Diazinon_CONF56_octanol

Title:	Diazinon_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385205
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_CONF56_octanol
S	-1.318510	-2.454315	0.546947
P	-1.524658	-0.559395	0.716361
O	-0.285181	0.286624	1.369786
O	-1.803298	0.280344	-0.606851
O	-2.659930	-0.186804	1.758467
N	1.163253	-0.115642	-0.358702
N	3.356913	0.732767	-0.297802
C	2.646179	-0.597676	-2.204336
C	2.378743	0.051734	-0.873936
C	1.689720	-0.073317	-3.272701
C	2.554277	-2.118080	-2.084645
C	0.930611	0.440264	0.805100
C	3.109553	1.302738	0.885071
C	1.872486	1.182214	1.496695
C	4.211250	2.072009	1.535693
C	-2.256801	-0.309601	-1.839703
C	-2.889643	1.093735	2.387305
C	-3.739633	-0.584717	-1.818570
C	-3.282251	2.194649	1.432478
H	3.666897	-0.330949	-2.486722
H	0.655901	-0.336313	-3.044977
H	1.935824	-0.506513	-4.243356
H	1.747445	1.011724	-3.372574
H	3.239954	-2.506920	-1.330123
H	2.811171	-2.588024	-3.035189
H	1.545165	-2.435670	-1.818064
H	1.656377	1.636796	2.453847
H	4.494346	1.611378	2.483636
H	5.090348	2.112587	0.896555
H	3.895339	3.091853	1.759508
H	-2.005272	0.419225	-2.608723
H	-1.689906	-1.220620	-2.039760
H	-3.698903	0.899049	3.089246
H	-2.010201	1.372601	2.969362
H	-4.313952	0.320599	-1.619805
H	-4.045318	-0.966605	-2.793625
H	-4.003741	-1.336444	-1.073809
H	-2.463309	2.508417	0.786820
H	-4.131325	1.907196	0.811817
H	-3.582925	3.062271	2.021599

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	1.913614
P2	O3	1.636770
P2	O4	1.591757
P2	O5	1.585450
O3	C12	1.349306
O4	C16	1.440008
O5	C17	1.444986
N6	C12	1.310568
N6	C9	1.330750
N7	C9	1.323840
N7	C13	1.336130
C8	C9	1.504400
C8	C11	1.527874
C8	C10	1.526817
C8	H20	1.092131
C10	H22	1.091053
C10	H23	1.091156
C10	H21	1.090783
C11	H24	1.091170
C11	H26	1.090979
C11	H25	1.091043
C12	C14	1.384168
C13	C14	1.385260
C13	C15	1.492924
C14	H27	1.081429
C15	H28	1.091293
C15	H30	1.090860
C15	H29	1.087638
C16	H32	1.091489
C16	C18	1.508286
C16	H31	1.088966
C17	C19	1.509254
C17	H34	1.090860
C17	H33	1.088818
C18	H37	1.090649
C18	H36	1.090878
C18	H35	1.090388
C19	H40	1.090980
C19	H38	1.089032
C19	H39	1.090310

Solvation input


CPCM Dielectric	-0.02236506Eh
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	-1544.89429385	Eh
Nuclear Repulsion	1906.80238189	Eh
Electronic Energy	-3451.69667574	Eh
One Electron Energy	-5911.58661450	Eh
Two Electron Energy	2459.88993876	Eh
Potential Energy	-3084.72380744	Eh
Kinetic Energy	1539.82951359	Eh
Virial Ratio	2.00328918
Dispersion correction	-0.019866551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.25055	-1.64550	-0.39496
y	8.91707	-6.52489	2.39218
z	-13.04778	13.20029	0.15251
μ [Debye]			6.17494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89429385	Eh
Final Single Point Energy	-1544.9141604
CPCM Dielectric	-0.02236506	Eh
Nuclear Repulsion	1906.80238189	Eh
Dispersion correction	-0.019866551	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License