Azinphos-ethyl_CONF350_octanol

Title:	Azinphos-ethyl_CONF350_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387452
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_CONF350_octanol
S	1.406242	0.807586	-2.126089
S	3.686680	-0.868960	-0.475087
P	2.026216	0.081408	-0.280102
O	0.805170	-0.763841	0.326742
O	1.979193	1.382297	0.634911
O	-1.688472	-0.137354	-2.478143
N	-0.994872	1.279619	-0.852805
N	-1.008288	1.773844	0.399034
N	-1.734458	1.272739	1.275473
C	-0.015250	1.892971	-1.708371
C	-2.579641	-0.378575	-0.287913
C	-1.753821	0.218317	-1.319512
C	-2.528042	0.178944	0.989389
C	-3.375246	-1.496429	-0.535755
C	-3.282782	-0.372389	2.026800
C	0.570210	-2.144732	-0.008217
C	2.106634	1.326905	2.075650
C	-4.109571	-2.042361	0.495753
C	-4.064644	-1.478399	1.775137
C	-0.128531	-2.810605	1.147120
C	3.510992	1.668008	2.503210
H	-0.451454	2.158720	-2.670376
H	0.336430	2.797203	-1.220687
H	-3.407218	-1.931197	-1.525736
H	-3.235026	0.073299	3.011681
H	-0.034889	-2.184441	-0.915219
H	1.519403	-2.640772	-0.217275
H	1.390016	2.054576	2.454572
H	1.810334	0.346588	2.451944
H	-4.726372	-2.912433	0.315939
H	-4.648592	-1.916002	2.573865
H	-0.329749	-3.850408	0.887705
H	0.490976	-2.802845	2.042912
H	-1.081428	-2.335894	1.378499
H	4.228354	0.922765	2.161058
H	3.817786	2.645396	2.130878
H	3.552649	1.698514	3.592521

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	2.078309
S1	C10	1.836624
S2	P3	1.923112
P3	O4	1.604263
P3	O5	1.591154
O4	C16	1.440230
O5	C17	1.447425
O6	C12	1.213754
N7	N8	1.345934
N7	C12	1.385706
N7	C10	1.438003
N8	N9	1.243613
N9	C13	1.381306
C10	H23	1.085887
C10	H22	1.089197
C11	C14	1.394278
C11	C12	1.449985
C11	C13	1.394629
C13	C15	1.396360
C14	C18	1.378870
C14	H24	1.081715
C15	H25	1.082085
C15	C19	1.377643
C16	C20	1.505467
C16	H27	1.091205
C16	H26	1.091043
C17	C21	1.507110
C17	H28	1.089325
C17	H29	1.091060
C18	C19	1.398891
C18	H30	1.081574
C19	H31	1.081877
C20	H33	1.089171
C20	H34	1.089449
C20	H32	1.090401
C21	H35	1.089524
C21	H36	1.089973
C21	H37	1.090534

Solvation input


CPCM Dielectric	-0.02858055Eh
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	-1994.76778862	Eh
Nuclear Repulsion	2353.40182690	Eh
Electronic Energy	-4348.16961551	Eh
One Electron Energy	-7423.26903181	Eh
Two Electron Energy	3075.09941630	Eh
Potential Energy	-3983.85568432	Eh
Kinetic Energy	1989.08789571	Eh
Virial Ratio	2.00285553
Dispersion correction	-0.023476623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.78471	0.21514	-2.56957
y	-7.24960	6.74274	-0.50687
z	15.83767	-13.93951	1.89817
μ [Debye]			8.22170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76778862	Eh
Final Single Point Energy	-1994.79126524
CPCM Dielectric	-0.02858055	Eh
Nuclear Repulsion	2353.4018269	Eh
Dispersion correction	-0.023476623	Eh

Report data

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