Diazinon_CONF3_octanol

Title:	Diazinon_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385212
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H21N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Diazinon_CONF3_octanol
S	-1.762531	-0.674093	-1.632851
P	-1.625334	0.137521	0.097521
O	-0.428290	1.230454	0.332137
O	-2.849110	1.050595	0.546921
O	-1.413689	-0.789061	1.368887
N	1.236763	-0.294704	-0.033437
N	3.495693	0.350692	0.057261
C	2.945080	-1.932295	-0.545248
C	2.537238	-0.545138	-0.130786
C	2.913378	-2.012355	-2.074110
C	2.073489	-3.017783	0.073205
C	0.886597	0.937745	0.246926
C	3.132804	1.598603	0.359081
C	1.796636	1.957192	0.459349
C	4.212700	2.605503	0.580616
C	-3.718538	1.723475	-0.384322
C	-1.859164	-2.159462	1.409798
C	-3.067614	2.926483	-1.019380
C	-3.357885	-2.272730	1.540857
H	3.977730	-2.072965	-0.217123
H	3.246541	-2.995085	-2.411462
H	3.566042	-1.266468	-2.530498
H	1.901371	-1.853359	-2.452647
H	2.049789	-2.951952	1.162136
H	2.465421	-4.002116	-0.187433
H	1.046095	-2.965220	-0.288591
H	1.487250	2.966061	0.695166
H	4.104156	3.085214	1.554250
H	5.194904	2.141119	0.527989
H	4.163407	3.395257	-0.170982
H	-4.056444	1.013559	-1.141801
H	-4.583726	2.016235	0.208663
H	-1.500192	-2.684737	0.522434
H	-1.356820	-2.585724	2.276696
H	-3.805607	3.442395	-1.635453
H	-2.706921	3.631225	-0.269559
H	-2.236394	2.648848	-1.668936
H	-3.728598	-1.725493	2.407888
H	-3.876232	-1.912145	0.651240
H	-3.622548	-3.323239	1.669759

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.916175
P2	O5	1.587362
P2	O3	1.637822
P2	O4	1.591632
O3	C12	1.349766
O4	C16	1.440794
O5	C17	1.441569
N6	C9	1.327942
N6	C12	1.311545
N7	C9	1.325334
N7	C13	1.334191
C8	C9	1.504101
C8	H20	1.092621
C8	C11	1.523299
C8	C10	1.531285
C10	H21	1.091129
C10	H23	1.092121
C10	H22	1.091150
C11	H26	1.090503
C11	H25	1.091079
C11	H24	1.091176
C12	C14	1.382956
C13	C14	1.387078
C13	C15	1.493017
C14	H27	1.081271
C15	H29	1.087726
C15	H28	1.090811
C15	H30	1.091348
C16	H32	1.088986
C16	C18	1.508055
C16	H31	1.091758
C17	C19	1.508698
C17	H34	1.088835
C17	H33	1.091874
C18	H37	1.090840
C18	H35	1.091029
C18	H36	1.090409
C19	H38	1.090247
C19	H40	1.090977
C19	H39	1.090928

Solvation input


CPCM Dielectric	-0.01975458Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
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	-1544.89574908	Eh
Nuclear Repulsion	1901.69217016	Eh
Electronic Energy	-3446.58791924	Eh
One Electron Energy	-5901.74844525	Eh
Two Electron Energy	2455.16052601	Eh
Potential Energy	-3084.74511294	Eh
Kinetic Energy	1539.84936386	Eh
Virial Ratio	2.00327719
Dispersion correction	-0.019171412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.81509	-4.30887	-0.49377
y	-5.64466	6.40976	0.76510
z	-0.72066	1.50787	0.78721
μ [Debye]			3.05955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89574908	Eh
Final Single Point Energy	-1544.9149205
CPCM Dielectric	-0.01975458	Eh
Nuclear Repulsion	1901.69217016	Eh
Dispersion correction	-0.019171412	Eh

Report data

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