/low-field_CCS Diazinon_C1

Title:	/low-field_CCS Diazinon_C1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495149
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_C1
S	1.648447	0.691131	-1.803133
P	1.789314	0.017569	-0.036441
O	0.595978	-1.099840	0.363166
O	3.022952	-0.860469	0.332549
O	1.633479	0.967847	1.190694
N	-1.146959	0.353480	0.139485
N	-3.294204	-0.492318	0.158489
C	-2.961276	1.925039	-0.203614
C	-2.438906	0.540708	0.052624
C	-4.467827	2.066883	-0.022837
C	-2.499576	2.366303	-1.600504
C	-0.690627	-0.880817	0.310731
C	-2.883455	-1.777396	0.362417
C	-1.544402	-1.994895	0.444068
C	-3.936391	-2.824076	0.471247
C	3.805177	-1.629690	-0.615808
C	1.993613	2.372681	1.162481
C	3.134511	-2.937538	-0.956841
C	3.488674	2.564125	1.228066
H	-2.448613	2.550804	0.531421
H	-4.749520	3.110559	-0.147450
H	-4.802530	1.763413	0.971334
H	-5.026734	1.508005	-0.779487
H	-1.419627	2.273935	-1.704647
H	-2.777745	3.406400	-1.762455
H	-2.976490	1.764962	-2.376715
H	-1.136781	-2.982253	0.596703
H	-3.489731	-3.801109	0.630670
H	-4.604431	-2.607827	1.306593
H	-4.534122	-2.860740	-0.440990
H	3.968785	-1.014529	-1.500653
H	4.755346	-1.782224	-0.109849
H	1.565135	2.813012	0.261329
H	1.493436	2.789666	2.033523
H	2.202719	-2.773339	-1.499199
H	3.794581	-3.523462	-1.596556
H	2.927291	-3.515680	-0.056850
H	3.976763	2.169729	0.336229
H	3.713404	3.629139	1.288912
H	3.906333	2.072502	2.105631
H	-4.283314	-0.297832	0.088856

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	1.895977
P2	O5	1.559863
P2	O3	1.682956
P2	O4	1.558514
O3	C12	1.306167
O4	C16	1.450158
O5	C17	1.450535
N6	C9	1.308330
N6	C12	1.327047
N7	C13	1.364451
N7	C9	1.345320
N7	H41	1.010451
C8	C10	1.523974
C8	H20	1.093015
C8	C11	1.535963
C8	C9	1.501633
C10	H23	1.094185
C10	H21	1.088181
C10	H22	1.092015
C11	H24	1.088884
C11	H25	1.088764
C11	H26	1.091587
C12	C14	1.409922
C13	C14	1.359057
C13	C15	1.488643
C14	H27	1.079040
C15	H28	1.086054
C15	H29	1.091258
C15	H30	1.091239
C16	H32	1.087236
C16	H31	1.090019
C16	C18	1.508828
C17	H33	1.090669
C17	H34	1.087551
C17	C19	1.508695
C18	H36	1.090062
C18	H35	1.090573
C18	H37	1.089574
C19	H39	1.090165
C19	H40	1.089152
C19	H38	1.090483

Total SCF energy

	Value	Units
Total Energy	-1545.25465690729720	Eh
Nuclear Repulsion	1943.19232529656028	Eh
Electronic Energy	-3488.44698882047169	Eh
One Electron Energy	-5962.07394050567200	Eh
Two Electron Energy	2473.62695168520031	Eh
Potential Energy	-3085.53554865955221	Eh
Kinetic Energy	1540.28089175225500	Eh
Virial Ratio	2.00322912864899

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1545.25465691	Eh
Dispersion correction	-0.01912975	Eh
Final Single Point Energy	-1545.2840995	Eh
Nuclear Repulsion	1943.1923253	Eh

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