Azinphos-ethyl_CONF391_water

Title:	Azinphos-ethyl_CONF391_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387404
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_CONF391_water
S	1.839593	1.160153	-1.662493
S	3.889740	-0.034197	0.584652
P	2.050643	-0.050661	0.026611
O	1.360256	-1.449701	-0.291812
O	0.962478	0.438276	1.090831
O	-1.358974	-1.490680	-1.705341
N	-0.872959	0.712425	-1.391190
N	-1.082794	1.916247	-0.826697
N	-1.939839	2.066802	0.062492
C	0.204953	0.707946	-2.349653
C	-2.542579	-0.279316	-0.048301
C	-1.566255	-0.452324	-1.104554
C	-2.687731	0.991643	0.505526
C	-3.314700	-1.342655	0.418856
C	-3.603953	1.208491	1.535847
C	1.989132	-2.445843	-1.125760
C	1.163608	1.653805	1.841378
C	-4.215759	-1.122589	1.439167
C	-4.357763	0.151730	1.998193
C	1.368854	-3.781894	-0.810488
C	0.226660	1.646925	3.019925
H	0.258105	-0.266104	-2.823008
H	0.019741	1.451776	-3.123838
H	-3.202951	-2.328109	-0.012124
H	-3.706407	2.199278	1.957380
H	1.837221	-2.174869	-2.172272
H	3.063090	-2.461586	-0.929342
H	2.201007	1.706288	2.178358
H	0.976039	2.509143	1.189445
H	-4.817905	-1.940368	1.810835
H	-5.068219	0.308453	2.798309
H	0.296788	-3.786732	-1.005918
H	1.826860	-4.542351	-1.442619
H	1.537270	-4.064978	0.228582
H	0.438158	0.815533	3.692110
H	0.361231	2.572409	3.579547
H	-0.818004	1.592289	2.714630

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	2.088944
S1	C10	1.829953
S2	P3	1.921967
P3	O5	1.598664
P3	O4	1.592275
O4	C16	1.443348
O5	C17	1.442666
O6	C12	1.217413
N7	C10	1.442417
N7	N8	1.346057
N7	C12	1.385446
N8	N9	1.244126
N9	C13	1.382602
C10	H23	1.089472
C10	H22	1.084280
C11	C14	1.394667
C11	C12	1.448727
C11	C13	1.393962
C13	C15	1.395725
C14	C18	1.378902
C14	H24	1.081365
C15	H25	1.081594
C15	C19	1.377947
C16	H26	1.091646
C16	H27	1.091885
C16	C20	1.506378
C17	C21	1.505620
C17	H28	1.092020
C17	H29	1.091697
C18	C19	1.398772
C18	H30	1.081425
C19	H31	1.081432
C20	H32	1.089744
C20	H34	1.090031
C20	H33	1.089795
C21	H35	1.089852
C21	H36	1.089865
C21	H37	1.089731

Solvation input


CPCM Dielectric	-0.03317735Eh
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	-1994.76265282	Eh
Nuclear Repulsion	2334.35551748	Eh
Electronic Energy	-4329.11817030	Eh
One Electron Energy	-7385.74082393	Eh
Two Electron Energy	3056.62265364	Eh
Potential Energy	-3983.83247856	Eh
Kinetic Energy	1989.06982573	Eh
Virial Ratio	2.00286205
Dispersion correction	-0.022206557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.30219	3.80172	-2.50047
y	-8.50123	8.22625	-0.27498
z	8.32572	-7.97226	0.35346
μ [Debye]			6.45682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76265282	Eh
Final Single Point Energy	-1994.78485938
CPCM Dielectric	-0.03317735	Eh
Nuclear Repulsion	2334.35551748	Eh
Dispersion correction	-0.022206557	Eh

Report data

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