Diazinon_CONF53_water

Title:	Diazinon_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385168
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_CONF53_water
S	-1.527809	-0.575240	-2.195108
P	-1.570124	0.347310	-0.519208
O	-0.342556	1.389890	-0.217461
O	-2.777650	1.370375	-0.436692
O	-1.600087	-0.507977	0.822276
N	1.252478	-0.247306	-0.061976
N	3.520909	0.312928	0.212849
C	2.878716	-2.026917	0.063059
C	2.537674	-0.563336	0.073121
C	2.436605	-2.678046	-1.245450
C	2.260685	-2.735646	1.266426
C	0.950851	1.028104	-0.067950
C	3.202501	1.611708	0.215754
C	1.891242	2.032858	0.070477
C	4.305577	2.604491	0.364503
C	-3.110697	2.172651	0.724188
C	-1.868063	-1.926193	0.843122
C	-4.164285	1.509058	1.575104
C	-3.341703	-2.224215	0.725429
H	3.965167	-2.099532	0.138520
H	2.868447	-2.175375	-2.112001
H	1.351395	-2.661486	-1.352811
H	2.757089	-3.720016	-1.273325
H	1.170718	-2.706841	1.228813
H	2.578695	-2.284270	2.207120
H	2.564719	-3.782915	1.281983
H	1.620237	3.079350	0.067227
H	4.457623	3.144880	-0.571511
H	4.063039	3.346424	1.125049
H	5.240656	2.118333	0.631580
H	-2.217362	2.399361	1.307654
H	-3.480965	3.111057	0.314941
H	-1.304616	-2.413344	0.046039
H	-1.471413	-2.271356	1.795981
H	-3.789696	0.620285	2.080050
H	-4.486388	2.214164	2.342081
H	-5.040577	1.236397	0.987305
H	-3.745164	-1.898740	-0.233909
H	-3.490818	-3.301963	0.797692
H	-3.914722	-1.753168	1.523798

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	1.913512
P2	O5	1.591224
P2	O3	1.638581
P2	O4	1.584800
O3	C12	1.351349
O4	C16	1.449900
O5	C17	1.443462
N6	C9	1.330359
N6	C12	1.310605
N7	C9	1.324430
N7	C13	1.337244
C8	C9	1.502824
C8	H20	1.091487
C8	C11	1.527204
C8	C10	1.526967
C10	H23	1.090499
C10	H22	1.090633
C10	H21	1.090906
C11	H24	1.090996
C11	H25	1.090768
C11	H26	1.090620
C12	C14	1.383123
C13	C15	1.491483
C13	C14	1.384873
C14	H27	1.081018
C15	H30	1.087222
C15	H29	1.089825
C15	H28	1.091449
C16	C18	1.508132
C16	H31	1.090815
C16	H32	1.088663
C17	H34	1.088306
C17	C19	1.508073
C17	H33	1.090931
C18	H35	1.088671
C18	H36	1.090495
C18	H37	1.089835
C19	H39	1.090412
C19	H38	1.090433
C19	H40	1.089784

Solvation input


CPCM Dielectric	-0.02601796Eh
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	-1544.88553264	Eh
Nuclear Repulsion	1902.99088282	Eh
Electronic Energy	-3447.87641547	Eh
One Electron Energy	-5904.04485978	Eh
Two Electron Energy	2456.16844431	Eh
Potential Energy	-3084.73126946	Eh
Kinetic Energy	1539.84573682	Eh
Virial Ratio	2.00327292
Dispersion correction	-0.019962555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.78330	-2.03068	-0.24739
y	-9.76442	10.64965	0.88524
z	12.95954	-10.69916	2.26038
μ [Debye]			6.20227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88553264	Eh
Final Single Point Energy	-1544.9054952
CPCM Dielectric	-0.02601796	Eh
Nuclear Repulsion	1902.99088282	Eh
Dispersion correction	-0.019962555	Eh

Report data

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