Pyridaben_CONF174_octanol

Title:	Pyridaben_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346051
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_CONF174_octanol
Cl	-1.863246	-2.633893	-1.745050
S	-0.055668	-3.121219	0.968599
O	-3.276825	-0.123832	-1.646525
N	-2.589846	0.552655	0.432706
N	-1.859740	0.362453	1.516833
C	4.026138	2.170660	-0.053584
C	-3.429618	1.801380	0.426151
C	3.320581	0.819372	-0.098142
C	4.727916	2.420018	-1.394621
C	2.988961	3.273294	0.192482
C	5.073962	2.241946	1.055672
C	-4.907382	1.422335	0.316825
C	-2.987246	2.713262	-0.718057
C	-3.229887	2.553019	1.738874
C	3.628157	-0.225087	0.772221
C	2.320850	0.586669	-1.044807
C	1.975107	-1.665101	-0.244326
C	2.966237	-1.442702	0.703977
C	1.659585	-0.629116	-1.118795
C	-2.615127	-0.317882	-0.640347
C	1.250144	-2.968539	-0.311583
C	-1.042053	-1.702309	0.645131
C	-1.794153	-1.508521	-0.464696
C	-1.119725	-0.685073	1.634916
H	4.024093	2.448683	-2.228363
H	5.252980	3.378129	-1.378579
H	5.464371	1.642572	-1.608566
H	2.466061	3.121885	1.138996
H	3.473775	4.251297	0.233827
H	2.237960	3.315055	-0.597937
H	5.546296	3.225989	1.052654
H	4.637460	2.095684	2.045760
H	5.867460	1.503342	0.924775
H	-5.193602	0.735902	1.115805
H	-5.168474	0.970518	-0.636302
H	-5.510297	2.324389	0.428403
H	-3.162864	2.285678	-1.701722
H	-1.927360	2.959554	-0.631496
H	-3.548575	3.646966	-0.660970
H	-3.852515	3.447565	1.698546
H	-2.200486	2.874893	1.890275
H	-3.541274	1.974709	2.608129
H	4.397795	-0.105702	1.522835
H	2.046607	1.364587	-1.747108
H	3.231694	-2.230461	1.399892
H	0.897241	-0.774218	-1.875751
H	0.820401	-3.146699	-1.295829
H	1.911584	-3.807771	-0.088689
H	-0.542709	-0.762805	2.546748

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	1.706031
S2	C22	1.758093
S2	C21	1.835026
O3	C20	1.219793
N4	C20	1.381997
N4	N5	1.320819
N4	C7	1.504850
N5	C24	1.287974
C6	C10	1.533651
C6	C9	1.533966
C6	C11	1.527569
C6	C8	1.525049
C7	C14	1.525810
C7	C12	1.529514
C7	C13	1.528540
C8	C16	1.396348
C8	C15	1.393926
C9	H27	1.092044
C9	H26	1.092669
C9	H25	1.091473
C10	H29	1.092357
C10	H28	1.091896
C10	H30	1.091104
C11	H32	1.091879
C11	H31	1.091535
C11	H33	1.091929
C12	H35	1.086627
C12	H36	1.090714
C12	H34	1.091550
C13	H37	1.086861
C13	H38	1.091564
C13	H39	1.090941
C14	H42	1.089499
C14	H41	1.089124
C14	H40	1.090644
C15	H43	1.081673
C15	C18	1.387581
C16	H44	1.083325
C16	C19	1.385958
C17	C19	1.391947
C17	C21	1.492999
C17	C18	1.389633
C18	H45	1.084126
C19	H46	1.084069
C20	C23	1.456871
C21	H48	1.091556
C21	H47	1.088651
C22	C24	1.421435
C22	C23	1.354594
C24	H49	1.081863

Solvation input


CPCM Dielectric	-0.02195062Eh
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	-1782.31008417	Eh
Nuclear Repulsion	2449.35554509	Eh
Electronic Energy	-4231.66562927	Eh
One Electron Energy	-7310.04297541	Eh
Two Electron Energy	3078.37734614	Eh
Potential Energy	-3559.03087210	Eh
Kinetic Energy	1776.72078793	Eh
Virial Ratio	2.00314585
Dispersion correction	-0.026663599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.62979	-18.32111	1.30868
y	40.47120	-39.65046	0.82074
z	6.73686	-5.65853	1.07834
μ [Debye]			4.78849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31008417	Eh
Final Single Point Energy	-1782.33674777
CPCM Dielectric	-0.02195062	Eh
Nuclear Repulsion	2449.35554509	Eh
Dispersion correction	-0.026663599	Eh

Report data

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