Diazinon_CONF49_gas

Title:	Diazinon_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385236
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_CONF49_gas
S	-1.336928	-2.159188	0.655892
P	-1.654914	-0.276346	0.619813
O	-0.442090	0.673141	1.205615
O	-2.034346	0.417322	-0.754067
O	-2.819492	0.287425	1.543124
N	1.006897	0.105958	-0.467092
N	3.274621	0.725577	-0.351368
C	2.501073	-0.586041	-2.237907
C	2.254483	0.128439	-0.937459
C	1.812763	0.145626	-3.389603
C	2.046983	-2.041825	-2.150459
C	0.793130	0.697494	0.681383
C	3.046143	1.350735	0.807304
C	1.792149	1.358533	1.387292
C	4.216943	2.027979	1.442628
C	-2.001077	-0.281360	-2.005377
C	-3.131377	-0.303652	2.812062
C	-2.146720	0.740488	-3.105384
C	-4.372275	-1.157423	2.703602
H	3.579473	-0.556296	-2.405796
H	0.730246	0.149956	-3.262274
H	2.035180	-0.345028	-4.337835
H	2.146530	1.181055	-3.465115
H	2.586818	-2.581318	-1.372034
H	2.228559	-2.553744	-3.096237
H	0.983834	-2.114599	-1.920896
H	1.592671	1.845244	2.330922
H	4.635037	2.770034	0.762370
H	3.951031	2.521602	2.375194
H	5.005488	1.302980	1.645023
H	-1.061108	-0.826262	-2.097087
H	-2.814009	-1.009837	-2.031853
H	-2.292352	-0.898032	3.181382
H	-3.279640	0.528035	3.501258
H	-2.122930	0.239617	-4.073135
H	-3.089273	1.281325	-3.028618
H	-1.331963	1.463609	-3.079933
H	-4.202770	-2.002592	2.037840
H	-4.637948	-1.548448	3.686264
H	-5.217906	-0.580524	2.330424

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	1.909846
P2	O4	1.585147
P2	O3	1.647917
P2	O5	1.589523
O3	C12	1.342081
O4	C16	1.433541
O5	C17	1.434172
N6	C12	1.309430
N6	C9	1.333500
N7	C13	1.336243
N7	C9	1.319378
C8	C10	1.528238
C8	C11	1.527466
C8	H20	1.091796
C8	C9	1.504145
C10	H23	1.090512
C10	H22	1.090575
C10	H21	1.089988
C11	H26	1.090083
C11	H24	1.090147
C11	H25	1.090654
C12	C14	1.390438
C13	C14	1.381647
C13	C15	1.494346
C14	H27	1.080332
C15	H30	1.090133
C15	H29	1.088142
C15	H28	1.090045
C16	H31	1.090353
C16	H32	1.091897
C16	C18	1.508443
C17	H33	1.092542
C17	C19	1.510138
C17	H34	1.090264
C18	H36	1.089405
C18	H37	1.089670
C18	H35	1.089945
C19	H40	1.089572
C19	H39	1.090462
C19	H38	1.089166

Total SCF energy

	Value	Units
Total Energy	-1544.87792066	Eh
Nuclear Repulsion	1902.57736106	Eh
Electronic Energy	-3447.45528172	Eh
One Electron Energy	-5902.36831556	Eh
Two Electron Energy	2454.91303384	Eh
Potential Energy	-3084.77751467	Eh
Kinetic Energy	1539.89959401	Eh
Virial Ratio	2.00323289
Dispersion correction	-0.019597608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.25237	-3.33943	-0.08706
y	-0.00030	0.64280	0.64250
z	-12.12537	12.35058	0.22521
μ [Debye]			1.74462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.87792066	Eh
Final Single Point Energy	-1544.89751826
Nuclear Repulsion	1902.57736106	Eh
Dispersion correction	-0.019597608	Eh

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