Diazinon_CONF2_water

Title:	Diazinon_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385176
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_CONF2_water
S	-1.492074	-2.007054	0.237868
P	-1.585698	-0.096577	0.351097
O	-0.352403	0.663502	1.118870
O	-1.673217	0.755789	-0.984584
O	-2.792555	0.499841	1.198148
N	1.184223	0.041956	-0.456087
N	3.471796	0.494924	-0.156881
C	2.728878	-0.658561	-2.167662
C	2.457615	0.001193	-0.845128
C	2.054965	0.113291	-3.300277
C	2.273882	-2.116548	-2.149405
C	0.930864	0.605318	0.696624
C	3.202492	1.076537	1.020493
C	1.910925	1.154882	1.507689
C	4.354711	1.629484	1.786382
C	-2.195315	0.209239	-2.213162
C	-3.373497	-0.186120	2.326951
C	-3.693645	0.042508	-2.169341
C	-2.476144	-0.178540	3.539375
H	3.808847	-0.631358	-2.323593
H	0.968235	0.096715	-3.202678
H	2.307903	-0.333891	-4.262326
H	2.375354	1.155755	-3.324674
H	2.749691	-2.677096	-1.343448
H	2.534239	-2.603811	-3.089919
H	1.193143	-2.195576	-2.021994
H	1.679566	1.617533	2.456661
H	4.031027	2.141641	2.689839
H	5.038338	0.828616	2.072339
H	4.921138	2.330971	1.173161
H	-1.902116	0.924340	-2.979095
H	-1.696730	-0.737777	-2.427469
H	-4.300055	0.348761	2.525460
H	-3.629684	-1.205746	2.033584
H	-4.041689	-0.281006	-3.150259
H	-4.000209	-0.714265	-1.446597
H	-4.194347	0.979824	-1.927985
H	-3.017758	-0.619873	4.376554
H	-1.572876	-0.770390	3.387099
H	-2.189499	0.833970	3.822906

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	1.916118
P2	O4	1.586894
P2	O3	1.639577
P2	O5	1.590507
O3	C12	1.352202
O4	C16	1.442466
O5	C17	1.442994
N6	C9	1.332119
N6	C12	1.307788
N7	C13	1.340525
N7	C9	1.321369
C8	C10	1.527328
C8	C11	1.527443
C8	H20	1.091507
C8	C9	1.502649
C10	H21	1.091230
C10	H23	1.090860
C10	H22	1.090636
C11	H26	1.091089
C11	H24	1.090951
C11	H25	1.090769
C12	C14	1.385773
C13	C14	1.382622
C13	C15	1.489948
C14	H27	1.080796
C15	H29	1.091103
C15	H28	1.087801
C15	H30	1.090396
C16	C18	1.508215
C16	H31	1.088112
C16	H32	1.091492
C17	H34	1.091482
C17	C19	1.508400
C17	H33	1.088124
C18	H37	1.089732
C18	H35	1.089952
C18	H36	1.090434
C19	H39	1.090581
C19	H38	1.090408
C19	H40	1.089831

Solvation input


CPCM Dielectric	-0.02292139Eh
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	-1544.88657169	Eh
Nuclear Repulsion	1906.70901662	Eh
Electronic Energy	-3451.59558830	Eh
One Electron Energy	-5911.85722013	Eh
Two Electron Energy	2460.26163182	Eh
Potential Energy	-3084.75474051	Eh
Kinetic Energy	1539.86816883	Eh
Virial Ratio	2.00325898
Dispersion correction	-0.019344203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.00227	-3.50518	-0.50291
y	-0.60554	1.50106	0.89552
z	-6.87235	7.42632	0.55396
μ [Debye]			2.96613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88657169	Eh
Final Single Point Energy	-1544.90591589
CPCM Dielectric	-0.02292139	Eh
Nuclear Repulsion	1906.70901662	Eh
Dispersion correction	-0.019344203	Eh

Report data

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