Diazinon_CONF14_gas

Title:	Diazinon_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385246
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_gas
S	-1.618109	0.108835	-1.784897
P	-1.527820	0.682284	0.038291
O	-0.196924	1.544574	0.466877
O	-2.586465	1.765175	0.525865
O	-1.641279	-0.414967	1.182333
N	1.226758	-0.207824	0.104921
N	3.556355	0.128124	0.076108
C	2.674990	-2.087557	-0.364022
C	2.483613	-0.630906	-0.039365
C	1.921172	-2.457747	-1.640170
C	2.245693	-2.961943	0.813372
C	1.052596	1.066478	0.349299
C	3.373513	1.424024	0.347257
C	2.108129	1.960148	0.489328
C	4.604599	2.262318	0.468450
C	-3.623742	2.278907	-0.316659
C	-1.604571	-1.823871	0.929103
C	-4.840222	1.382288	-0.319594
C	-2.996961	-2.378191	0.737613
H	3.745117	-2.228015	-0.528594
H	2.271885	-1.875482	-2.492628
H	0.851246	-2.275749	-1.538011
H	2.068462	-3.512360	-1.876274
H	1.182550	-2.844637	1.022306
H	2.796879	-2.712292	1.720464
H	2.430263	-4.013728	0.591752
H	1.940596	3.007842	0.692419
H	5.289553	1.823646	1.193337
H	5.130203	2.296200	-0.486468
H	4.378071	3.282305	0.772948
H	-3.861280	3.259908	0.093963
H	-3.248212	2.418939	-1.332562
H	-0.978573	-2.033603	0.061113
H	-1.121932	-2.260985	1.803083
H	-5.207373	1.205877	0.690966
H	-5.640003	1.852584	-0.892470
H	-4.619049	0.422680	-0.786335
H	-3.454372	-1.979043	-0.167429
H	-2.949026	-3.462718	0.634889
H	-3.639303	-2.148171	1.587002

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	1.913377
P2	O4	1.590946
P2	O3	1.642715
P2	O5	1.589234
O3	C12	1.343019
O4	C16	1.431681
O5	C17	1.431951
N6	C12	1.309159
N6	C9	1.333980
N7	C9	1.319180
N7	C13	1.336529
C8	C9	1.504613
C8	C11	1.528105
C8	H20	1.091780
C8	C10	1.527690
C10	H21	1.090283
C10	H23	1.090710
C10	H22	1.090092
C11	H26	1.090611
C11	H24	1.089811
C11	H25	1.090389
C12	C14	1.390109
C13	C15	1.494322
C13	C14	1.381597
C14	H27	1.080267
C15	H30	1.088305
C15	H28	1.089521
C15	H29	1.090539
C16	H32	1.092104
C16	C18	1.511211
C16	H31	1.089678
C17	C19	1.510857
C17	H34	1.089885
C17	H33	1.090535
C18	H37	1.089776
C18	H36	1.090420
C18	H35	1.089565
C19	H40	1.089483
C19	H38	1.089791
C19	H39	1.090435

Total SCF energy

	Value	Units
Total Energy	-1544.87698684	Eh
Nuclear Repulsion	1906.99088604	Eh
Electronic Energy	-3451.86787288	Eh
One Electron Energy	-5911.21637624	Eh
Two Electron Energy	2459.34850336	Eh
Potential Energy	-3084.76795641	Eh
Kinetic Energy	1539.89096957	Eh
Virial Ratio	2.00323790
Dispersion correction	-0.019847402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06011	-0.17248	-0.23259
y	-13.74392	13.96287	0.21895
z	0.79550	-0.31548	0.48002
μ [Debye]			1.46557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.87698684	Eh
Final Single Point Energy	-1544.89683424
Nuclear Repulsion	1906.99088604	Eh
Dispersion correction	-0.019847402	Eh

Report data

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