Azamethiphos_CONF52_water

Title:	Azamethiphos_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387564
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_CONF52_water
Cl	-5.018425	1.170896	-0.862512
S	1.294118	-0.009220	2.197934
P	2.283921	0.984492	0.674118
O	-0.527718	-1.152808	-1.894101
O	3.266964	-0.045435	-0.039253
O	1.140536	1.155907	-0.418420
O	1.447643	-2.114730	-1.404110
O	2.911177	2.209318	1.216696
N	-0.033951	-1.428977	0.249218
N	-2.019210	-0.403671	1.177214
C	-1.256553	-0.787351	0.191600
C	0.780436	-1.587649	1.412724
C	-1.546062	-0.633424	-1.154637
C	0.423170	-1.617106	-1.032173
C	-2.703516	-0.032832	-1.559087
C	-3.522886	0.388314	-0.508422
C	-3.160173	0.191209	0.814552
C	4.506004	-0.411004	0.583782
C	1.403070	1.723740	-1.714834
H	0.226766	-2.107001	2.192778
H	1.651063	-2.187131	1.162210
H	-2.964168	0.108060	-2.599012
H	-3.809944	0.521833	1.613873
H	4.969342	-1.155137	-0.057777
H	4.338461	-0.846109	1.570066
H	5.166510	0.450407	0.673737
H	1.937901	1.015514	-2.345347
H	1.973778	2.648197	-1.632483
H	0.435522	1.943929	-2.157108

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	1.724660
S2	C12	1.836263
S2	P3	2.071036
P3	O6	1.590708
P3	O8	1.479202
P3	O5	1.592489
O4	C14	1.364801
O4	C13	1.361467
O5	C18	1.434236
O6	C19	1.439461
O7	C14	1.198128
N9	C12	1.429038
N9	C11	1.381940
N9	C14	1.373432
N10	C11	1.303952
N10	C17	1.336863
C11	C13	1.385591
C12	H21	1.086337
C12	H20	1.088467
C13	C15	1.365280
C15	C16	1.397365
C15	H22	1.081311
C16	C17	1.385883
C17	H23	1.081864
C18	H26	1.089215
C18	H25	1.090937
C18	H24	1.086284
C19	H27	1.088657
C19	H28	1.089546
C19	H29	1.086388

Solvation input


CPCM Dielectric	-0.04341662Eh
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	-2034.60512404	Eh
Nuclear Repulsion	2029.11888741	Eh
Electronic Energy	-4063.72401145	Eh
One Electron Energy	-6835.92426503	Eh
Two Electron Energy	2772.20025358	Eh
Potential Energy	-4063.75843752	Eh
Kinetic Energy	2029.15331348	Eh
Virial Ratio	2.00268674
Dispersion correction	-0.016855800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.04485	-18.82351	-0.77866
y	-2.40360	1.10259	-1.30101
z	-1.08376	0.31587	-0.76789
μ [Debye]			4.32002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60512404	Eh
Final Single Point Energy	-2034.62197984
CPCM Dielectric	-0.04341662	Eh
Nuclear Repulsion	2029.11888741	Eh
Dispersion correction	-0.016855800	Eh

Report data

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