Azamethiphos_CONF53_octanol

Title:	Azamethiphos_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387593
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_octanol
Cl	-5.281966	-0.065904	0.383171
S	1.459912	1.315739	-1.543850
P	2.299855	1.388682	0.350532
O	-0.547136	-2.034325	0.942329
O	1.146753	0.764640	1.253183
O	3.422658	0.259630	0.443890
O	1.614795	-2.367803	0.415681
O	2.738325	2.768873	0.640503
N	0.218562	-1.038891	-0.879829
N	-1.818822	0.090348	-1.519617
C	-1.106387	-0.679997	-0.747352
C	1.153363	-0.474991	-1.800303
C	-1.562145	-1.318576	0.396184
C	0.563451	-1.853526	0.170969
C	-2.856300	-1.172687	0.806177
C	-3.627358	-0.345203	-0.015938
C	-3.090318	0.255827	-1.144263
C	1.355267	0.496198	2.650676
C	4.704754	0.473236	-0.156637
H	2.085299	-1.032729	-1.753631
H	0.767201	-0.542763	-2.816459
H	-3.253373	-1.650591	1.691296
H	-3.702805	0.893024	-1.769314
H	1.951902	-0.404570	2.787000
H	0.371860	0.346994	3.088741
H	1.839557	1.335825	3.149667
H	5.205924	1.336691	0.277795
H	4.618891	0.611603	-1.234844
H	5.292980	-0.418194	0.038709

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	1.724826
S2	P3	2.073526
S2	C12	1.834790
P3	O5	1.591808
P3	O8	1.476911
P3	O6	1.595043
O4	C13	1.356766
O4	C14	1.364217
O5	C18	1.438237
O6	C19	1.431793
O7	C14	1.195696
N9	C14	1.373592
N9	C11	1.379074
N9	C12	1.427974
N10	C17	1.336030
N10	C11	1.302839
C11	C13	1.386785
C12	H20	1.087085
C12	H21	1.089168
C13	C15	1.365363
C15	H22	1.081432
C15	C16	1.398261
C16	C17	1.386638
C17	H23	1.082520
C18	H26	1.090185
C18	H24	1.089009
C18	H25	1.086854
C19	H29	1.085734
C19	H28	1.090435
C19	H27	1.088787

Solvation input


CPCM Dielectric	-0.03523005Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2034.60869253	Eh
Nuclear Repulsion	2013.26928386	Eh
Electronic Energy	-4047.87797639	Eh
One Electron Energy	-6804.24001190	Eh
Two Electron Energy	2756.36203550	Eh
Potential Energy	-4063.78390841	Eh
Kinetic Energy	2029.17521588	Eh
Virial Ratio	2.00267768
Dispersion correction	-0.016313992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.25723	-19.67447	-0.41724
y	-0.86569	-0.64921	-1.51489
z	2.37365	-2.62943	-0.25578
μ [Debye]			4.04650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60869253	Eh
Final Single Point Energy	-2034.62500652
CPCM Dielectric	-0.03523005	Eh
Nuclear Repulsion	2013.26928386	Eh
Dispersion correction	-0.016313992	Eh

Report data

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