Pyridaben_CONF129_octanol

Title:	Pyridaben_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346077
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25ClN2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Pyridaben_CONF129_octanol
Cl	-1.372207	-2.580101	2.096540
S	-0.273356	-3.204458	-0.943312
O	-2.588285	0.027264	2.272522
N	-2.459168	0.593274	0.054973
N	-2.064514	0.322171	-1.176314
C	3.611883	2.323619	-0.742549
C	-3.149262	1.917535	0.238363
C	3.017914	0.928300	-0.581031
C	2.484841	3.361526	-0.681361
C	4.605143	2.587280	0.396171
C	4.349952	2.490968	-2.069786
C	-2.290930	2.813205	1.131334
C	-4.546986	1.701089	0.820990
C	-3.305195	2.600113	-1.117483
C	3.128010	-0.061153	-1.557260
C	2.330592	0.595830	0.587711
C	1.905798	-1.646897	-0.203675
C	2.578078	-1.322284	-1.375732
C	1.786551	-0.664889	0.776004
C	-2.244205	-0.243027	1.134121
C	1.297581	-2.997209	-0.010283
C	-1.139376	-1.754790	-0.456863
C	-1.576337	-1.492516	0.797720
C	-1.433087	-0.769534	-1.437702
H	1.761571	3.212140	-1.485722
H	1.941410	3.321530	0.264134
H	2.889617	4.371161	-0.782624
H	4.127495	2.550576	1.376315
H	5.415330	1.855284	0.394070
H	5.052890	3.577860	0.289317
H	4.759756	3.500273	-2.138174
H	5.186383	1.796066	-2.167969
H	3.692608	2.351001	-2.930074
H	-2.183732	2.432482	2.143617
H	-2.756908	3.797121	1.198532
H	-1.295460	2.948256	0.704202
H	-5.083742	2.650209	0.804330
H	-4.537532	1.349344	1.848332
H	-5.115353	0.992152	0.216611
H	-3.811983	3.549936	-0.945129
H	-3.915488	2.022578	-1.810956
H	-2.351533	2.817575	-1.595556
H	3.652154	0.137275	-2.482218
H	2.215182	1.328225	1.377719
H	2.679916	-2.063296	-2.160402
H	1.273319	-0.886361	1.704589
H	1.933192	-3.787291	-0.414419
H	1.129342	-3.219860	1.041987
H	-1.127736	-0.911841	-2.465696

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.706295
S2	C22	1.757316
S2	C21	1.838842
O3	C20	1.219592
N4	N5	1.321104
N4	C20	1.382089
N4	C7	1.504503
N5	C24	1.287961
C6	C9	1.533368
C6	C10	1.533873
C6	C11	1.527845
C6	C8	1.525058
C7	C14	1.525957
C7	C13	1.529685
C7	C12	1.528514
C8	C15	1.394332
C8	C16	1.396032
C9	H26	1.091273
C9	H27	1.092456
C9	H25	1.091985
C10	H29	1.091891
C10	H28	1.090952
C10	H30	1.092311
C11	H33	1.091690
C11	H31	1.091473
C11	H32	1.091854
C12	H36	1.091623
C12	H35	1.090753
C12	H34	1.086811
C13	H38	1.085931
C13	H37	1.090511
C13	H39	1.091287
C14	H42	1.088722
C14	H40	1.090277
C14	H41	1.089454
C15	H43	1.081503
C15	C18	1.387742
C16	H44	1.083436
C16	C19	1.385946
C17	C19	1.392239
C17	C21	1.493543
C17	C18	1.389623
C18	H45	1.084056
C19	H46	1.083848
C20	C23	1.456172
C21	H47	1.091585
C21	H48	1.088646
C22	C24	1.420930
C22	C23	1.354142
C24	H49	1.081787

Solvation input


CPCM Dielectric	-0.02169515Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.30965129	Eh
Nuclear Repulsion	2482.06494054	Eh
Electronic Energy	-4264.37459183	Eh
One Electron Energy	-7375.52217645	Eh
Two Electron Energy	3111.14758462	Eh
Potential Energy	-3559.03750063	Eh
Kinetic Energy	1776.72784934	Eh
Virial Ratio	2.00314162
Dispersion correction	-0.027703535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.93100	-15.93038	1.00062
y	41.79440	-41.00431	0.79009
z	-10.54515	9.17466	-1.37049
μ [Debye]			4.75779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30965129	Eh
Final Single Point Energy	-1782.33735482
CPCM Dielectric	-0.02169515	Eh
Nuclear Repulsion	2482.06494054	Eh
Dispersion correction	-0.027703535	Eh

Report data

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