Diazinon_CONF130_octanol

Title:	Diazinon_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385223
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_CONF130_octanol
S	-3.050377	1.562058	-1.268684
P	-1.651489	0.620552	-0.360260
O	-0.214823	1.237492	-0.836865
O	-1.542685	0.779813	1.209981
O	-1.599570	-0.952038	-0.581894
N	1.124340	-0.221913	0.333965
N	3.465643	-0.002781	0.262566
C	2.473157	-1.806891	1.556072
C	2.355404	-0.603709	0.660238
C	1.732734	-3.004505	0.967137
C	1.954788	-1.478361	2.955334
C	1.013359	0.822801	-0.449392
C	3.345972	1.068600	-0.526301
C	2.102986	1.532376	-0.925443
C	4.596253	1.757043	-0.963091
C	-2.169402	-0.075740	2.185685
C	-1.957569	-1.585336	-1.824640
C	-3.676418	-0.002673	2.157704
C	-0.926794	-1.358220	-2.903266
H	3.536373	-2.046470	1.625928
H	2.101695	-3.259412	-0.027666
H	0.662166	-2.809537	0.888738
H	1.866650	-3.881263	1.602053
H	2.497114	-0.643982	3.402904
H	2.072463	-2.339217	3.615120
H	0.895033	-1.218127	2.932837
H	1.989378	2.394083	-1.568918
H	5.476971	1.194479	-0.661133
H	4.615628	1.885450	-2.045773
H	4.658302	2.753882	-0.522595
H	-1.819401	-1.100172	2.050012
H	-1.787357	0.280625	3.140732
H	-2.039161	-2.643169	-1.580244
H	-2.942254	-1.234261	-2.139579
H	-4.030943	1.022803	2.262218
H	-4.095998	-0.424575	1.244400
H	-4.068391	-0.579035	2.996590
H	-1.189100	-1.960377	-3.773748
H	-0.890031	-0.317350	-3.226823
H	0.069061	-1.659936	-2.577551

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	1.915347
P2	O4	1.582043
P2	O3	1.634557
P2	O5	1.588980
O3	C12	1.352973
O4	C16	1.441091
O5	C17	1.440016
N6	C12	1.310493
N6	C9	1.329564
N7	C13	1.335848
N7	C9	1.323589
C8	C9	1.504670
C8	C10	1.526221
C8	C11	1.527931
C8	H20	1.092111
C10	H23	1.090760
C10	H21	1.091212
C10	H22	1.090997
C11	H26	1.091471
C11	H24	1.091158
C11	H25	1.090980
C12	C14	1.384705
C13	C15	1.492629
C13	C14	1.385430
C14	H27	1.081437
C15	H28	1.087806
C15	H29	1.090442
C15	H30	1.091593
C16	H32	1.088609
C16	C18	1.509046
C16	H31	1.091040
C17	H33	1.088760
C17	H34	1.091808
C17	C19	1.509143
C18	H36	1.090033
C18	H35	1.090051
C18	H37	1.090672
C19	H38	1.090475
C19	H40	1.090344
C19	H39	1.090620

Solvation input


CPCM Dielectric	-0.02164034Eh
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	-1544.89383646	Eh
Nuclear Repulsion	1916.58079462	Eh
Electronic Energy	-3461.47463108	Eh
One Electron Energy	-5930.90588756	Eh
Two Electron Energy	2469.43125648	Eh
Potential Energy	-3084.73796142	Eh
Kinetic Energy	1539.84412496	Eh
Virial Ratio	2.00327937
Dispersion correction	-0.020265094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.67858	-7.89666	0.78192
y	-16.74012	15.44046	-1.29966
z	7.79684	-7.54723	0.24960
μ [Debye]			3.90711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89383646	Eh
Final Single Point Energy	-1544.91410155
CPCM Dielectric	-0.02164034	Eh
Nuclear Repulsion	1916.58079462	Eh
Dispersion correction	-0.020265094	Eh

Report data

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