Diazinon_CONF104_octanol

Title:	Diazinon_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385227
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_CONF104_octanol
S	-3.126719	1.496185	-1.114277
P	-1.660514	0.561943	-0.311112
O	-0.249973	1.242916	-0.779961
O	-1.523151	0.614867	1.268001
O	-1.546759	-0.991941	-0.637708
N	1.138962	-0.202270	0.338468
N	3.473763	0.049811	0.226156
C	2.518563	-1.767470	1.539358
C	2.379752	-0.565852	0.645518
C	1.898536	-2.999079	0.883013
C	1.879312	-1.498641	2.900637
C	0.996887	0.838836	-0.441585
C	3.322903	1.113896	-0.567932
C	2.066080	1.559385	-0.946673
C	4.555070	1.818321	-1.031505
C	-2.656443	0.534885	2.158539
C	-1.912586	-1.546406	-1.917764
C	-3.195603	-0.867878	2.281585
C	-0.930307	-1.195433	-3.008556
H	3.587576	-1.941872	1.679097
H	0.825569	-2.869620	0.733207
H	2.043375	-3.876806	1.514574
H	2.350917	-3.213580	-0.086578
H	0.806887	-1.318865	2.805401
H	2.323677	-0.632101	3.393106
H	2.016819	-2.357451	3.559238
H	1.931454	2.417223	-1.591078
H	4.555305	1.937793	-2.115466
H	4.608137	2.820046	-0.600721
H	5.449707	1.273072	-0.738899
H	-2.275769	0.890959	3.114297
H	-3.430363	1.229556	1.824873
H	-1.938261	-2.621775	-1.750842
H	-2.922171	-1.220968	-2.176503
H	-3.942801	-0.887478	3.076452
H	-3.684178	-1.205920	1.367153
H	-2.409911	-1.576791	2.544566
H	-1.198653	-1.746770	-3.910770
H	-0.949070	-0.134329	-3.259970
H	0.088326	-1.475005	-2.738624

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	1.915108
P2	O4	1.585959
P2	O3	1.634983
P2	O5	1.591905
O3	C12	1.353676
O4	C16	1.443539
O5	C17	1.442153
N6	C12	1.308652
N6	C9	1.328921
N7	C13	1.336268
N7	C9	1.323543
C8	H20	1.092123
C8	C11	1.527741
C8	C9	1.504029
C8	C10	1.527116
C10	H21	1.091082
C10	H23	1.091222
C10	H22	1.090987
C11	H25	1.091273
C11	H26	1.090971
C11	H24	1.091552
C12	C14	1.384730
C13	C15	1.493101
C13	C14	1.386185
C14	H27	1.081327
C15	H30	1.087791
C15	H28	1.090525
C15	H29	1.091716
C16	H31	1.088657
C16	H32	1.092178
C16	C18	1.507839
C17	H33	1.088550
C17	H34	1.091841
C17	C19	1.509265
C18	H35	1.091102
C18	H36	1.090488
C18	H37	1.090426
C19	H38	1.090858
C19	H40	1.090246
C19	H39	1.090643

Solvation input


CPCM Dielectric	-0.02131950Eh
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	-1544.89534250	Eh
Nuclear Repulsion	1914.21547625	Eh
Electronic Energy	-3459.11081876	Eh
One Electron Energy	-5926.43593830	Eh
Two Electron Energy	2467.32511954	Eh
Potential Energy	-3084.73033456	Eh
Kinetic Energy	1539.83499206	Eh
Virial Ratio	2.00328629
Dispersion correction	-0.019692278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.97029	-8.44901	0.52127
y	-16.36326	15.59132	-0.77194
z	6.74023	-6.70870	0.03153
μ [Debye]			2.36894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.8953425	Eh
Final Single Point Energy	-1544.91503478
CPCM Dielectric	-0.0213195	Eh
Nuclear Repulsion	1914.21547625	Eh
Dispersion correction	-0.019692278	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License