Azamethiphos_CONF56_water

Title:	Azamethiphos_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387561
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H10ClN2O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Azamethiphos_CONF56_water
Cl	-5.067654	0.991142	-1.076721
S	1.186816	0.064490	2.188093
P	2.381113	0.980706	0.763557
O	-0.437977	-1.114470	-1.949950
O	3.447786	-0.078377	0.233067
O	1.403489	1.108908	-0.484109
O	1.555688	-1.997430	-1.387894
O	2.937697	2.227541	1.333841
N	-0.022448	-1.400080	0.208043
N	-2.083401	-0.469527	1.066338
C	-1.266146	-0.806642	0.107706
C	0.747814	-1.533543	1.404177
C	-1.507347	-0.648323	-1.247379
C	0.495527	-1.550123	-1.054069
C	-2.675659	-0.099160	-1.691728
C	-3.553258	0.273620	-0.670238
C	-3.234694	0.078116	0.664445
C	4.599516	-0.388519	1.030910
C	1.878298	1.573010	-1.762787
H	0.172856	-2.059768	2.163932
H	1.640904	-2.116255	1.195758
H	-2.903481	0.039178	-2.739606
H	-3.929649	0.370297	1.440377
H	4.309780	-0.847197	1.976738
H	5.192797	0.503491	1.227047
H	5.192666	-1.096242	0.459581
H	2.434862	0.789247	-2.273216
H	2.503678	2.458777	-1.655087
H	0.997683	1.829718	-2.344451

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.724373
S2	P3	2.072462
S2	C12	1.833291
P3	O6	1.590237
P3	O8	1.479732
P3	O5	1.594010
O4	C14	1.365220
O4	C13	1.361782
O5	C18	1.434999
O6	C19	1.440782
O7	C14	1.198109
N9	C11	1.381673
N9	C12	1.428934
N9	C14	1.372493
N10	C17	1.336752
N10	C11	1.304043
C11	C13	1.385460
C12	H20	1.088447
C12	H21	1.086555
C13	C15	1.365276
C15	C16	1.397350
C15	H22	1.081244
C16	C17	1.386032
C17	H23	1.081851
C18	H25	1.089098
C18	H24	1.090377
C18	H26	1.085871
C19	H29	1.086147
C19	H27	1.088387
C19	H28	1.089625

Solvation input


CPCM Dielectric	-0.04294772Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2034.60606326	Eh
Nuclear Repulsion	2016.19327173	Eh
Electronic Energy	-4050.79933499	Eh
One Electron Energy	-6810.16736614	Eh
Two Electron Energy	2759.36803115	Eh
Potential Energy	-4063.75985520	Eh
Kinetic Energy	2029.15379195	Eh
Virial Ratio	2.00268697
Dispersion correction	-0.016379882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.25981	-19.90652	-0.64671
y	-2.47825	1.05610	-1.42216
z	0.19858	-0.89355	-0.69496
μ [Debye]			4.34621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60606326	Eh
Final Single Point Energy	-2034.62244314
CPCM Dielectric	-0.04294772	Eh
Nuclear Repulsion	2016.19327173	Eh
Dispersion correction	-0.016379882	Eh

Report data

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