Azamethiphos_CONF65_water

Title:	Azamethiphos_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387556
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_CONF65_water
Cl	-4.823795	0.116636	-2.036747
S	1.273250	1.600980	1.373804
P	2.758335	0.557663	0.364697
O	-0.732211	-2.300524	-0.017489
O	1.903020	-0.225409	-0.735678
O	3.567582	1.705344	-0.378982
O	1.086778	-2.509117	1.295523
O	3.642818	-0.286980	1.199201
N	-0.289326	-0.640128	1.379070
N	-2.087880	0.835935	0.724012
C	-1.397998	-0.267722	0.644119
C	0.457856	0.213024	2.248007
C	-1.663193	-1.324239	-0.211362
C	0.141176	-1.865299	0.938350
C	-2.719921	-1.277442	-1.074789
C	-3.461671	-0.094820	-1.000433
C	-3.127873	0.914928	-0.111963
C	2.550170	-1.196500	-1.579715
C	2.975898	2.605986	-1.329426
H	-0.205582	0.684970	2.969722
H	1.189314	-0.373872	2.797377
H	-2.962053	-2.079087	-1.758560
H	-3.715690	1.822126	-0.070264
H	3.303307	-0.722665	-2.209249
H	1.775587	-1.623352	-2.209972
H	3.011237	-1.987003	-0.989841
H	3.792901	3.035442	-1.902543
H	2.444124	3.407322	-0.816999
H	2.296648	2.092176	-2.008440

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	1.724541
S2	P3	2.076604
S2	C12	1.831808
P3	O6	1.589060
P3	O5	1.598621
P3	O8	1.480584
O4	C14	1.365963
O4	C13	1.362882
O5	C18	1.440215
O6	C19	1.436868
O7	C14	1.198431
N9	C14	1.371353
N9	C11	1.381301
N9	C12	1.428706
N10	C17	1.336667
N10	C11	1.303986
C11	C13	1.385065
C12	H20	1.088005
C12	H21	1.086869
C13	C15	1.365419
C15	C16	1.397969
C15	H22	1.081113
C16	C17	1.385782
C17	H23	1.081793
C18	H26	1.088774
C18	H24	1.089976
C18	H25	1.086004
C19	H28	1.089727
C19	H27	1.086457
C19	H29	1.089239

Solvation input


CPCM Dielectric	-0.04817279Eh
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	-2034.60464507	Eh
Nuclear Repulsion	2002.49747593	Eh
Electronic Energy	-4037.10212100	Eh
One Electron Energy	-6782.78182997	Eh
Two Electron Energy	2745.67970897	Eh
Potential Energy	-4063.74587095	Eh
Kinetic Energy	2029.14122588	Eh
Virial Ratio	2.00269248
Dispersion correction	-0.015704120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.14513	-16.28109	-2.13596
y	3.36414	-2.12603	1.23811
z	-3.64635	1.63187	-2.01448
μ [Debye]			8.09927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60464507	Eh
Final Single Point Energy	-2034.62034919
CPCM Dielectric	-0.04817279	Eh
Nuclear Repulsion	2002.49747593	Eh
Dispersion correction	-0.015704120	Eh

Report data

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