Diazinon_CONF49_water

Title:	Diazinon_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385169
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_CONF49_water
S	-1.211731	-2.163044	0.696356
P	-1.438800	-0.262113	0.768033
O	-0.179890	0.626085	1.308711
O	-1.769198	0.512387	-0.579900
O	-2.516820	0.293852	1.797289
N	1.212449	0.094127	-0.437908
N	3.450546	0.819312	-0.442559
C	2.635177	-0.526658	-2.290390
C	2.421841	0.183229	-0.983482
C	1.517210	-0.238537	-3.286359
C	2.775723	-2.029736	-2.042484
C	1.037728	0.684328	0.719392
C	3.263577	1.417092	0.737449
C	2.035999	1.377186	1.378238
C	4.417670	2.131546	1.355749
C	-2.570262	-0.082615	-1.623007
C	-3.293782	-0.540455	2.681635
C	-2.530113	0.828730	-2.820372
C	-4.552632	-1.024251	2.010125
H	3.577779	-0.158873	-2.700979
H	0.563134	-0.643313	-2.946513
H	1.747429	-0.697611	-4.248378
H	1.391044	0.831908	-3.452573
H	3.578146	-2.250672	-1.337344
H	3.004352	-2.546594	-2.975538
H	1.850772	-2.451997	-1.645080
H	1.870426	1.859542	2.331615
H	5.279569	2.136781	0.693421
H	4.153670	3.161708	1.594318
H	4.705543	1.651383	2.291787
H	-2.168839	-1.066827	-1.868333
H	-3.591803	-0.211843	-1.259610
H	-2.688186	-1.375700	3.033005
H	-3.521648	0.091535	3.537118
H	-3.136604	0.395051	-3.614429
H	-2.935045	1.814069	-2.592330
H	-1.514928	0.944923	-3.200995
H	-4.332578	-1.688588	1.174272
H	-5.149420	-1.582100	2.731909
H	-5.157364	-0.193860	1.647857

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	1.915786
P2	O4	1.589319
P2	O3	1.632814
P2	O5	1.590783
O3	C12	1.353988
O4	C16	1.443538
O5	C17	1.442846
N6	C12	1.310804
N6	C9	1.329744
N7	C9	1.324928
N7	C13	1.335933
C8	C9	1.502485
C8	C11	1.529854
C8	C10	1.524735
C8	H20	1.091947
C10	H22	1.090518
C10	H23	1.090595
C10	H21	1.090688
C11	H24	1.090834
C11	H26	1.091682
C11	H25	1.090873
C12	C14	1.382272
C13	C15	1.491533
C13	C14	1.385334
C14	H27	1.081207
C15	H29	1.089883
C15	H30	1.090685
C15	H28	1.087003
C16	C18	1.505272
C16	H32	1.091926
C16	H31	1.090871
C17	H33	1.089881
C17	C19	1.506548
C17	H34	1.087743
C18	H37	1.090401
C18	H36	1.089434
C18	H35	1.089236
C19	H40	1.089260
C19	H38	1.090146
C19	H39	1.090103

Solvation input


CPCM Dielectric	-0.02407030Eh
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	-1544.88570925	Eh
Nuclear Repulsion	1889.00112145	Eh
Electronic Energy	-3433.88683070	Eh
One Electron Energy	-5876.46664466	Eh
Two Electron Energy	2442.57981396	Eh
Potential Energy	-3084.75138391	Eh
Kinetic Energy	1539.86567466	Eh
Virial Ratio	2.00326005
Dispersion correction	-0.018863717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66584	-0.24986	-0.91570
y	-0.44822	1.28180	0.83358
z	-13.38696	13.75327	0.36631
μ [Debye]			3.28231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88570925	Eh
Final Single Point Energy	-1544.90457296
CPCM Dielectric	-0.0240703	Eh
Nuclear Repulsion	1889.00112145	Eh
Dispersion correction	-0.018863717	Eh

Report data

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