Diazinon_CONF103_water

Title:	Diazinon_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385193
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_CONF103_water
S	-3.202629	0.936452	-1.421946
P	-1.640230	0.127441	-0.662195
O	-0.321451	1.023483	-1.015393
O	-1.642730	-0.071819	0.917021
O	-1.211802	-1.300217	-1.206988
N	1.199001	-0.248856	0.147861
N	3.423792	0.470977	0.402838
C	2.711221	-1.627787	1.414363
C	2.439613	-0.391933	0.604276
C	2.435929	-2.887044	0.596329
C	1.875945	-1.611978	2.693714
C	0.934482	0.836761	-0.533640
C	3.148248	1.573417	-0.302301
C	1.877323	1.813173	-0.800623
C	4.254666	2.544633	-0.544304
C	-2.254424	0.874043	1.820918
C	-2.180256	-2.309797	-1.568556
C	-1.503838	2.180776	1.898106
C	-2.842683	-2.935262	-0.366770
H	3.768024	-1.610520	1.686781
H	1.384479	-2.954090	0.313739
H	2.681890	-3.775490	1.179003
H	3.032966	-2.913370	-0.316279
H	2.078068	-0.724786	3.295490
H	2.104421	-2.486276	3.304280
H	0.808525	-1.630995	2.468801
H	1.640517	2.705950	-1.362193
H	3.935855	3.564102	-0.328255
H	5.124563	2.311060	0.064833
H	4.556830	2.520064	-1.592784
H	-3.292588	1.032526	1.524003
H	-2.252289	0.368500	2.784360
H	-2.918258	-1.872944	-2.243815
H	-1.607946	-3.047675	-2.126841
H	-0.454579	2.028849	2.151353
H	-1.563947	2.749561	0.970018
H	-1.950052	2.791811	2.683199
H	-2.108932	-3.328434	0.336669
H	-3.493842	-2.235943	0.158101
H	-3.461897	-3.766834	-0.703834

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	1.916458
P2	O3	1.633040
P2	O5	1.586996
P2	O4	1.591739
O3	C12	1.358057
O4	C16	1.444249
O5	C17	1.444952
N6	C12	1.308808
N6	C9	1.329625
N7	C9	1.324311
N7	C13	1.337355
C8	C9	1.502447
C8	H20	1.091486
C8	C11	1.527964
C8	C10	1.526661
C10	H22	1.090570
C10	H21	1.090825
C10	H23	1.090871
C11	H25	1.090591
C11	H24	1.090916
C11	H26	1.091024
C12	C14	1.383333
C13	C15	1.491974
C13	C14	1.386022
C14	H27	1.080967
C15	H28	1.089787
C15	H30	1.091429
C15	H29	1.087348
C16	C18	1.508936
C16	H32	1.088025
C16	H31	1.091357
C17	C19	1.508080
C17	H34	1.087973
C17	H33	1.091541
C18	H35	1.090028
C18	H37	1.090340
C18	H36	1.090173
C19	H39	1.090204
C19	H38	1.089863
C19	H40	1.090206

Solvation input


CPCM Dielectric	-0.02518726Eh
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	-1544.88525849	Eh
Nuclear Repulsion	1915.83406141	Eh
Electronic Energy	-3460.71931990	Eh
One Electron Energy	-5929.81852352	Eh
Two Electron Energy	2469.09920362	Eh
Potential Energy	-3084.72840097	Eh
Kinetic Energy	1539.84314248	Eh
Virial Ratio	2.00327443
Dispersion correction	-0.019780835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.08982	-8.60171	0.48811
y	-9.65059	9.58192	-0.06867
z	14.34855	-13.46572	0.88283
μ [Debye]			2.57005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88525849	Eh
Final Single Point Energy	-1544.90503932
CPCM Dielectric	-0.02518726	Eh
Nuclear Repulsion	1915.83406141	Eh
Dispersion correction	-0.019780835	Eh

Report data

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