Diazinon_CONF83_gas

Title:	Diazinon_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385231
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_CONF83_gas
S	-1.705016	0.106167	-2.006776
P	-1.642680	0.570965	-0.154314
O	-0.326863	1.406766	0.356406
O	-2.734971	1.601425	0.374673
O	-1.741602	-0.585069	0.931309
N	1.123017	-0.315723	-0.070073
N	3.445136	0.006613	0.151121
C	2.637844	-2.152135	-0.562700
C	2.383393	-0.728957	-0.144522
C	1.586913	-2.683123	-1.528134
C	2.747714	-3.029617	0.686375
C	0.928271	0.930995	0.295949
C	3.239872	1.261934	0.542672
C	1.962112	1.792163	0.624853
C	4.440175	2.087741	0.883347
C	-3.576611	2.366374	-0.495420
C	-1.922342	-1.963563	0.588966
C	-4.881263	1.651172	-0.757440
C	-1.400888	-2.808307	1.724829
H	3.613005	-2.154059	-1.056260
H	1.464400	-2.033712	-2.394363
H	0.612515	-2.768457	-1.049797
H	1.874223	-3.672729	-1.885237
H	1.810691	-3.031143	1.245793
H	3.538398	-2.679990	1.349908
H	2.971260	-4.061001	0.410985
H	1.775903	2.813664	0.924762
H	4.386857	2.446263	1.912148
H	5.348435	1.502990	0.764751
H	4.504383	2.966058	0.239822
H	-3.742200	3.312702	0.019300
H	-3.062132	2.578405	-1.435000
H	-2.985644	-2.147656	0.419020
H	-1.395605	-2.188318	-0.339146
H	-5.531519	2.282205	-1.364121
H	-4.712851	0.723267	-1.303052
H	-5.403410	1.423709	0.171455
H	-0.335280	-2.641415	1.875430
H	-1.919433	-2.594271	2.658470
H	-1.549175	-3.862799	1.492012

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	1.910900
P2	O4	1.592098
P2	O3	1.640357
P2	O5	1.588955
O3	C12	1.343642
O4	C16	1.431980
O5	C17	1.431821
N6	C12	1.313851
N6	C9	1.328478
N7	C9	1.325053
N7	C13	1.330893
C8	C9	1.505010
C8	C11	1.530436
C8	H20	1.092952
C8	C10	1.522651
C10	H23	1.090591
C10	H21	1.089540
C10	H22	1.088825
C11	H26	1.090672
C11	H24	1.091312
C11	H25	1.089815
C12	C14	1.385141
C13	C14	1.385845
C13	C15	1.496243
C14	H27	1.080779
C15	H29	1.086708
C15	H28	1.090785
C15	H30	1.090728
C16	H31	1.089905
C16	H32	1.091997
C16	C18	1.510723
C17	H33	1.092421
C17	H34	1.090577
C17	C19	1.508540
C18	H36	1.089524
C18	H35	1.090457
C18	H37	1.089598
C19	H38	1.089061
C19	H39	1.089213
C19	H40	1.090021

Total SCF energy

	Value	Units
Total Energy	-1544.87549965	Eh
Nuclear Repulsion	1901.06057584	Eh
Electronic Energy	-3445.93607549	Eh
One Electron Energy	-5899.41587578	Eh
Two Electron Energy	2453.47980029	Eh
Potential Energy	-3084.77300316	Eh
Kinetic Energy	1539.89750351	Eh
Virial Ratio	2.00323268
Dispersion correction	-0.019576336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.85050	-4.00401	-0.15352
y	-13.55479	13.82417	0.26939
z	3.72739	-3.13779	0.58961
μ [Debye]			1.69325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.87549965	Eh
Final Single Point Energy	-1544.89507599
Nuclear Repulsion	1901.06057584	Eh
Dispersion correction	-0.019576336	Eh

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