Energy	-3983.84094805	Eh
Kinetic Energy	1989.07752609	Eh
Virial Ratio	2.00285856
Dispersion correction	-0.020368048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.26888	-8.34586	-1.07698
y	-9.86348	8.30258	-1.56089
z	3.58106	-2.25503	1.32603
μ [Debye]			5.88174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76342197	Eh
Final Single Point Energy	-1994.78379002
CPCM Dielectric	-0.03696832	Eh
Nuclear Repulsion	2267.04347728	Eh
Dispersion correction	-0.020368048	Eh

Report data

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