Diazinon_CONF44_octanol

Title:	Diazinon_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385207
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_CONF44_octanol
S	-1.374941	-2.401051	0.208811
P	-1.562545	-0.513914	0.452217
O	-0.361319	0.279109	1.232033
O	-1.726778	0.409966	-0.832749
O	-2.764162	-0.169072	1.427791
N	1.186472	-0.061111	-0.418720
N	3.408214	0.660074	-0.144526
C	2.758960	-0.465870	-2.202276
C	2.440303	0.082201	-0.838061
C	1.881053	0.182043	-3.270566
C	2.602095	-1.986074	-2.211578
C	0.900395	0.407065	0.770813
C	3.108495	1.136815	1.067542
C	1.828250	1.031612	1.586483
C	4.202470	1.775997	1.856477
C	-2.301365	-0.064333	-2.063789
C	-3.125363	1.172026	1.833867
C	-3.797216	-0.239494	-1.966187
C	-2.815576	1.374508	3.295464
H	3.803046	-0.219733	-2.407802
H	2.161826	-0.180846	-4.260438
H	1.983649	1.268518	-3.276864
H	0.827227	-0.054825	-3.116526
H	3.240455	-2.462614	-1.465766
H	2.877553	-2.390059	-3.187062
H	1.570951	-2.279666	-2.008486
H	1.568693	1.412591	2.564727
H	3.885410	2.736956	2.262772
H	4.478864	1.146139	2.704605
H	5.088361	1.928095	1.243635
H	-2.045801	0.695490	-2.800813
H	-1.812444	-0.995749	-2.356344
H	-2.623936	1.920576	1.217398
H	-4.195574	1.259732	1.646253
H	-4.287899	0.679741	-1.644406
H	-4.189334	-0.500879	-2.949715
H	-4.073388	-1.041321	-1.280210
H	-3.168451	2.360246	3.601712
H	-3.319775	0.633171	3.916584
H	-1.745238	1.326380	3.496077

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	1.911996
P2	O4	1.591120
P2	O5	1.585731
P2	O3	1.637053
O3	C12	1.349451
O4	C16	1.438947
O5	C17	1.447034
N6	C12	1.309969
N6	C9	1.329841
N7	C13	1.336496
N7	C9	1.323548
C8	C10	1.527009
C8	C9	1.504329
C8	C11	1.528304
C8	H20	1.092218
C10	H22	1.091327
C10	H21	1.091040
C10	H23	1.091047
C11	H25	1.091169
C11	H24	1.091251
C11	H26	1.091192
C12	C14	1.384302
C13	C14	1.385422
C13	C15	1.492566
C14	H27	1.081423
C15	H29	1.091987
C15	H28	1.090433
C15	H30	1.087893
C16	H32	1.091864
C16	C18	1.509231
C16	H31	1.088967
C17	C19	1.507724
C17	H33	1.091691
C17	H34	1.090066
C18	H37	1.090762
C18	H36	1.090599
C18	H35	1.090553
C19	H40	1.090039
C19	H38	1.090866
C19	H39	1.090682

Solvation input


CPCM Dielectric	-0.02270412Eh
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	-1544.89623920	Eh
Nuclear Repulsion	1899.76442504	Eh
Electronic Energy	-3444.66066423	Eh
One Electron Energy	-5897.52774776	Eh
Two Electron Energy	2452.86708353	Eh
Potential Energy	-3084.73648395	Eh
Kinetic Energy	1539.84024475	Eh
Virial Ratio	2.00328345
Dispersion correction	-0.019481039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.24474	-2.77001	-0.52527
y	8.32161	-5.97809	2.34351
z	-8.49057	8.69975	0.20918
μ [Debye]			6.12764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.8962392	Eh
Final Single Point Energy	-1544.91572024
CPCM Dielectric	-0.02270412	Eh
Nuclear Repulsion	1899.76442504	Eh
Dispersion correction	-0.019481039	Eh

Report data

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