/low-field_CCS Diazinon_C101

Title:	/low-field_CCS Diazinon_C101
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495151
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C12H22N2O3PS
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

41
/low-field_CCS Diazinon_C101
S	1.200996	0.263042	-2.431996
P	1.603972	-0.479537	-0.747477
O	0.405317	-1.526156	-0.155896
O	2.780288	-1.490685	-0.697307
O	1.784120	0.447383	0.507477
N	-1.218670	0.065555	0.000164
N	-3.408163	-0.622737	0.252744
C	-2.947490	1.779520	0.059387
C	-2.489415	0.351892	0.108767
C	-2.563665	2.387742	-1.293126
C	-2.346613	2.561167	1.230172
C	-0.848551	-1.212531	0.006176
C	-3.083696	-1.947211	0.302372
C	-1.768170	-2.266706	0.181935
C	-4.196618	-2.921231	0.471092
C	3.370519	-2.028030	0.516714
C	1.713105	1.892806	0.461580
C	4.687289	-1.348689	0.795212
C	1.732275	2.398523	1.880262
H	-4.037399	1.786017	0.155392
H	-3.025096	1.852899	-2.123506
H	-1.483057	2.360593	-1.432476
H	-2.895037	3.424237	-1.331948
H	-1.259698	2.576378	1.159196
H	-2.623536	2.131765	2.193468
H	-2.705681	3.588655	1.202261
H	-1.429096	-3.291006	0.194260
H	-4.730750	-2.733029	1.403926
H	-4.908179	-2.833981	-0.351677
H	-3.815114	-3.937878	0.490421
H	2.669964	-1.907782	1.343711
H	3.496347	-3.090405	0.318546
H	2.564502	2.257352	-0.112509
H	0.799715	2.170941	-0.064101
H	5.361802	-1.455292	-0.052895
H	4.544710	-0.288322	1.000757
H	5.155321	-1.806833	1.666884
H	2.650263	2.105837	2.388181
H	1.676024	3.487172	1.878949
H	0.885629	2.008406	2.445595
H	-4.379061	-0.354584	0.325670

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	P2	1.884520
P2	O4	1.551985
P2	O3	1.697691
P2	O5	1.570523
O3	C12	1.302618
O4	C16	1.452914
O5	C17	1.447894
N6	C12	1.330612
N6	C9	1.307125
N7	C13	1.364541
N7	C9	1.347119
N7	H41	1.009885
C8	H20	1.094148
C8	C10	1.531844
C8	C11	1.530609
C8	C9	1.500131
C10	H22	1.089894
C10	H23	1.088869
C10	H21	1.090186
C11	H24	1.089336
C11	H26	1.088779
C11	H25	1.090418
C12	C14	1.409920
C13	C15	1.488549
C13	C14	1.359114
C14	H27	1.079034
C15	H30	1.086043
C15	H28	1.091282
C15	H29	1.091275
C16	H32	1.088000
C16	C18	1.507630
C16	H31	1.090487
C17	H33	1.089655
C17	H34	1.089945
C17	C19	1.506246
C18	H36	1.089475
C18	H37	1.090304
C18	H35	1.088861
C19	H38	1.089196
C19	H39	1.090102
C19	H40	1.090230

Total SCF energy

	Value	Units
Total Energy	-1545.24510455812378	Eh
Nuclear Repulsion	1959.25772830769642	Eh
Electronic Energy	-3504.50283247609013	Eh
One Electron Energy	-5994.05502841211637	Eh
Two Electron Energy	2489.55219593602624	Eh
Potential Energy	-3085.47866777703166	Eh
Kinetic Energy	1540.23356321890765	Eh
Virial Ratio	2.00325375414411

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1545.24510456	Eh
Dispersion correction	-0.02067723	Eh
Final Single Point Energy	-1545.2813827	Eh
Nuclear Repulsion	1959.25772831	Eh

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