Diazinon_CONF13_octanol

Title:	Diazinon_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385224
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_CONF13_octanol
S	-1.307093	-1.992991	0.563031
P	-1.455131	-0.082435	0.524912
O	-0.197803	0.753398	1.166268
O	-1.638015	0.663423	-0.861613
O	-2.629578	0.561671	1.380279
N	1.266326	0.044114	-0.440835
N	3.548317	0.594550	-0.317320
C	2.746887	-0.761240	-2.170229
C	2.517317	0.009851	-0.898930
C	1.940180	-0.165555	-3.322003
C	2.406460	-2.236776	-1.971129
C	1.056347	0.702428	0.670128
C	3.325304	1.276523	0.813294
C	2.060567	1.360379	1.365914
C	4.503826	1.932773	1.448767
C	-2.165243	0.013446	-2.034854
C	-3.095162	-0.001748	2.625997
C	-3.661143	-0.166074	-1.959905
C	-4.365794	-0.782959	2.412514
H	3.809695	-0.674755	-2.406183
H	2.156330	-0.699941	-4.248248
H	2.180367	0.886140	-3.485605
H	0.867582	-0.241054	-3.137952
H	2.618653	-2.800144	-2.881071
H	1.350224	-2.372205	-1.733947
H	2.992454	-2.681138	-1.165132
H	1.865193	1.904518	2.279151
H	4.224946	2.507766	2.329550
H	5.239201	1.183246	1.746222
H	4.996456	2.599690	0.739962
H	-1.891972	0.668409	-2.860378
H	-1.658329	-0.942386	-2.181284
H	-2.322757	-0.626173	3.078515
H	-3.261583	0.847577	3.287216
H	-4.017458	-0.575109	-2.906020
H	-3.952002	-0.861729	-1.171796
H	-4.170794	0.782962	-1.792638
H	-4.742454	-1.126555	3.376887
H	-5.139645	-0.167998	1.952153
H	-4.195561	-1.659049	1.787811

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	1.916662
P2	O5	1.589293
P2	O3	1.640374
P2	O4	1.584993
O3	C12	1.349683
O4	C16	1.441157
O5	C17	1.444307
N6	C12	1.308322
N6	C9	1.332668
N7	C13	1.339071
N7	C9	1.320267
C8	C9	1.504488
C8	C11	1.527330
C8	H20	1.092115
C8	C10	1.527154
C10	H21	1.090972
C10	H22	1.091109
C10	H23	1.090890
C11	H25	1.090977
C11	H26	1.091090
C11	H24	1.091056
C12	C14	1.387615
C13	C14	1.382744
C13	C15	1.491108
C14	H27	1.080861
C15	H29	1.091351
C15	H28	1.088196
C15	H30	1.090810
C16	C18	1.508496
C16	H31	1.088643
C16	H32	1.091796
C17	H34	1.089155
C17	C19	1.506775
C17	H33	1.091462
C18	H37	1.090134
C18	H35	1.090598
C18	H36	1.090711
C19	H40	1.089388
C19	H39	1.090392
C19	H38	1.090847

Solvation input


CPCM Dielectric	-0.01980009Eh
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	-1544.89628290	Eh
Nuclear Repulsion	1897.32396880	Eh
Electronic Energy	-3442.22025170	Eh
One Electron Energy	-5892.91268249	Eh
Two Electron Energy	2450.69243079	Eh
Potential Energy	-3084.74960691	Eh
Kinetic Energy	1539.85332401	Eh
Virial Ratio	2.00327496
Dispersion correction	-0.019241233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14716	0.59434	-0.55282
y	-2.65923	3.56592	0.90669
z	-9.57994	9.98619	0.40625
μ [Debye]			2.89000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.8962829	Eh
Final Single Point Energy	-1544.91552413
CPCM Dielectric	-0.01980009	Eh
Nuclear Repulsion	1897.3239688	Eh
Dispersion correction	-0.019241233	Eh

Report data

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