Azamethiphos_CONF46_water

Title:	Azamethiphos_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387566
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_CONF46_water
Cl	-5.132238	0.984323	-0.955883
S	1.199067	0.023714	2.168831
P	2.373175	0.979305	0.750013
O	-0.501308	-1.054599	-1.973137
O	3.436336	-0.061547	0.176543
O	1.376254	1.137331	-0.478335
O	1.505805	-1.944133	-1.472949
O	2.937530	2.211392	1.344074
N	-0.041160	-1.390848	0.168379
N	-2.093399	-0.502799	1.090414
C	-1.291855	-0.806391	0.107523
C	0.751534	-1.553119	1.345893
C	-1.560334	-0.614724	-1.238189
C	0.451937	-1.507396	-1.106923
C	-2.742288	-0.065992	-1.645587
C	-3.602789	0.272448	-0.597758
C	-3.256359	0.046074	0.724950
C	4.608675	-0.374800	0.941730
C	1.821726	1.644102	-1.751500
H	0.191595	-2.100556	2.101887
H	1.642619	-2.127111	1.106972
H	-2.992850	0.095229	-2.684959
H	-3.938298	0.312874	1.521297
H	4.344002	-0.811704	1.905295
H	5.220929	0.511828	1.101412
H	5.171864	-1.102246	0.364445
H	2.374108	0.880610	-2.296197
H	2.441820	2.531670	-1.628978
H	0.927024	1.910282	-2.306996

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	1.724597
S2	P3	2.074784
S2	C12	1.834098
P3	O6	1.589862
P3	O8	1.479677
P3	O5	1.594538
O4	C14	1.365294
O4	C13	1.362048
O5	C18	1.434579
O6	C19	1.440906
O7	C14	1.198062
N9	C11	1.381858
N9	C12	1.428718
N9	C14	1.372269
N10	C17	1.336900
N10	C11	1.304115
C11	C13	1.385553
C12	H20	1.088460
C12	H21	1.086546
C13	C15	1.365319
C15	C16	1.397480
C15	H22	1.081234
C16	C17	1.385935
C17	H23	1.081846
C18	H25	1.089249
C18	H24	1.090594
C18	H26	1.086102
C19	H29	1.086241
C19	H27	1.088458
C19	H28	1.089635

Solvation input


CPCM Dielectric	-0.04297387Eh
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	-2034.60614114	Eh
Nuclear Repulsion	2014.04765613	Eh
Electronic Energy	-4048.65379726	Eh
One Electron Energy	-6805.87377137	Eh
Two Electron Energy	2757.21997411	Eh
Potential Energy	-4063.75068554	Eh
Kinetic Energy	2029.14454440	Eh
Virial Ratio	2.00269158
Dispersion correction	-0.016325090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.33220	-19.99218	-0.65998
y	-2.29987	0.91258	-1.38729
z	-0.21181	-0.51370	-0.72551
μ [Debye]			4.31845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60614114	Eh
Final Single Point Energy	-2034.62246623
CPCM Dielectric	-0.04297387	Eh
Nuclear Repulsion	2014.04765613	Eh
Dispersion correction	-0.016325090	Eh

Report data

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