Azinphos-ethyl_CONF249_octanol

Title:	Azinphos-ethyl_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387472
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_CONF249_octanol
S	1.603440	1.666836	-1.236921
S	3.760698	0.334615	0.816487
P	2.120906	-0.018710	-0.123552
O	2.102561	-1.162317	-1.233631
O	0.854703	-0.414333	0.776533
O	-1.096638	-1.314269	-1.689726
N	-1.038361	0.934964	-1.346025
N	-1.513001	2.075873	-0.817627
N	-2.457736	2.065680	-0.008320
C	0.124430	1.140532	-2.174379
C	-2.597453	-0.353069	-0.127084
C	-1.531543	-0.339062	-1.110590
C	-3.025072	0.869084	0.389822
C	-3.177307	-1.543133	0.310887
C	-4.041451	0.910763	1.345647
C	1.933676	-2.570235	-0.947605
C	0.729632	-0.055832	2.166654
C	-4.175212	-1.495939	1.261131
C	-4.607770	-0.269495	1.775715
C	3.035716	-3.154942	-0.100052
C	0.470985	1.414089	2.382285
H	0.331464	0.246092	-2.751760
H	-0.067355	1.957476	-2.868357
H	-2.843382	-2.490917	-0.088878
H	-4.365374	1.866513	1.735912
H	0.960405	-2.733404	-0.485541
H	1.916372	-3.037985	-1.930304
H	-0.105295	-0.654138	2.528649
H	1.626929	-0.374346	2.700137
H	-4.628357	-2.413463	1.611372
H	-5.391881	-0.249080	2.520581
H	3.021037	-2.775787	0.921782
H	2.890918	-4.235195	-0.050561
H	4.021253	-2.968162	-0.526052
H	-0.419104	1.756250	1.856299
H	0.310397	1.585486	3.447596
H	1.315937	2.030870	2.075798

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	1.828468
S1	P3	2.085288
S2	P3	1.922870
P3	O5	1.603103
P3	O4	1.593879
O4	C16	1.446570
O5	C17	1.441042
O6	C12	1.214730
N7	C10	1.442398
N7	N8	1.343935
N7	C12	1.386290
N8	N9	1.244028
N9	C13	1.382834
C10	H22	1.084553
C10	H23	1.088937
C11	C14	1.394382
C11	C12	1.450395
C11	C13	1.394169
C13	C15	1.395838
C14	C18	1.378769
C14	H24	1.081486
C15	H25	1.081985
C15	C19	1.377928
C16	H26	1.089671
C16	H27	1.088479
C16	C20	1.508218
C17	H29	1.091420
C17	C21	1.508000
C17	H28	1.089088
C18	C19	1.398595
C18	H30	1.081600
C19	H31	1.081699
C20	H32	1.090009
C20	H33	1.091037
C20	H34	1.089792
C21	H37	1.090090
C21	H36	1.090895
C21	H35	1.089033

Solvation input


CPCM Dielectric	-0.02834100Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1994.76637616	Eh
Nuclear Repulsion	2335.78474209	Eh
Electronic Energy	-4330.55111826	Eh
One Electron Energy	-7388.21280803	Eh
Two Electron Energy	3057.66168977	Eh
Potential Energy	-3983.83447920	Eh
Kinetic Energy	1989.06810304	Eh
Virial Ratio	2.00286480
Dispersion correction	-0.022813613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.11488	0.29556	-2.81931
y	-12.19988	10.66612	-1.53377
z	10.48903	-9.48489	1.00414
μ [Debye]			8.54787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76637616	Eh
Final Single Point Energy	-1994.78918978
CPCM Dielectric	-0.028341	Eh
Nuclear Repulsion	2335.78474209	Eh
Dispersion correction	-0.022813613	Eh

Report data

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