Diazinon_CONF131_octanol

Title:	Diazinon_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385222
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_CONF131_octanol
S	-3.112041	1.739900	-0.940667
P	-1.686422	0.649196	-0.269386
O	-0.253689	1.361495	-0.591907
O	-1.588122	0.447838	1.299799
O	-1.583185	-0.830970	-0.844129
N	1.086545	-0.253439	0.346565
N	3.422840	-0.136072	0.132705
C	2.461084	-1.993275	1.351121
C	2.309358	-0.716348	0.563257
C	1.130379	-2.650990	1.685246
C	3.280729	-1.738924	2.617987
C	0.979091	0.855545	-0.348160
C	3.309973	0.991813	-0.564651
C	2.067070	1.546264	-0.844695
C	4.563680	1.656786	-1.028067
C	-2.733419	0.183662	2.135372
C	-1.968504	-1.183630	-2.187404
C	-3.249844	-1.226474	1.987937
C	-0.991792	-0.679994	-3.221356
H	3.037925	-2.677085	0.718609
H	0.532787	-2.031400	2.355985
H	1.306008	-3.604655	2.184989
H	0.530990	-2.849360	0.796308
H	3.436918	-2.672542	3.160280
H	2.766587	-1.047811	3.289167
H	4.260737	-1.321289	2.389407
H	1.961149	2.458576	-1.415517
H	4.515655	1.888952	-2.092396
H	4.712225	2.601840	-0.501941
H	5.430425	1.025262	-0.844875
H	-2.375925	0.361407	3.148275
H	-3.515234	0.915960	1.922150
H	-2.003797	-2.271936	-2.183999
H	-2.977433	-0.814838	-2.382426
H	-3.727554	-1.394933	1.022539
H	-2.454271	-1.960557	2.118468
H	-3.999107	-1.406846	2.759700
H	-1.003373	0.407412	-3.305652
H	0.026196	-1.005596	-3.005710
H	-1.270936	-1.085048	-4.194749

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	1.916414
P2	O4	1.585102
P2	O3	1.632211
P2	O5	1.591188
O3	C12	1.354675
O4	C16	1.442108
O5	C17	1.441259
N6	C12	1.313025
N6	C9	1.325335
N7	C13	1.330853
N7	C9	1.327380
C8	H20	1.095634
C8	C9	1.508076
C8	C10	1.521514
C8	C11	1.530184
C10	H21	1.091283
C10	H22	1.090901
C10	H23	1.090334
C11	H24	1.090926
C11	H25	1.091999
C11	H26	1.089534
C12	C14	1.381064
C13	C14	1.389478
C13	C15	1.492891
C14	H27	1.081374
C15	H30	1.087947
C15	H28	1.090414
C15	H29	1.091788
C16	H31	1.088746
C16	H32	1.092226
C16	C18	1.508945
C17	H34	1.091778
C17	H33	1.088883
C17	C19	1.508865
C18	H36	1.090345
C18	H35	1.090220
C18	H37	1.090664
C19	H38	1.090730
C19	H39	1.090330
C19	H40	1.090635

Solvation input


CPCM Dielectric	-0.02147904Eh
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	-1544.89448153	Eh
Nuclear Repulsion	1908.28304659	Eh
Electronic Energy	-3453.17752813	Eh
One Electron Energy	-5914.62483035	Eh
Two Electron Energy	2461.44730223	Eh
Potential Energy	-3084.72830289	Eh
Kinetic Energy	1539.83382135	Eh
Virial Ratio	2.00328650
Dispersion correction	-0.019621789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.21523	-9.64719	0.56804
y	-16.69914	15.78263	-0.91651
z	5.97614	-6.17015	-0.19401
μ [Debye]			2.78475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89448153	Eh
Final Single Point Energy	-1544.91410332
CPCM Dielectric	-0.02147904	Eh
Nuclear Repulsion	1908.28304659	Eh
Dispersion correction	-0.019621789	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License