Azinphos-ethyl_CONF240_octanol

Title:	Azinphos-ethyl_CONF240_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387474
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_CONF240_octanol
S	1.324201	2.204234	-1.239149
S	3.398316	-0.336432	-1.587204
P	1.745648	0.214470	-0.775305
O	0.417818	-0.537713	-1.240066
O	1.615183	0.089885	0.811901
O	-0.831074	1.301851	2.230183
N	-1.074350	1.677954	-0.005119
N	-1.696204	1.496820	-1.184859
N	-2.546500	0.602261	-1.330400
C	-0.012476	2.650421	-0.065769
C	-2.302295	-0.077064	0.984723
C	-1.349976	1.000799	1.173979
C	-2.857527	-0.244410	-0.282827
C	-2.635348	-0.950407	2.019388
C	-3.752038	-1.288525	-0.525148
C	0.377489	-1.948896	-1.539659
C	2.679628	0.467922	1.708255
C	-3.513713	-1.984164	1.771916
C	-4.070564	-2.152698	0.499971
C	0.320384	-2.804786	-0.299143
C	3.330087	-0.763314	2.285128
H	-0.391454	3.605044	-0.430249
H	0.394768	2.799108	0.928232
H	-2.201787	-0.819673	3.001788
H	-4.176851	-1.404932	-1.513478
H	-0.520063	-2.076061	-2.142781
H	1.236945	-2.210738	-2.160914
H	3.413128	1.094291	1.195150
H	2.215673	1.071674	2.487795
H	-3.774811	-2.670332	2.566334
H	-4.758218	-2.968397	0.320698
H	0.165378	-3.842708	-0.597756
H	1.247350	-2.763087	0.273844
H	-0.507191	-2.517850	0.351128
H	4.082023	-0.465162	3.016855
H	2.602698	-1.395836	2.795052
H	3.826113	-1.351930	1.513270

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	1.833742
S1	P3	2.086128
S2	P3	1.921974
P3	O5	1.597425
P3	O4	1.595279
O4	C16	1.443198
O5	C17	1.442014
O6	C12	1.214685
N7	C10	1.441162
N7	C12	1.387365
N7	N8	1.345845
N8	N9	1.242747
N9	C13	1.382389
C10	H23	1.084432
C10	H22	1.089851
C11	C12	1.450696
C11	C13	1.393905
C11	C14	1.394340
C13	C15	1.396082
C14	H24	1.081747
C14	C18	1.378920
C15	H25	1.082041
C15	C19	1.378087
C16	C20	1.508207
C16	H27	1.092329
C16	H26	1.088819
C17	H28	1.092537
C17	H29	1.089703
C17	C21	1.507256
C18	C19	1.398689
C18	H30	1.081711
C19	H31	1.081837
C20	H33	1.090559
C20	H32	1.091091
C20	H34	1.090901
C21	H35	1.090746
C21	H37	1.090080
C21	H36	1.090505

Solvation input


CPCM Dielectric	-0.02842986Eh
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	-1994.76514930	Eh
Nuclear Repulsion	2363.40732099	Eh
Electronic Energy	-4358.17247029	Eh
One Electron Energy	-7443.61113987	Eh
Two Electron Energy	3085.43866959	Eh
Potential Energy	-3983.84261918	Eh
Kinetic Energy	1989.07746989	Eh
Virial Ratio	2.00285946
Dispersion correction	-0.023608386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47973	-3.17768	-1.69795
y	-15.95512	14.59429	-1.36083
z	12.35134	-10.74870	1.60264
μ [Debye]			6.86913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.7651493	Eh
Final Single Point Energy	-1994.78875768
CPCM Dielectric	-0.02842986	Eh
Nuclear Repulsion	2363.40732099	Eh
Dispersion correction	-0.023608386	Eh

Report data

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