Azinphos-methyl_CONF80_water

Title:	Azinphos-methyl_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387309
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H12N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Azinphos-methyl_CONF80_water
S	-1.215794	-0.530020	-0.880773
S	-4.132624	0.643742	-1.746609
P	-3.029921	0.254309	-0.226491
O	-2.692597	1.442276	0.785906
O	-3.585114	-0.760463	0.876715
O	0.997504	1.447874	0.841457
N	1.050105	-0.798017	0.528696
N	1.665553	-1.958175	0.225447
N	2.891030	-1.992902	0.014515
C	3.076200	0.402808	0.358506
C	-0.372421	-0.924484	0.708476
C	1.648119	0.448780	0.596977
C	3.648095	-0.837493	0.072869
C	3.869328	1.549589	0.397506
C	5.018866	-0.939292	-0.171020
C	5.222298	1.441635	0.154850
C	5.795890	0.197588	-0.127970
C	-2.230020	2.700255	0.278492
C	-4.104915	-2.031396	0.467601
H	-0.589915	-1.950401	0.987970
H	-0.710020	-0.258404	1.497542
H	3.426477	2.511680	0.615748
H	5.450397	-1.906407	-0.391189
H	5.845843	2.324608	0.182173
H	6.858717	0.129140	-0.315935
H	-1.907856	3.281243	1.139373
H	-3.035397	3.226900	-0.234292
H	-1.387288	2.574938	-0.403653
H	-3.348347	-2.619695	-0.053458
H	-4.974879	-1.907188	-0.176631
H	-4.398298	-2.551558	1.374861

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	C11	1.841899
S1	P3	2.081901
S2	P3	1.917908
P3	O4	1.596872
P3	O5	1.598457
O4	C18	1.433163
O5	C19	1.432773
O6	C12	1.217070
N7	C11	1.439408
N7	N8	1.347851
N7	C12	1.384480
N8	N9	1.243982
N9	C13	1.382578
C10	C14	1.394876
C10	C12	1.448585
C10	C13	1.395349
C11	H21	1.086398
C11	H20	1.085323
C13	C15	1.396015
C14	H22	1.081372
C14	C16	1.378791
C15	C17	1.377721
C15	H23	1.081668
C16	C17	1.398802
C16	H24	1.081294
C17	H25	1.081488
C18	H26	1.087406
C18	H27	1.090383
C18	H28	1.091432
C19	H31	1.086169
C19	H29	1.090868
C19	H30	1.089633

Solvation input


CPCM Dielectric	-0.03278025Eh
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	-1916.11946526	Eh
Nuclear Repulsion	1888.69129891	Eh
Electronic Energy	-3804.81076417	Eh
One Electron Energy	-6390.09890455	Eh
Two Electron Energy	2585.28814038	Eh
Potential Energy	-3826.95461934	Eh
Kinetic Energy	1910.83515408	Eh
Virial Ratio	2.00276545
Dispersion correction	-0.014352435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.32538	-1.80265	2.52274
y	2.25484	-2.49178	-0.23694
z	4.38891	-3.26599	1.12292
μ [Debye]			7.04462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.11946526	Eh
Final Single Point Energy	-1916.1338177
CPCM Dielectric	-0.03278025	Eh
Nuclear Repulsion	1888.69129891	Eh
Dispersion correction	-0.014352435	Eh

Report data

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