Azinphos-ethyl_CONF436_octanol

Title:	Azinphos-ethyl_CONF436_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387442
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_CONF436_octanol
S	1.066768	0.727702	-1.092958
S	3.852208	-0.877566	-1.598475
P	2.676035	-0.267050	-0.206511
O	2.071963	-1.348400	0.797065
O	3.259688	0.712027	0.907918
O	-2.213025	2.466836	-0.669876
N	-1.206139	0.722725	0.385511
N	-1.192702	-0.518657	0.899972
N	-2.232092	-1.198628	0.965028
C	0.099286	1.334042	0.340024
C	-3.524210	0.586352	-0.050751
C	-2.305547	1.367188	-0.163086
C	-3.432262	-0.689171	0.507044
C	-4.753509	1.068912	-0.498873
C	-4.567936	-1.494168	0.612863
C	1.444580	-2.543035	0.294303
C	4.347707	1.621931	0.653148
C	-5.873173	0.271773	-0.383526
C	-5.778818	-1.010210	0.167883
C	0.885111	-3.310034	1.463153
C	3.966856	2.770143	-0.248957
H	-0.009915	2.409125	0.237892
H	0.620838	1.133827	1.272234
H	-4.825350	2.058806	-0.929097
H	-4.477791	-2.483938	1.040839
H	0.654596	-2.278378	-0.412859
H	2.189968	-3.136547	-0.239500
H	4.633511	1.983461	1.639573
H	5.192174	1.064630	0.243140
H	-6.832162	0.638959	-0.723659
H	-6.664960	-1.625924	0.245734
H	0.402650	-4.215507	1.094338
H	1.670547	-3.610050	2.157615
H	0.140224	-2.730312	2.007448
H	3.780362	2.446724	-1.272908
H	3.085082	3.296682	0.117572
H	4.793860	3.480895	-0.274747

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	2.089273
S1	C10	1.832241
S2	P3	1.921894
P3	O4	1.594172
P3	O5	1.594112
O4	C16	1.439976
O5	C17	1.441048
O6	C12	1.214340
N7	C12	1.387440
N7	C10	1.442190
N7	N8	1.343830
N8	N9	1.243754
N9	C13	1.381920
C10	H22	1.085430
C10	H23	1.086793
C11	C12	1.451711
C11	C14	1.394580
C11	C13	1.395188
C13	C15	1.396056
C14	H24	1.081732
C14	C18	1.379269
C15	H25	1.082097
C15	C19	1.377845
C16	C20	1.505823
C16	H26	1.092793
C16	H27	1.092156
C17	H29	1.091703
C17	H28	1.088771
C17	C21	1.509050
C18	C19	1.398726
C18	H30	1.081747
C19	H31	1.081856
C20	H32	1.090263
C20	H33	1.090503
C20	H34	1.089583
C21	H37	1.090765
C21	H36	1.090464
C21	H35	1.089888

Solvation input


CPCM Dielectric	-0.02735574Eh
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	-1994.76979288	Eh
Nuclear Repulsion	2213.96297472	Eh
Electronic Energy	-4208.73276760	Eh
One Electron Energy	-7144.48968728	Eh
Two Electron Energy	2935.75691968	Eh
Potential Energy	-3983.84669100	Eh
Kinetic Energy	1989.07689812	Eh
Virial Ratio	2.00286208
Dispersion correction	-0.018736379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.73970	-3.87824	-2.13854
y	-1.22174	1.31799	0.09624
z	6.35547	-5.10252	1.25294
μ [Debye]			6.30473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76979288	Eh
Final Single Point Energy	-1994.78852926
CPCM Dielectric	-0.02735574	Eh
Nuclear Repulsion	2213.96297472	Eh
Dispersion correction	-0.018736379	Eh

Report data

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