Diazinon_CONF67_octanol

Title:	Diazinon_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385201
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_CONF67_octanol
S	-1.672366	-0.362228	-2.375587
P	-1.769985	0.467467	-0.656777
O	-0.489750	1.412307	-0.230341
O	-2.900132	1.572869	-0.567549
O	-2.007401	-0.442178	0.624271
N	0.946326	-0.356140	-0.048824
N	3.229205	-0.005103	0.387798
C	2.403230	-2.275937	0.053505
C	2.192121	-0.787615	0.150077
C	3.674929	-2.750420	0.738921
C	2.387112	-2.691879	-1.420337
C	0.753262	0.940670	-0.018872
C	3.023665	1.314915	0.432879
C	1.765959	1.854364	0.225432
C	4.202991	2.192444	0.689983
C	-3.260829	2.264858	0.651620
C	-1.828818	-1.874205	0.652625
C	-4.596538	1.778114	1.148951
C	-1.348989	-2.269662	2.023264
H	1.543157	-2.746881	0.540311
H	3.731250	-3.839173	0.697634
H	3.707247	-2.459646	1.789565
H	4.568046	-2.354164	0.255734
H	3.216878	-2.238024	-1.965799
H	1.459874	-2.401245	-1.914571
H	2.483748	-3.774835	-1.508869
H	1.583324	2.919526	0.255745
H	3.939403	3.038038	1.323918
H	5.010576	1.634758	1.159424
H	4.581187	2.599554	-0.250044
H	-2.492070	2.147021	1.416899
H	-3.300453	3.321306	0.389122
H	-2.790571	-2.333850	0.421305
H	-1.115680	-2.177534	-0.112477
H	-4.564318	0.724788	1.426062
H	-4.876785	2.347769	2.035401
H	-5.377295	1.918676	0.401891
H	-1.221916	-3.352195	2.056789
H	-0.388157	-1.811793	2.257636
H	-2.063964	-1.994004	2.798957

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	1.911081
P2	O5	1.588995
P2	O3	1.647292
P2	O4	1.583385
O3	C12	1.346194
O4	C16	1.447523
O5	C17	1.443398
N6	C9	1.333318
N6	C12	1.311445
N7	C13	1.336685
N7	C9	1.320750
C8	C11	1.531495
C8	H20	1.094757
C8	C10	1.520575
C8	C9	1.506319
C10	H23	1.090021
C10	H22	1.090618
C10	H21	1.090990
C11	H24	1.091799
C11	H25	1.090186
C11	H26	1.090858
C12	C14	1.385668
C13	C15	1.492303
C13	C14	1.384147
C14	H27	1.081131
C15	H29	1.087926
C15	H28	1.089211
C15	H30	1.091981
C16	H31	1.091113
C16	C18	1.506113
C16	H32	1.089292
C17	C19	1.505083
C17	H33	1.090757
C17	H34	1.089016
C18	H35	1.089644
C18	H37	1.089696
C18	H36	1.090339
C19	H38	1.090481
C19	H40	1.090356
C19	H39	1.089850

Solvation input


CPCM Dielectric	-0.02087482Eh
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	-1544.89610998	Eh
Nuclear Repulsion	1896.06580772	Eh
Electronic Energy	-3440.96191770	Eh
One Electron Energy	-5889.86640777	Eh
Two Electron Energy	2448.90449007	Eh
Potential Energy	-3084.73911961	Eh
Kinetic Energy	1539.84300963	Eh
Virial Ratio	2.00328157
Dispersion correction	-0.019642949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.73031	-9.58191	0.14840
y	-10.52735	11.15940	0.63205
z	14.34584	-12.06885	2.27699
μ [Debye]			6.01832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89610998	Eh
Final Single Point Energy	-1544.91575293
CPCM Dielectric	-0.02087482	Eh
Nuclear Repulsion	1896.06580772	Eh
Dispersion correction	-0.019642949	Eh

Report data

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