Diazinon_CONF10_water

Title:	Diazinon_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385194
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_CONF10_water
S	-1.284818	-1.989249	0.661762
P	-1.436740	-0.081966	0.542349
O	-0.183889	0.776403	1.156923
O	-1.617778	0.599756	-0.877484
O	-2.614555	0.596377	1.366424
N	1.278266	0.052931	-0.449401
N	3.566295	0.579069	-0.323493
C	2.739684	-0.736664	-2.196812
C	2.524096	0.011151	-0.911216
C	1.984423	-0.061896	-3.340683
C	2.324515	-2.199307	-2.052448
C	1.076485	0.707169	0.668297
C	3.351670	1.249308	0.813193
C	2.085263	1.344136	1.367236
C	4.520476	1.894553	1.478371
C	-2.152624	-0.108025	-2.014937
C	-3.097525	0.060872	2.619066
C	-3.642834	-0.313222	-1.903752
C	-4.380591	-0.701483	2.404350
H	3.808471	-0.696151	-2.414919
H	2.201227	-0.565488	-4.283566
H	2.269638	0.985339	-3.450862
H	0.905543	-0.102782	-3.183458
H	2.547225	-2.746118	-2.969515
H	1.254400	-2.292260	-1.861245
H	2.857211	-2.689993	-1.236476
H	1.898323	1.884123	2.284933
H	4.732628	1.408448	2.432256
H	5.410921	1.832022	0.857338
H	4.315301	2.943491	1.693913
H	-1.906059	0.517272	-2.870976
H	-1.627569	-1.058110	-2.130069
H	-2.338405	-0.571892	3.082420
H	-3.251982	0.922325	3.267760
H	-4.168210	0.632588	-1.772597
H	-4.005848	-0.774448	-2.822408
H	-3.903709	-0.975951	-1.077388
H	-4.766225	-1.033392	3.368606
H	-5.141883	-0.076500	1.936765
H	-4.220478	-1.583395	1.783747

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	1.917047
P2	O3	1.638333
P2	O4	1.585385
P2	O5	1.589496
O3	C12	1.353548
O4	C16	1.442503
O5	C17	1.445385
N6	C12	1.310722
N6	C9	1.329327
N7	C13	1.336914
N7	C9	1.324435
C8	C9	1.502818
C8	C11	1.527263
C8	H20	1.091567
C8	C10	1.527800
C10	H21	1.090705
C10	H22	1.090957
C10	H23	1.091042
C11	H25	1.091029
C11	H26	1.091031
C11	H24	1.090694
C12	C14	1.382706
C13	C14	1.385548
C13	C15	1.491613
C14	H27	1.081064
C15	H28	1.091423
C15	H30	1.090333
C15	H29	1.087421
C16	C18	1.508375
C16	H32	1.091604
C16	H31	1.088390
C17	H34	1.089386
C17	H33	1.091490
C17	C19	1.507828
C18	H36	1.090155
C18	H37	1.090937
C18	H35	1.089852
C19	H40	1.090208
C19	H38	1.090260
C19	H39	1.090323

Solvation input


CPCM Dielectric	-0.02304853Eh
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	-1544.88526827	Eh
Nuclear Repulsion	1898.15445745	Eh
Electronic Energy	-3443.03972571	Eh
One Electron Energy	-5894.74238897	Eh
Two Electron Energy	2451.70266326	Eh
Potential Energy	-3084.74450277	Eh
Kinetic Energy	1539.85923450	Eh
Virial Ratio	2.00326396
Dispersion correction	-0.019339104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.43294	0.86951	-0.56344
y	-2.62474	3.54788	0.92314
z	-9.71686	10.15886	0.44201
μ [Debye]			2.96969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88526827	Eh
Final Single Point Energy	-1544.90460737
CPCM Dielectric	-0.02304853	Eh
Nuclear Repulsion	1898.15445745	Eh
Dispersion correction	-0.019339104	Eh

Report data

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