Diazinon_CONF75_octanol

Title:	Diazinon_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385199
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_CONF75_octanol
S	-1.391698	-2.404580	0.433739
P	-1.555510	-0.502971	0.548700
O	-0.324719	0.324305	1.244002
O	-1.741313	0.330996	-0.794973
O	-2.726857	-0.072572	1.527946
N	1.176036	-0.175064	-0.411530
N	3.429381	0.456659	-0.210287
C	2.735907	-0.730533	-2.200572
C	2.422843	-0.117913	-0.858104
C	3.281472	0.333685	-3.156160
C	1.552105	-1.458898	-2.819582
C	0.932840	0.375659	0.756719
C	3.175713	1.018553	0.969124
C	1.899577	1.002172	1.516791
C	4.305699	1.665540	1.698929
C	-2.363385	-0.223895	-1.970778
C	-3.142731	1.297252	1.744325
C	-3.859397	-0.352667	-1.821660
C	-2.841932	1.714693	3.160972
H	3.537536	-1.456540	-2.023678
H	4.161002	0.831698	-2.749224
H	2.528686	1.095748	-3.368672
H	3.567627	-0.123313	-4.104559
H	1.149623	-2.231249	-2.163900
H	1.860569	-1.942641	-3.747503
H	0.740063	-0.770572	-3.061055
H	1.679048	1.450598	2.475811
H	4.462355	1.190966	2.668895
H	5.228969	1.599238	1.128181
H	4.089026	2.717407	1.890691
H	-2.109402	0.468978	-2.771591
H	-1.905029	-1.187722	-2.200778
H	-2.669269	1.971066	1.028455
H	-4.215514	1.316840	1.549617
H	-4.282534	-0.676769	-2.773266
H	-4.135694	-1.094616	-1.071811
H	-4.320947	0.599633	-1.558437
H	-1.770409	1.731938	3.360206
H	-3.228636	2.721671	3.323907
H	-3.320822	1.053844	3.884428

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	1.912111
P2	O4	1.592319
P2	O5	1.586260
P2	O3	1.637888
O3	C12	1.349643
O4	C16	1.441317
O5	C17	1.447822
N6	C12	1.314247
N6	C9	1.325603
N7	C13	1.330820
N7	C9	1.327749
C8	C9	1.508487
C8	H20	1.095895
C8	C10	1.530800
C8	C11	1.521537
C10	H23	1.090959
C10	H21	1.089581
C10	H22	1.092057
C11	H25	1.090960
C11	H24	1.090154
C11	H26	1.091565
C12	C14	1.380148
C13	C14	1.388787
C13	C15	1.492674
C14	H27	1.081406
C15	H28	1.091144
C15	H30	1.090937
C15	H29	1.087463
C16	H32	1.091766
C16	C18	1.508930
C16	H31	1.088982
C17	C19	1.507191
C17	H33	1.091174
C17	H34	1.090485
C18	H36	1.090459
C18	H35	1.090707
C18	H37	1.090500
C19	H38	1.090024
C19	H39	1.090914
C19	H40	1.090617

Solvation input


CPCM Dielectric	-0.02252582Eh
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	-1544.89531370	Eh
Nuclear Repulsion	1894.41176792	Eh
Electronic Energy	-3439.30708162	Eh
One Electron Energy	-5886.90061893	Eh
Two Electron Energy	2447.59353731	Eh
Potential Energy	-3084.72911562	Eh
Kinetic Energy	1539.83380192	Eh
Virial Ratio	2.00328705
Dispersion correction	-0.019380955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.77730	-3.26376	-0.48647
y	10.19589	-7.83424	2.36165
z	-10.59962	10.58041	-0.01921
μ [Debye]			6.12906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.8953137	Eh
Final Single Point Energy	-1544.91469465
CPCM Dielectric	-0.02252582	Eh
Nuclear Repulsion	1894.41176792	Eh
Dispersion correction	-0.019380955	Eh

Report data

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