Azamethiphos_CONF53_water

Title:	Azamethiphos_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387563
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_CONF53_water
Cl	-5.219033	-0.046967	0.458806
S	1.475524	1.326192	-1.556971
P	2.270240	1.382704	0.356022
O	-0.479143	-2.027099	0.932987
O	1.090859	0.775090	1.233717
O	3.380842	0.244425	0.471959
O	1.676562	-2.354413	0.373554
O	2.717322	2.759721	0.660084
N	0.251397	-1.050501	-0.917578
N	-1.797047	0.087229	-1.518585
C	-1.068908	-0.677855	-0.753760
C	1.183027	-0.464461	-1.830019
C	-1.504553	-1.307437	0.400902
C	0.616699	-1.847601	0.138948
C	-2.788645	-1.157501	0.839454
C	-3.574055	-0.333699	0.028941
C	-3.059817	0.257569	-1.114162
C	1.259901	0.513563	2.640374
C	4.656755	0.427810	-0.157663
H	2.119457	-1.014276	-1.790100
H	0.801573	-0.524108	-2.847659
H	-3.166895	-1.630583	1.735054
H	-3.684357	0.890897	-1.730092
H	1.854773	-0.384666	2.795621
H	0.264744	0.364012	3.049141
H	1.728020	1.357489	3.146031
H	5.178637	1.288339	0.257810
H	4.548077	0.554480	-1.235351
H	5.232640	-0.471791	0.037131

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	1.724225
S2	P3	2.072272
S2	C12	1.834815
P3	O5	1.590749
P3	O8	1.479362
P3	O6	1.594540
O4	C13	1.361063
O4	C14	1.365133
O5	C18	1.440714
O6	C19	1.434576
O7	C14	1.198002
N9	C14	1.372975
N9	C11	1.381632
N9	C12	1.429659
N10	C17	1.336848
N10	C11	1.304031
C11	C13	1.385426
C12	H20	1.086642
C12	H21	1.088419
C13	C15	1.365174
C15	H22	1.081193
C15	C16	1.397301
C16	C17	1.385902
C17	H23	1.081908
C18	H26	1.089512
C18	H24	1.088480
C18	H25	1.086183
C19	H29	1.085758
C19	H28	1.090535
C19	H27	1.088802

Solvation input


CPCM Dielectric	-0.04320516Eh
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	-2034.60582396	Eh
Nuclear Repulsion	2020.61248386	Eh
Electronic Energy	-4055.21830781	Eh
One Electron Energy	-6818.95465714	Eh
Two Electron Energy	2763.73634933	Eh
Potential Energy	-4063.76024334	Eh
Kinetic Energy	2029.15441938	Eh
Virial Ratio	2.00268654
Dispersion correction	-0.016555677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.81308	-19.36943	-0.55635
y	-0.95176	-0.65019	-1.60195
z	2.18599	-2.49143	-0.30544
μ [Debye]			4.37977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60582396	Eh
Final Single Point Energy	-2034.62237963
CPCM Dielectric	-0.04320516	Eh
Nuclear Repulsion	2020.61248386	Eh
Dispersion correction	-0.016555677	Eh

Report data

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