Diazinon_CONF11_octanol

Title:	Diazinon_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385226
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_CONF11_octanol
S	-1.561837	-0.261767	-1.815541
P	-1.501374	0.304315	0.015300
O	-0.261476	1.289154	0.437171
O	-2.695173	1.220618	0.525614
O	-1.419582	-0.788600	1.160981
N	1.332695	-0.295575	0.015787
N	3.618698	0.251633	0.068413
C	2.944705	-2.019608	-0.485848
C	2.620989	-0.600701	-0.105823
C	2.403345	-2.327626	-1.881199
C	2.395795	-3.002959	0.545279
C	1.039066	0.945536	0.317565
C	3.313723	1.512200	0.389125
C	1.996993	1.923324	0.525115
C	4.440036	2.472057	0.587776
C	-3.391445	2.156958	-0.323441
C	-1.910898	-2.133724	0.998089
C	-4.703654	1.577216	-0.785163
C	-3.416014	-2.204732	1.071572
H	4.033446	-2.103390	-0.506082
H	1.315784	-2.244985	-1.911572
H	2.670391	-3.343509	-2.176383
H	2.812172	-1.648892	-2.631448
H	2.783218	-2.801052	1.545121
H	2.680728	-4.022714	0.282337
H	1.306521	-2.964090	0.591806
H	1.735513	2.941957	0.776781
H	4.389430	2.934269	1.574546
H	5.400535	1.971642	0.486602
H	4.392882	3.279397	-0.145015
H	-3.545600	3.046070	0.287138
H	-2.768552	2.443564	-1.172956
H	-1.540762	-2.545129	0.057020
H	-1.454303	-2.694464	1.811928
H	-4.552657	0.715854	-1.435521
H	-5.325872	1.276153	0.058199
H	-5.251075	2.332542	-1.350686
H	-3.893046	-1.706217	0.226730
H	-3.722741	-3.251188	1.050271
H	-3.793089	-1.764610	1.994877

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	1.917311
P2	O5	1.585477
P2	O3	1.638667
P2	O4	1.589084
O3	C12	1.350477
O4	C16	1.443060
O5	C17	1.441279
N6	C9	1.329508
N6	C12	1.310589
N7	C9	1.323728
N7	C13	1.336000
C8	C9	1.504164
C8	H20	1.092147
C8	C11	1.526926
C8	C10	1.528054
C10	H22	1.091085
C10	H21	1.091119
C10	H23	1.091189
C11	H26	1.090960
C11	H24	1.091122
C11	H25	1.090975
C12	C14	1.384475
C13	C14	1.386108
C13	C15	1.493107
C14	H27	1.081351
C15	H29	1.087754
C15	H28	1.090833
C15	H30	1.091331
C16	H32	1.091703
C16	C18	1.507044
C16	H31	1.089537
C17	H33	1.091726
C17	H34	1.088688
C17	C19	1.508581
C18	H35	1.089821
C18	H36	1.090437
C18	H37	1.090873
C19	H39	1.090690
C19	H40	1.090131
C19	H38	1.090795

Solvation input


CPCM Dielectric	-0.01980850Eh
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	-1544.89575559	Eh
Nuclear Repulsion	1895.91660128	Eh
Electronic Energy	-3440.81235687	Eh
One Electron Energy	-5890.14518662	Eh
Two Electron Energy	2449.33282975	Eh
Potential Energy	-3084.74442470	Eh
Kinetic Energy	1539.84866911	Eh
Virial Ratio	2.00327765
Dispersion correction	-0.019196546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41896	-0.14275	-0.56171
y	-9.59225	10.27634	0.68410
z	0.32025	0.46591	0.78616
μ [Debye]			3.00917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89575559	Eh
Final Single Point Energy	-1544.91495214
CPCM Dielectric	-0.0198085	Eh
Nuclear Repulsion	1895.91660128	Eh
Dispersion correction	-0.019196546	Eh

Report data

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