Diazinon_CONF59_octanol

Title:	Diazinon_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385203
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_CONF59_octanol
S	-1.137718	-2.381050	0.669191
P	-1.427361	-0.491798	0.688192
O	-0.231445	0.455611	1.284327
O	-1.739805	0.248484	-0.684228
O	-2.578890	-0.082423	1.697808
N	1.235073	-0.033234	-0.404560
N	3.444004	0.773235	-0.339158
C	2.731184	-0.599714	-2.214010
C	2.461168	0.092507	-0.906306
C	1.828804	-0.047555	-3.315656
C	2.558267	-2.110410	-2.067283
C	0.996585	0.566004	0.736438
C	3.191428	1.387824	0.820101
C	1.943721	1.312321	1.416548
C	4.304606	2.143903	1.465795
C	-2.203121	-0.434245	-1.863562
C	-3.023308	1.279417	1.899344
C	-3.682569	-0.723068	-1.801032
C	-4.524809	1.281266	2.015178
H	3.770675	-0.389138	-2.474152
H	0.777256	-0.245071	-3.103375
H	2.068471	-0.516412	-4.270982
H	1.950636	1.029642	-3.437794
H	3.198240	-2.516705	-1.282624
H	2.820662	-2.613606	-2.998798
H	1.526500	-2.370052	-1.827101
H	1.722801	1.802702	2.354723
H	4.661396	1.611690	2.349894
H	5.142487	2.265335	0.782808
H	3.973673	3.128296	1.797112
H	-1.971898	0.238377	-2.688317
H	-1.626941	-1.350598	-2.004825
H	-2.555404	1.646238	2.813106
H	-2.705984	1.922057	1.076545
H	-3.994422	-1.188368	-2.736020
H	-3.929610	-1.411404	-0.992776
H	-4.263727	0.189874	-1.673036
H	-4.866162	0.660880	2.843706
H	-4.867472	2.299738	2.197835
H	-4.995418	0.928854	1.096777

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	1.911420
P2	O5	1.585223
P2	O4	1.590338
P2	O3	1.638040
O3	C12	1.349232
O4	C16	1.439309
O5	C17	1.446628
N6	C12	1.310664
N6	C9	1.330740
N7	C9	1.323259
N7	C13	1.336187
C8	C9	1.504051
C8	C11	1.527623
C8	C10	1.527348
C8	H20	1.092043
C10	H22	1.090832
C10	H23	1.090924
C10	H21	1.090793
C11	H24	1.091023
C11	H26	1.090708
C11	H25	1.090769
C12	C14	1.384415
C13	C14	1.384999
C13	C15	1.492562
C14	H27	1.081412
C15	H28	1.091870
C15	H30	1.090100
C15	H29	1.087778
C16	H31	1.089085
C16	H32	1.091623
C16	C18	1.508673
C17	C19	1.505964
C17	H33	1.090162
C17	H34	1.091182
C18	H37	1.089766
C18	H35	1.089935
C18	H36	1.090006
C19	H39	1.089985
C19	H38	1.089890
C19	H40	1.090471

Solvation input


CPCM Dielectric	-0.02241610Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1544.89683635	Eh
Nuclear Repulsion	1894.01566790	Eh
Electronic Energy	-3438.91250424	Eh
One Electron Energy	-5886.01694258	Eh
Two Electron Energy	2447.10443833	Eh
Potential Energy	-3084.75203628	Eh
Kinetic Energy	1539.85519994	Eh
Virial Ratio	2.00327410
Dispersion correction	-0.019394041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83022	1.18756	-0.64266
y	6.33416	-4.07623	2.25793
z	-12.71126	12.51308	-0.19818
μ [Debye]			5.98837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89683635	Eh
Final Single Point Energy	-1544.91623039
CPCM Dielectric	-0.0224161	Eh
Nuclear Repulsion	1894.0156679	Eh
Dispersion correction	-0.019394041	Eh

Report data

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