Diazinon_CONF84_water

Title:	Diazinon_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385159
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_CONF84_water
S	-1.290216	-2.135742	0.758854
P	-1.553890	-0.241269	0.647924
O	-0.307097	0.687235	1.159384
O	-1.872251	0.413963	-0.758534
O	-2.692170	0.388201	1.560497
N	1.132702	0.084029	-0.523742
N	3.416958	0.635134	-0.394346
C	2.601501	-0.545816	-2.346528
C	2.373992	0.084802	-1.000493
C	2.288889	0.469571	-3.447718
C	1.797188	-1.825209	-2.538008
C	0.942970	0.659240	0.640610
C	3.213400	1.226463	0.785284
C	1.955430	1.257773	1.366314
C	4.384741	1.837849	1.478182
C	-2.471543	-0.305239	-1.858199
C	-3.074170	-0.172636	2.838209
C	-2.177148	0.454238	-3.123893
C	-4.344651	-0.969971	2.700676
H	3.664835	-0.787624	-2.405161
H	1.238734	0.766403	-3.424217
H	2.489334	0.035750	-4.428232
H	2.896722	1.369986	-3.352881
H	1.972528	-2.538449	-1.731633
H	2.085755	-2.306306	-3.472978
H	0.725793	-1.627802	-2.584960
H	1.778513	1.722055	2.326439
H	4.652586	1.255264	2.361299
H	5.251964	1.880364	0.823780
H	4.152032	2.846037	1.820238
H	-2.059789	-1.314451	-1.902139
H	-3.545020	-0.381908	-1.680135
H	-2.266489	-0.784453	3.242578
H	-3.210206	0.678939	3.503016
H	-2.646146	-0.059444	-3.962799
H	-2.575196	1.468294	-3.088396
H	-1.104979	0.504912	-3.317205
H	-5.161950	-0.354768	2.324790
H	-4.209161	-1.820185	2.032584
H	-4.636019	-1.353375	3.678734

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	1.915948
P2	O4	1.583921
P2	O5	1.588932
P2	O3	1.636522
O3	C12	1.353727
O4	C16	1.444183
O5	C17	1.446724
N6	C12	1.312472
N6	C9	1.329697
N7	C13	1.335153
N7	C9	1.325918
C8	H20	1.092057
C8	C9	1.503745
C8	C10	1.530149
C8	C11	1.523296
C10	H22	1.090773
C10	H23	1.090505
C10	H21	1.091553
C11	H25	1.090364
C11	H24	1.090732
C11	H26	1.090441
C12	C14	1.382014
C13	C14	1.386025
C13	C15	1.491959
C14	H27	1.081063
C15	H28	1.091349
C15	H30	1.089770
C15	H29	1.087256
C16	H31	1.090862
C16	H32	1.090843
C16	C18	1.505143
C17	H34	1.088877
C17	C19	1.506247
C17	H33	1.090955
C18	H37	1.090635
C18	H36	1.089960
C18	H35	1.089767
C19	H39	1.089756
C19	H38	1.089836
C19	H40	1.090180

Solvation input


CPCM Dielectric	-0.02409776Eh
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	-1544.88599679	Eh
Nuclear Repulsion	1888.62946349	Eh
Electronic Energy	-3433.51546029	Eh
One Electron Energy	-5875.70677268	Eh
Two Electron Energy	2442.19131239	Eh
Potential Energy	-3084.73432747	Eh
Kinetic Energy	1539.84833068	Eh
Virial Ratio	2.00327153
Dispersion correction	-0.018915681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.78560	-2.30005	-0.51445
y	0.59016	0.28720	0.87736
z	-12.71475	13.20747	0.49272
μ [Debye]			2.87255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88599679	Eh
Final Single Point Energy	-1544.90491247
CPCM Dielectric	-0.02409776	Eh
Nuclear Repulsion	1888.62946349	Eh
Dispersion correction	-0.018915681	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License