Diazinon_CONF14_water

Title:	Diazinon_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385187
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_CONF14_water
S	-1.635414	-0.185095	-1.786816
P	-1.512532	0.352442	0.048536
O	-0.238567	1.299883	0.443634
O	-2.665389	1.292980	0.605943
O	-1.429230	-0.766102	1.171502
N	1.337818	-0.319244	0.053884
N	3.628505	0.218998	0.036707
C	2.938128	-2.078148	-0.359867
C	2.623755	-0.637350	-0.070380
C	2.374623	-2.487249	-1.719436
C	2.413958	-2.986821	0.749682
C	1.057798	0.937850	0.296987
C	3.333272	1.498810	0.286944
C	2.021628	1.921121	0.427571
C	4.459020	2.471335	0.398842
C	-3.447347	2.178760	-0.224702
C	-1.952116	-2.097447	0.974315
C	-4.826824	1.611908	-0.431323
C	-3.459864	-2.130037	1.009588
H	4.025632	-2.165334	-0.395576
H	2.757599	-1.853713	-2.520688
H	1.285652	-2.427646	-1.733711
H	2.654863	-3.516103	-1.948137
H	1.324899	-2.960496	0.806684
H	2.810758	-2.701776	1.724918
H	2.711638	-4.018679	0.560304
H	1.768206	2.952378	0.629723
H	5.418765	1.962159	0.438546
H	4.465548	3.143704	-0.460672
H	4.351908	3.092065	1.287943
H	-3.483382	3.129504	0.304231
H	-2.946884	2.346367	-1.178545
H	-1.568954	-2.499224	0.034860
H	-1.528406	-2.682862	1.787787
H	-5.329971	1.429362	0.517407
H	-5.427661	2.325037	-0.996173
H	-4.793138	0.680219	-0.994884
H	-3.901014	-1.596684	0.166630
H	-3.791970	-3.166802	0.951337
H	-3.848651	-1.704958	1.934533

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	1.916393
P2	O5	1.587178
P2	O4	1.588834
P2	O3	1.636073
O3	C12	1.353933
O4	C16	1.444311
O5	C17	1.443874
N6	C9	1.330514
N6	C12	1.310647
N7	C9	1.324508
N7	C13	1.337049
C8	C9	1.502841
C8	C11	1.526938
C8	H20	1.091578
C8	C10	1.527524
C10	H22	1.090694
C10	H21	1.090891
C10	H23	1.090587
C11	H26	1.090508
C11	H24	1.090867
C11	H25	1.090773
C12	C14	1.383055
C13	C15	1.491856
C13	C14	1.385111
C14	H27	1.081008
C15	H30	1.089623
C15	H28	1.087174
C15	H29	1.091278
C16	H32	1.090125
C16	C18	1.505646
C16	H31	1.088569
C17	H34	1.088107
C17	C19	1.508513
C17	H33	1.091244
C18	H37	1.089394
C18	H36	1.090236
C18	H35	1.089297
C19	H40	1.089665
C19	H38	1.090714
C19	H39	1.090215

Solvation input


CPCM Dielectric	-0.02333112Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
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	-1544.88580686	Eh
Nuclear Repulsion	1892.36886030	Eh
Electronic Energy	-3437.25466716	Eh
One Electron Energy	-5883.19116807	Eh
Two Electron Energy	2445.93650091	Eh
Potential Energy	-3084.74698205	Eh
Kinetic Energy	1539.86117518	Eh
Virial Ratio	2.00326304
Dispersion correction	-0.019126690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77656	0.17881	-0.59775
y	-9.93973	10.63679	0.69706
z	1.02414	-0.28906	0.73509
μ [Debye]			2.98978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88580686	Eh
Final Single Point Energy	-1544.90493355
CPCM Dielectric	-0.02333112	Eh
Nuclear Repulsion	1892.3688603	Eh
Dispersion correction	-0.019126690	Eh

Report data

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