Azinphos-ethyl_CONF393_water

Title:	Azinphos-ethyl_CONF393_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387403
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_CONF393_water
S	1.516589	1.647980	-1.376956
S	3.386243	1.074071	1.276213
P	1.925809	0.389656	0.232807
O	2.091782	-1.082625	-0.375474
O	0.502514	0.276155	0.940860
O	-0.832095	-1.653762	-1.346497
N	-1.015435	0.611361	-1.491373
N	-1.572835	1.791742	-1.162505
N	-2.510006	1.855321	-0.347739
C	0.186458	0.764396	-2.274725
C	-2.474658	-0.549872	-0.041536
C	-1.385062	-0.627774	-0.994201
C	-2.987441	0.709777	0.262216
C	-2.973237	-1.683687	0.598294
C	-4.003864	0.845379	1.208398
C	3.267849	-1.450843	-1.123774
C	0.313679	-0.231091	2.281275
C	-3.976394	-1.543338	1.534607
C	-4.489070	-0.278947	1.840399
C	3.222543	-2.935352	-1.365491
C	0.501198	-1.724147	2.376987
H	0.528898	-0.205418	-2.619551
H	-0.015113	1.383948	-3.147407
H	-2.574826	-2.661230	0.364299
H	-4.391991	1.829036	1.435671
H	3.277088	-0.899953	-2.066271
H	4.159590	-1.171806	-0.558939
H	0.985558	0.298466	2.959493
H	-0.707746	0.050193	2.532376
H	-4.369169	-2.416320	2.037347
H	-5.273339	-0.183426	2.578865
H	4.102567	-3.228407	-1.937051
H	3.230918	-3.492204	-0.429124
H	2.340261	-3.222856	-1.936874
H	0.197343	-2.047581	3.372792
H	-0.115519	-2.254302	1.651039
H	1.540671	-2.021119	2.239126

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	1.831927
S1	P3	2.083789
S2	P3	1.920934
P3	O4	1.601613
P3	O5	1.593735
O4	C16	1.441760
O5	C17	1.445569
O6	C12	1.217594
N7	C10	1.442777
N7	N8	1.346161
N7	C12	1.385373
N8	N9	1.243453
N9	C13	1.382845
C10	H22	1.084762
C10	H23	1.089059
C11	C14	1.394095
C11	C12	1.449434
C11	C13	1.393531
C13	C15	1.395265
C14	C18	1.379385
C14	H24	1.081238
C15	H25	1.081608
C15	C19	1.378027
C16	H27	1.091834
C16	C20	1.504741
C16	H26	1.091726
C17	H28	1.091710
C17	C21	1.507826
C17	H29	1.088798
C18	C19	1.398224
C18	H30	1.081257
C19	H31	1.081450
C20	H34	1.089752
C20	H32	1.089497
C20	H33	1.089467
C21	H37	1.089817
C21	H35	1.090213
C21	H36	1.090140

Solvation input


CPCM Dielectric	-0.03615254Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1994.76258520	Eh
Nuclear Repulsion	2344.32325020	Eh
Electronic Energy	-4339.08583539	Eh
One Electron Energy	-7405.70871285	Eh
Two Electron Energy	3066.62287745	Eh
Potential Energy	-3983.85250890	Eh
Kinetic Energy	1989.08992371	Eh
Virial Ratio	2.00285189
Dispersion correction	-0.022873931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91870	-2.81418	-1.89548
y	-19.21297	17.39915	-1.81383
z	5.52970	-5.23146	0.29824
μ [Debye]			6.71139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.7625852	Eh
Final Single Point Energy	-1994.78545913
CPCM Dielectric	-0.03615254	Eh
Nuclear Repulsion	2344.3232502	Eh
Dispersion correction	-0.022873931	Eh

Report data

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