Diazinon_CONF12_gas

Title:	Diazinon_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385247
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_CONF12_gas
S	-1.364507	-2.034032	0.823526
P	-1.526954	-0.130574	0.849918
O	-0.218443	0.720885	1.356216
O	-1.983598	0.581626	-0.498688
O	-2.491326	0.514112	1.938167
N	1.028647	0.190034	-0.482750
N	3.340145	0.625972	-0.524671
C	2.310679	-0.410740	-2.451362
C	2.220031	0.175014	-1.068414
C	3.185797	-1.663071	-2.434799
C	2.840368	0.622226	-3.442880
C	0.967933	0.688454	0.733004
C	3.274215	1.131106	0.703869
C	2.074784	1.187900	1.397904
C	4.544919	1.624894	1.320384
C	-1.859318	-0.025924	-1.792428
C	-3.674449	-0.143023	2.396850
C	-3.167656	-0.647389	-2.220406
C	-4.802677	-0.078881	1.392146
H	1.296819	-0.695589	-2.741683
H	4.204684	-1.417132	-2.136250
H	3.221109	-2.115546	-3.426431
H	2.799914	-2.410956	-1.741579
H	2.882587	0.198234	-4.446779
H	3.844334	0.943618	-3.167271
H	2.202161	1.505878	-3.482327
H	2.003045	1.590632	2.398133
H	4.810580	1.022652	2.190459
H	5.359422	1.570591	0.602839
H	4.443000	2.655704	1.661054
H	-1.562026	0.778850	-2.464669
H	-1.060505	-0.766810	-1.787017
H	-3.442921	-1.179603	2.653593
H	-3.944299	0.378851	3.314373
H	-3.077844	-1.021406	-3.240958
H	-3.426027	-1.490556	-1.580250
H	-3.982907	0.075672	-2.198904
H	-4.588641	-0.677540	0.507354
H	-5.712824	-0.474327	1.843915
H	-4.998285	0.945684	1.078152

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	1.910560
P2	O5	1.590572
P2	O3	1.641195
P2	O4	1.592008
O3	C12	1.340497
O4	C16	1.434687
O5	C17	1.428984
N6	C9	1.327638
N6	C12	1.315358
N7	C13	1.329969
N7	C9	1.324264
C8	C10	1.527887
C8	C9	1.504616
C8	C11	1.526662
C8	H20	1.092400
C10	H21	1.089839
C10	H23	1.090317
C10	H22	1.090557
C11	H24	1.090580
C11	H25	1.089587
C11	H26	1.090736
C12	C14	1.384434
C13	C15	1.496197
C13	C14	1.386919
C14	H27	1.080647
C15	H30	1.090419
C15	H28	1.091009
C15	H29	1.086846
C16	H31	1.089932
C16	C18	1.510342
C16	H32	1.089515
C17	C19	1.512099
C17	H33	1.092712
C17	H34	1.089504
C18	H35	1.090633
C18	H36	1.089718
C18	H37	1.089915
C19	H40	1.089306
C19	H39	1.090340
C19	H38	1.089523

Total SCF energy

	Value	Units
Total Energy	-1544.87718104	Eh
Nuclear Repulsion	1889.35650005	Eh
Electronic Energy	-3434.23368109	Eh
One Electron Energy	-5875.94748944	Eh
Two Electron Energy	2441.71380835	Eh
Potential Energy	-3084.78053738	Eh
Kinetic Energy	1539.90335634	Eh
Virial Ratio	2.00322996
Dispersion correction	-0.019128061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.08305	-3.32200	-0.23895
y	-0.35280	0.96239	0.60959
z	-15.99885	15.91217	-0.08667
μ [Debye]			1.67877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.87718104	Eh
Final Single Point Energy	-1544.8963091
Nuclear Repulsion	1889.35650005	Eh
Dispersion correction	-0.019128061	Eh

Report data

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