Diazinon_CONF1_gas

Title:	Diazinon_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385248
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_CONF1_gas
S	-1.809141	-0.349370	-1.723674
P	-1.729948	0.246271	0.091191
O	-0.505001	1.279721	0.460771
O	-2.930401	1.150916	0.611546
O	-1.646080	-0.823698	1.258339
N	1.116820	-0.281955	0.067072
N	3.385293	0.341512	-0.014217
C	2.775599	-1.973845	-0.406792
C	2.412836	-0.546525	-0.100347
C	2.045974	-2.459531	-1.657649
C	2.477315	-2.868905	0.795477
C	0.791633	0.962395	0.310801
C	3.049066	1.606077	0.255894
C	1.729986	1.981318	0.424764
C	4.166823	2.593928	0.344790
C	-3.687819	2.000532	-0.255867
C	-1.570342	-2.234049	1.022415
C	-2.922495	3.228239	-0.697252
C	-2.947226	-2.847067	0.917050
H	3.851484	-1.986148	-0.592309
H	0.964402	-2.410757	-1.529755
H	2.318900	-3.491996	-1.879311
H	2.300965	-1.854706	-2.528179
H	3.013785	-2.538044	1.685272
H	2.779294	-3.896211	0.588321
H	1.411778	-2.871820	1.025448
H	1.438241	3.000723	0.631917
H	3.832616	3.557937	0.723761
H	4.956241	2.214266	0.992057
H	4.608852	2.748418	-0.640567
H	-4.026803	1.427526	-1.122040
H	-4.563574	2.280438	0.328436
H	-0.982200	-2.430547	0.124623
H	-1.024127	-2.634950	1.876010
H	-2.531859	3.783538	0.154628
H	-2.093867	2.970018	-1.356205
H	-3.590554	3.887643	-1.252183
H	-3.475316	-2.476146	0.038999
H	-2.860415	-3.929766	0.821188
H	-3.546168	-2.633796	1.801896

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	1.911752
P2	O5	1.585592
P2	O3	1.644720
P2	O4	1.590673
O3	C12	1.343297
O4	C16	1.431061
O5	C17	1.431952
N6	C9	1.333298
N6	C12	1.309029
N7	C9	1.319735
N7	C13	1.336089
C8	C9	1.504243
C8	C11	1.528253
C8	H20	1.091832
C8	C10	1.527379
C10	H21	1.090199
C10	H22	1.090691
C10	H23	1.090255
C11	H25	1.090625
C11	H26	1.090075
C11	H24	1.090415
C12	C14	1.389855
C13	C15	1.494367
C13	C14	1.381772
C14	H27	1.080377
C15	H28	1.088406
C15	H29	1.089164
C15	H30	1.090956
C16	H32	1.089360
C16	C18	1.512550
C16	H31	1.092475
C17	C19	1.510861
C17	H34	1.089815
C17	H33	1.091125
C18	H36	1.089735
C18	H37	1.090443
C18	H35	1.089336
C19	H40	1.089573
C19	H38	1.089695
C19	H39	1.090396

Total SCF energy

	Value	Units
Total Energy	-1544.87807995	Eh
Nuclear Repulsion	1912.16883039	Eh
Electronic Energy	-3457.04691034	Eh
One Electron Energy	-5921.58210756	Eh
Two Electron Energy	2464.53519723	Eh
Potential Energy	-3084.77621868	Eh
Kinetic Energy	1539.89813874	Eh
Virial Ratio	2.00323394
Dispersion correction	-0.019712206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.83269	-5.90769	-0.07501
y	-7.57268	8.05430	0.48162
z	0.09166	0.37206	0.46372
μ [Debye]			1.71005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.87807995	Eh
Final Single Point Energy	-1544.89779215
Nuclear Repulsion	1912.16883039	Eh
Dispersion correction	-0.019712206	Eh

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