Diazinon_CONF80_octanol

Title:	Diazinon_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385197
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_CONF80_octanol
S	-1.189084	-2.100816	0.850362
P	-1.464772	-0.205528	0.779284
O	-0.221734	0.746502	1.249250
O	-1.810182	0.473342	-0.610835
O	-2.555796	0.392832	1.769825
N	1.161699	0.061275	-0.444986
N	3.428924	0.681210	-0.462748
C	2.580266	-0.688746	-2.267761
C	2.379557	0.052169	-0.973136
C	2.361180	0.273302	-3.437772
C	1.687624	-1.915322	-2.396385
C	1.000237	0.731191	0.672406
C	3.256384	1.372140	0.664085
C	2.021380	1.425428	1.294422
C	4.440029	2.076538	1.239709
C	-2.570851	-0.163309	-1.652557
C	-3.257959	-0.381621	2.760954
C	-2.172372	0.454923	-2.967372
C	-4.478228	-1.047286	2.176760
H	3.625843	-1.006394	-2.286937
H	1.336359	0.650455	-3.450859
H	2.539779	-0.236167	-4.386101
H	3.035699	1.129211	-3.389352
H	1.806556	-2.597895	-1.553801
H	1.940825	-2.465043	-3.303948
H	0.633187	-1.644164	-2.457437
H	1.868816	1.971644	2.215088
H	4.698153	1.660765	2.215172
H	5.304532	1.982347	0.586225
H	4.229005	3.135926	1.390603
H	-2.375570	-1.237679	-1.651104
H	-3.632629	-0.012631	-1.447517
H	-2.585462	-1.113619	3.210776
H	-3.534891	0.335091	3.532885
H	-2.757591	0.003584	-3.768695
H	-2.359480	1.528942	-2.981416
H	-1.117279	0.282714	-3.184121
H	-5.011447	-1.575584	2.968425
H	-5.162156	-0.318090	1.741299
H	-4.210382	-1.776581	1.412186

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	1.916552
P2	O4	1.585119
P2	O3	1.634739
P2	O5	1.590453
O3	C12	1.351368
O4	C16	1.438446
O5	C17	1.440537
N6	C12	1.312792
N6	C9	1.327480
N7	C13	1.333007
N7	C9	1.325654
C8	H20	1.092931
C8	C9	1.505089
C8	C10	1.530510
C8	C11	1.522446
C10	H21	1.092096
C10	H22	1.091231
C10	H23	1.090826
C11	H25	1.090860
C11	H24	1.090871
C11	H26	1.090455
C12	C14	1.382607
C13	C15	1.492828
C13	C14	1.387588
C14	H27	1.081320
C15	H30	1.090689
C15	H28	1.091340
C15	H29	1.087786
C16	H32	1.091841
C16	C18	1.506564
C16	H31	1.091974
C17	H33	1.091061
C17	C19	1.507796
C17	H34	1.089149
C18	H37	1.090806
C18	H36	1.090286
C18	H35	1.090095
C19	H39	1.090463
C19	H38	1.090942
C19	H40	1.090039

Solvation input


CPCM Dielectric	-0.02044568Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1544.89452904	Eh
Nuclear Repulsion	1894.08701092	Eh
Electronic Energy	-3438.98153996	Eh
One Electron Energy	-5886.50424910	Eh
Two Electron Energy	2447.52270914	Eh
Potential Energy	-3084.75010992	Eh
Kinetic Energy	1539.85558088	Eh
Virial Ratio	2.00327235
Dispersion correction	-0.019140474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13017	-0.93576	-0.80559
y	-0.17456	1.01830	0.84374
z	-14.61316	14.86272	0.24956
μ [Debye]			3.03227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89452904	Eh
Final Single Point Energy	-1544.91366951
CPCM Dielectric	-0.02044568	Eh
Nuclear Repulsion	1894.08701092	Eh
Dispersion correction	-0.019140474	Eh

Report data

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