Diazinon_CONF21_octanol

Title:	Diazinon_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385214
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_CONF21_octanol
S	-1.582649	-0.034207	-2.025735
P	-1.501317	0.621846	-0.228014
O	-0.182864	1.511256	0.173706
O	-2.522044	1.769282	0.178941
O	-1.643799	-0.425642	0.957610
N	1.272429	-0.245212	-0.017890
N	3.590902	0.102327	0.173240
C	2.770306	-2.137597	-0.253452
C	2.537449	-0.668904	-0.022852
C	2.045905	-2.632809	-1.500986
C	2.359038	-2.940474	0.980573
C	1.076527	1.034953	0.178288
C	3.383116	1.407634	0.386701
C	2.107469	1.939734	0.391637
C	4.589317	2.255593	0.609456
C	-3.869043	1.838836	-0.326021
C	-1.506702	-1.852873	0.813082
C	-4.804063	0.907985	0.404703
C	-2.858226	-2.518584	0.775006
H	3.845709	-2.262066	-0.398221
H	0.964217	-2.538313	-1.401697
H	2.274132	-3.685457	-1.674580
H	2.349390	-2.079410	-2.391104
H	2.887185	-2.606959	1.875191
H	2.589993	-3.997149	0.837149
H	1.288205	-2.857888	1.171323
H	1.921761	2.992516	0.551182
H	5.253817	2.206390	-0.254493
H	4.328089	3.297365	0.784153
H	5.155181	1.892097	1.468526
H	-4.164743	2.877069	-0.183049
H	-3.868826	1.637006	-1.399227
H	-0.930534	-2.087635	-0.081471
H	-0.932000	-2.179867	1.678891
H	-4.584292	-0.139918	0.201274
H	-4.770208	1.069658	1.482216
H	-5.824484	1.099127	0.070139
H	-3.454220	-2.274622	1.654717
H	-3.418276	-2.241047	-0.118253
H	-2.720039	-3.600617	0.756743

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	1.915417
P2	O4	1.588743
P2	O3	1.640350
P2	O5	1.588470
O3	C12	1.346459
O4	C16	1.440219
O5	C17	1.441066
N6	C12	1.309842
N6	C9	1.334097
N7	C9	1.320232
N7	C13	1.338868
C8	C9	1.504812
C8	C11	1.528584
C8	H20	1.092219
C8	C10	1.525232
C10	H23	1.091175
C10	H22	1.091004
C10	H21	1.090338
C11	H25	1.091088
C11	H26	1.090820
C11	H24	1.091106
C12	C14	1.388160
C13	C14	1.382183
C13	C15	1.491166
C14	H27	1.080876
C15	H30	1.091024
C15	H29	1.088140
C15	H28	1.091050
C16	H32	1.092019
C16	H31	1.088948
C16	C18	1.508212
C17	C19	1.507063
C17	H34	1.089419
C17	H33	1.089637
C18	H37	1.090746
C18	H36	1.090100
C18	H35	1.089855
C19	H38	1.090237
C19	H40	1.090974
C19	H39	1.090227

Solvation input


CPCM Dielectric	-0.01959592Eh
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	-1544.89604412	Eh
Nuclear Repulsion	1902.80590606	Eh
Electronic Energy	-3447.70195018	Eh
One Electron Energy	-5903.52080477	Eh
Two Electron Energy	2455.81885460	Eh
Potential Energy	-3084.74371063	Eh
Kinetic Energy	1539.84766651	Eh
Virial Ratio	2.00327849
Dispersion correction	-0.020094553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05150	-0.50865	-0.45715
y	-15.39482	15.40662	0.01180
z	5.55050	-4.49924	1.05127
μ [Debye]			2.91398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89604412	Eh
Final Single Point Energy	-1544.91613867
CPCM Dielectric	-0.01959592	Eh
Nuclear Repulsion	1902.80590606	Eh
Dispersion correction	-0.020094553	Eh

Report data

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