Pyridaben_CONF8_octanol

Title:	Pyridaben_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346015
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_CONF8_octanol
Cl	0.155027	-1.418760	2.362853
S	-0.325337	-3.530245	-0.083796
O	-1.252676	1.057180	1.924036
N	-2.431493	0.435355	0.059837
N	-2.705539	-0.451493	-0.881700
C	3.042812	2.166847	-0.193587
C	-3.113592	1.765995	-0.091219
C	2.519375	0.786120	-0.573437
C	4.048821	2.109266	0.954680
C	3.728032	2.799528	-1.410275
C	1.867800	3.048605	0.248439
C	-3.897416	2.108362	1.176939
C	-4.106619	1.697613	-1.248333
C	-2.062282	2.826579	-0.418250
C	1.498120	0.664146	-1.517953
C	3.009571	-0.391249	-0.011589
C	1.430306	-1.735583	-1.250406
C	0.962648	-0.569585	-1.850367
C	2.472345	-1.627989	-0.338622
C	-1.536354	0.214095	1.088850
C	0.754051	-3.043029	-1.504181
C	-1.172606	-1.997225	0.090787
C	-0.927098	-1.111446	1.083920
C	-2.124219	-1.600057	-0.886445
H	4.369719	3.120044	1.213269
H	3.618904	1.665408	1.855058
H	4.946428	1.544527	0.695303
H	4.099295	3.797773	-1.166392
H	4.579678	2.201501	-1.741281
H	3.046099	2.901402	-2.256296
H	2.225987	4.033081	0.557418
H	1.144126	3.205437	-0.552693
H	1.336676	2.606623	1.094335
H	-4.499502	2.997307	0.985194
H	-3.265923	2.321369	2.034301
H	-4.581620	1.300895	1.443107
H	-4.592617	2.671161	-1.318303
H	-4.885314	0.951451	-1.090093
H	-3.631106	1.498444	-2.207408
H	-1.491953	2.544486	-1.305218
H	-1.366256	3.002479	0.398459
H	-2.561341	3.772151	-0.633958
H	1.095789	1.546821	-2.000396
H	3.811658	-0.360797	0.713294
H	0.159286	-0.621857	-2.576313
H	2.856765	-2.518133	0.145807
H	0.155258	-3.018886	-2.414179
H	1.462000	-3.869058	-1.591253
H	-2.399128	-2.269883	-1.690524

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	1.703263
S2	C22	1.760254
S2	C21	1.849311
O3	C20	1.220164
N4	C20	1.381701
N4	N5	1.322154
N4	C7	1.502890
N5	C24	1.287305
C6	C9	1.527706
C6	C11	1.534124
C6	C10	1.533017
C6	C8	1.524690
C7	C14	1.528738
C7	C12	1.529647
C7	C13	1.526333
C8	C16	1.393615
C8	C15	1.396406
C9	H26	1.092025
C9	H25	1.091566
C9	H27	1.091744
C10	H28	1.092615
C10	H29	1.092017
C10	H30	1.091404
C11	H31	1.092227
C11	H33	1.092237
C11	H32	1.090923
C12	H36	1.091322
C12	H35	1.085921
C12	H34	1.090641
C13	H39	1.088855
C13	H37	1.090360
C13	H38	1.090029
C14	H41	1.087385
C14	H42	1.090732
C14	H40	1.091588
C15	C18	1.385396
C15	H43	1.083391
C16	H44	1.081539
C16	C19	1.387475
C17	C18	1.392196
C17	C21	1.493699
C17	C19	1.388802
C18	H45	1.084030
C19	H46	1.083885
C20	C23	1.458861
C21	H48	1.091374
C21	H47	1.089602
C22	C23	1.353215
C22	C24	1.420666
C24	H49	1.082028

Solvation input


CPCM Dielectric	-0.02357688Eh
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	-1782.30617843	Eh
Nuclear Repulsion	2566.73082478	Eh
Electronic Energy	-4349.03700320	Eh
One Electron Energy	-7545.42919472	Eh
Two Electron Energy	3196.39219152	Eh
Potential Energy	-3559.04151738	Eh
Kinetic Energy	1776.73533896	Eh
Virial Ratio	2.00313544
Dispersion correction	-0.031379652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.91507	-6.15980	-0.24472
y	35.73264	-35.76694	-0.03430
z	-14.39188	12.43210	-1.95977
μ [Debye]			5.02079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30617843	Eh
Final Single Point Energy	-1782.33755808
CPCM Dielectric	-0.02357688	Eh
Nuclear Repulsion	2566.73082478	Eh
Dispersion correction	-0.031379652	Eh

Report data

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