Azamethiphos_CONF12_gas

Title:	Azamethiphos_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387638
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H10ClN2O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Azamethiphos_CONF12_gas
Cl	-4.760150	0.884190	0.740828
S	2.781675	-0.897849	-0.016279
P	1.870999	0.923828	0.397916
O	-1.060309	-1.034910	-2.294295
O	1.647287	0.868511	1.972879
O	3.120218	1.908335	0.249653
O	0.938462	-1.998206	-2.741739
O	0.688042	1.248460	-0.423114
N	0.189648	-1.669502	-0.577704
N	-1.264867	-0.913364	1.190009
C	-0.942198	-1.080378	-0.058201
C	1.352415	-2.038061	0.158500
C	-1.706433	-0.701613	-1.155085
C	0.136465	-1.612111	-1.956339
C	-2.909481	-0.085854	-0.970189
C	-3.265868	0.109361	0.370277
C	-2.439435	-0.309605	1.398786
C	0.695839	1.726153	2.602321
C	3.474684	2.410595	-1.038119
H	1.074616	-2.116256	1.206815
H	1.731930	-2.999385	-0.183658
H	-3.540228	0.237903	-1.785562
H	-2.733433	-0.158119	2.429376
H	1.124598	2.714516	2.770592
H	0.453305	1.274742	3.560789
H	-0.214299	1.821788	2.011564
H	3.841150	1.612723	-1.686444
H	4.271587	3.133285	-0.883501
H	2.629751	2.900169	-1.521298

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	1.723527
S2	C12	1.836686
S2	P3	2.078316
P3	O8	1.476097
P3	O5	1.591733
P3	O6	1.597430
O4	C14	1.371001
O4	C13	1.351430
O5	C18	1.427235
O6	C19	1.426979
O7	C14	1.187064
N9	C11	1.377689
N9	C14	1.380854
N9	C12	1.424731
N10	C11	1.300014
N10	C17	1.337057
C11	C13	1.389486
C12	H20	1.087314
C12	H21	1.088691
C13	C15	1.364064
C15	C16	1.400703
C15	H22	1.080506
C16	C17	1.384325
C17	H23	1.082358
C18	H24	1.090418
C18	H25	1.086856
C18	H26	1.089262
C19	H27	1.091431
C19	H28	1.086850
C19	H29	1.089521

Total SCF energy

	Value	Units
Total Energy	-2034.58351428	Eh
Nuclear Repulsion	2029.20821857	Eh
Electronic Energy	-4063.79173285	Eh
One Electron Energy	-6836.40675986	Eh
Two Electron Energy	2772.61502701	Eh
Potential Energy	-4063.83128682	Eh
Kinetic Energy	2029.24777254	Eh
Virial Ratio	2.00262942
Dispersion correction	-0.016174262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.03558	-12.99339	0.04218
y	5.90685	-5.44159	0.46526
z	4.31316	-3.33013	0.98302
μ [Debye]			2.76645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.58351428	Eh
Final Single Point Energy	-2034.59968854
Nuclear Repulsion	2029.20821857	Eh
Dispersion correction	-0.016174262	Eh

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