Diazinon_CONF148_water

Title:	Diazinon_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385182
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_CONF148_water
S	-2.990738	1.771760	-1.141568
P	-1.583377	0.732053	-0.360134
O	-0.142183	1.375990	-0.771527
O	-1.481770	0.698515	1.222805
O	-1.523769	-0.807456	-0.751552
N	1.184137	-0.169538	0.296768
N	3.527776	0.030930	0.252469
C	2.499081	-1.835482	1.432060
C	2.408935	-0.581497	0.609375
C	1.871583	-3.011717	0.686887
C	1.835383	-1.634802	2.793224
C	1.087531	0.917823	-0.425094
C	3.419749	1.142832	-0.482563
C	2.183345	1.638806	-0.863173
C	4.672172	1.846181	-0.885075
C	-2.647228	0.571338	2.068928
C	-1.846216	-1.312991	-2.064996
C	-3.224350	-0.822575	2.060303
C	-2.293398	-2.744096	-1.920969
H	3.559462	-2.043364	1.586675
H	1.990153	-3.929289	1.264306
H	2.340090	-3.169752	-0.285609
H	0.803737	-2.854514	0.524973
H	0.767261	-1.437339	2.687927
H	2.279878	-0.801607	3.339589
H	1.950589	-2.530815	3.404247
H	2.083545	2.534282	-1.460682
H	4.709124	1.983883	-1.965993
H	4.712164	2.839912	-0.436496
H	5.554479	1.292550	-0.573444
H	-2.291272	0.837775	3.062093
H	-3.392008	1.310662	1.767861
H	-2.633307	-0.701676	-2.510203
H	-0.956967	-1.235482	-2.692547
H	-2.468781	-1.571191	2.299361
H	-4.003237	-0.879639	2.821313
H	-3.682625	-1.077855	1.104492
H	-1.515094	-3.368944	-1.482419
H	-3.191421	-2.819400	-1.306690
H	-2.527019	-3.144693	-2.907570

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	1.916323
P2	O4	1.586551
P2	O5	1.589607
P2	O3	1.631239
O3	C12	1.357251
O4	C16	1.445818
O5	C17	1.443840
N6	C12	1.308729
N6	C9	1.329497
N7	C13	1.337261
N7	C9	1.324483
C8	H20	1.091572
C8	C11	1.527591
C8	C9	1.502470
C8	C10	1.527274
C10	H23	1.091432
C10	H22	1.090973
C10	H21	1.090601
C11	H25	1.091011
C11	H26	1.090624
C11	H24	1.091313
C12	C14	1.382945
C13	C15	1.491737
C13	C14	1.385478
C14	H27	1.081136
C15	H30	1.087238
C15	H28	1.090280
C15	H29	1.091020
C16	C18	1.508687
C16	H31	1.088150
C16	H32	1.091759
C17	H34	1.091142
C17	C19	1.506246
C17	H33	1.091525
C18	H35	1.090165
C18	H36	1.090439
C18	H37	1.090302
C19	H39	1.090621
C19	H40	1.090155
C19	H38	1.090192

Solvation input


CPCM Dielectric	-0.02540790Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1544.88503390	Eh
Nuclear Repulsion	1899.15337364	Eh
Electronic Energy	-3444.03840754	Eh
One Electron Energy	-5896.42693714	Eh
Two Electron Energy	2452.38852960	Eh
Potential Energy	-3084.72665742	Eh
Kinetic Energy	1539.84162352	Eh
Virial Ratio	2.00327528
Dispersion correction	-0.019033228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.65440	-5.19198	0.46242
y	-20.59683	19.67636	-0.92047
z	8.11092	-8.08150	0.02942
μ [Debye]			2.61936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.8850339	Eh
Final Single Point Energy	-1544.90406713
CPCM Dielectric	-0.0254079	Eh
Nuclear Repulsion	1899.15337364	Eh
Dispersion correction	-0.019033228	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License