Azinphos-ethyl_CONF314_octanol

Title:	Azinphos-ethyl_CONF314_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387465
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_CONF314_octanol
S	1.625001	1.471449	-1.665220
S	3.753690	-0.706896	-0.475870
P	1.944151	-0.083856	-0.302330
O	0.780026	-1.152918	-0.542238
O	1.433842	0.430848	1.114328
O	-1.109919	2.105421	1.446689
N	-0.962382	1.391582	-0.712504
N	-1.383726	0.659962	-1.758802
N	-2.262729	-0.209002	-1.621779
C	0.112790	2.294880	-1.041642
C	-2.456231	0.285286	0.744559
C	-1.468780	1.335638	0.579071
C	-2.816447	-0.456305	-0.379427
C	-3.032538	0.007086	1.983592
C	-3.757720	-1.481849	-0.273338
C	0.772936	-1.957637	-1.739273
C	2.295256	1.175222	2.003559
C	-3.956747	-1.011494	2.083510
C	-4.318503	-1.754876	0.955352
C	-0.153746	-3.125620	-1.530095
C	2.812220	0.279253	3.099560
H	-0.190224	2.965864	-1.845255
H	0.352285	2.893412	-0.169725
H	-2.750983	0.581346	2.855923
H	-4.028461	-2.047736	-1.154986
H	0.449327	-1.341368	-2.580678
H	1.785894	-2.309548	-1.949343
H	3.117352	1.632577	1.448901
H	1.679421	1.978684	2.404308
H	-4.405655	-1.238338	3.041236
H	-5.045380	-2.550624	1.049762
H	-0.168018	-3.728418	-2.438569
H	0.182495	-3.762751	-0.712169
H	-1.176182	-2.808224	-1.327657
H	1.995265	-0.176526	3.659606
H	3.448617	-0.511798	2.703241
H	3.406200	0.870911	3.797165

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	1.831303
S1	P3	2.092439
S2	P3	1.921647
P3	O4	1.598636
P3	O5	1.591306
O4	C16	1.442399
O5	C17	1.444596
O6	C12	1.214129
N7	C12	1.388429
N7	N8	1.344447
N7	C10	1.442315
N8	N9	1.243592
N9	C13	1.382462
C10	H23	1.084360
C10	H22	1.089877
C11	C14	1.394535
C11	C12	1.451098
C11	C13	1.393936
C13	C15	1.396062
C14	H24	1.081670
C14	C18	1.379004
C15	C19	1.377933
C15	H25	1.082050
C16	C20	1.505549
C16	H27	1.092728
C16	H26	1.092004
C17	C21	1.507060
C17	H28	1.092090
C17	H29	1.088762
C18	C19	1.398651
C18	H30	1.081765
C19	H31	1.081886
C20	H33	1.089953
C20	H34	1.089540
C20	H32	1.090364
C21	H37	1.090653
C21	H36	1.089877
C21	H35	1.090322

Solvation input


CPCM Dielectric	-0.02670071Eh
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	-1994.76727122	Eh
Nuclear Repulsion	2340.11166102	Eh
Electronic Energy	-4334.87893224	Eh
One Electron Energy	-7397.12053928	Eh
Two Electron Energy	3062.24160704	Eh
Potential Energy	-3983.84378071	Eh
Kinetic Energy	1989.07650949	Eh
Virial Ratio	2.00286101
Dispersion correction	-0.022166728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86485	0.69660	-2.16825
y	-9.17508	8.88046	-0.29462
z	9.24438	-8.45581	0.78857
μ [Debye]			5.91205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76727122	Eh
Final Single Point Energy	-1994.78943794
CPCM Dielectric	-0.02670071	Eh
Nuclear Repulsion	2340.11166102	Eh
Dispersion correction	-0.022166728	Eh

Report data

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