Azinphos-ethyl_CONF208_water

Title:	Azinphos-ethyl_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387433
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_CONF208_water
S	1.480649	1.546910	-1.361922
S	3.416407	0.955404	1.242424
P	1.941441	0.268672	0.220212
O	2.101497	-1.202056	-0.392643
O	0.527108	0.165192	0.951888
O	-0.881776	-1.680425	-1.177696
N	-1.065510	0.562516	-1.514607
N	-1.648986	1.760050	-1.320979
N	-2.630267	1.882518	-0.566755
C	0.162803	0.655887	-2.265144
C	-2.576096	-0.482275	-0.029783
C	-1.450273	-0.633011	-0.930101
C	-3.125306	0.789968	0.121759
C	-3.083223	-1.557915	0.698692
C	-4.194570	0.994172	0.994891
C	3.373872	-1.750296	-0.793493
C	0.364333	-0.367551	2.286058
C	-4.133224	-1.347474	1.568032
C	-4.689489	-0.072648	1.713325
C	3.928299	-1.108581	-2.040910
C	0.591065	-1.856282	2.369589
H	0.496507	-0.332594	-2.561576
H	-0.002356	1.245136	-3.165479
H	-2.653404	-2.543767	0.585747
H	-4.613845	1.985534	1.100372
H	4.076506	-1.665402	0.037295
H	3.173644	-2.807383	-0.958520
H	1.027093	0.171793	2.965616
H	-0.662272	-0.117670	2.548790
H	-4.532325	-2.173861	2.139965
H	-5.514681	0.076576	2.396187
H	4.212978	-0.069305	-1.878589
H	4.825040	-1.651628	-2.340560
H	3.219224	-1.152632	-2.867493
H	1.636856	-2.126826	2.226566
H	0.300603	-2.191950	3.365382
H	-0.015661	-2.398646	1.644687

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	1.829330
S1	P3	2.085514
S2	P3	1.921469
P3	O5	1.595743
P3	O4	1.601328
O4	C16	1.442285
O5	C17	1.445794
O6	C12	1.217197
N7	C10	1.442490
N7	N8	1.346114
N7	C12	1.385271
N8	N9	1.243690
N9	C13	1.383033
C10	H22	1.084585
C10	H23	1.088621
C11	C14	1.394581
C11	C12	1.449404
C11	C13	1.393987
C13	C15	1.395487
C14	C18	1.379326
C14	H24	1.081390
C15	C19	1.378114
C15	H25	1.081534
C16	C20	1.508389
C16	H27	1.088466
C16	H26	1.091380
C17	H28	1.091761
C17	C21	1.508212
C17	H29	1.088755
C18	C19	1.398471
C18	H30	1.081344
C19	H31	1.081439
C20	H32	1.089718
C20	H33	1.090337
C20	H34	1.089939
C21	H35	1.089646
C21	H36	1.090250
C21	H37	1.089843

Solvation input


CPCM Dielectric	-0.03583017Eh
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	-1994.76142637	Eh
Nuclear Repulsion	2337.34093861	Eh
Electronic Energy	-4332.10236498	Eh
One Electron Energy	-7391.94196919	Eh
Two Electron Energy	3059.83960421	Eh
Potential Energy	-3983.84507286	Eh
Kinetic Energy	1989.08364649	Eh
Virial Ratio	2.00285447
Dispersion correction	-0.022695642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.90551	-4.68805	-1.78254
y	-15.40214	13.58651	-1.81563
z	4.89473	-4.46075	0.43398
μ [Debye]			6.56075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76142637	Eh
Final Single Point Energy	-1994.78412201
CPCM Dielectric	-0.03583017	Eh
Nuclear Repulsion	2337.34093861	Eh
Dispersion correction	-0.022695642	Eh

Report data

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