Pyridaben_CONF28_octanol

Title:	Pyridaben_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346041
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_CONF28_octanol
Cl	-1.128600	-2.396816	2.323840
S	-0.327169	-3.350935	-0.718276
O	-2.244937	0.263257	2.349860
N	-2.236925	0.636424	0.088154
N	-1.952269	0.238026	-1.139021
C	3.156887	2.370017	-0.934276
C	-2.839626	2.010945	0.198955
C	2.726520	0.924177	-0.710843
C	4.368086	2.683780	-0.047337
C	3.540489	2.643564	-2.387313
C	1.996303	3.301636	-0.560719
C	-3.014892	2.601010	-1.197511
C	-1.895002	2.920861	0.984253
C	-4.218817	1.918596	0.852792
C	2.329862	0.505831	0.560016
C	2.697082	-0.026389	-1.730775
C	1.872429	-1.730910	-0.229549
C	1.908634	-0.792854	0.797851
C	2.276353	-1.327929	-1.496724
C	-1.993528	-0.119157	1.218944
C	1.345968	-3.107302	0.015818
C	-1.091288	-1.823018	-0.304383
C	-1.408179	-1.425902	0.950078
C	-1.409037	-0.910942	-1.346344
H	4.145557	2.554534	1.012917
H	5.215562	2.039531	-0.289941
H	4.687754	3.718624	-0.189365
H	2.710155	2.466383	-3.073695
H	3.834854	3.688637	-2.499683
H	4.384821	2.033893	-2.714924
H	2.279544	4.345340	-0.714917
H	1.115619	3.103254	-1.175366
H	1.704040	3.195714	0.485063
H	-2.070663	2.725178	-1.726182
H	-3.457155	3.590508	-1.078272
H	-3.685860	2.013539	-1.822973
H	-0.906164	2.944910	0.522953
H	-1.782829	2.630078	2.025273
H	-2.289141	3.937691	0.967984
H	-4.182234	1.615629	1.895311
H	-4.861076	1.221641	0.311778
H	-4.692435	2.900175	0.812882
H	2.339460	1.202802	1.389357
H	3.000263	0.237206	-2.734950
H	1.604502	-1.076307	1.798578
H	2.252294	-2.033412	-2.319535
H	1.949740	-3.870431	-0.478340
H	1.315441	-3.346039	1.077541
H	-1.193725	-1.159728	-2.376830

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	1.705304
S2	C22	1.757759
S2	C21	1.843268
O3	C20	1.220007
N4	N5	1.321253
N4	C20	1.381604
N4	C7	1.504936
N5	C24	1.287716
C6	C11	1.534410
C6	C10	1.527513
C6	C9	1.533659
C6	C8	1.524989
C7	C14	1.529117
C7	C13	1.528710
C7	C12	1.526110
C8	C16	1.394526
C8	C15	1.395505
C9	H27	1.092365
C9	H26	1.091847
C9	H25	1.091037
C10	H30	1.091753
C10	H29	1.091538
C10	H28	1.091773
C11	H33	1.091007
C11	H31	1.092392
C11	H32	1.092131
C12	H34	1.089256
C12	H35	1.090376
C12	H36	1.089276
C13	H37	1.091410
C13	H38	1.086674
C13	H39	1.090667
C14	H42	1.090598
C14	H41	1.091302
C14	H40	1.086266
C15	C18	1.385850
C15	H43	1.083359
C16	H44	1.081558
C16	C19	1.387732
C17	C18	1.391693
C17	C21	1.493928
C17	C19	1.389705
C18	H45	1.083650
C19	H46	1.084114
C20	C23	1.456882
C21	H48	1.088661
C21	H47	1.091375
C22	C24	1.420750
C22	C23	1.353438
C24	H49	1.081737

Solvation input


CPCM Dielectric	-0.02161438Eh
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	-1782.30843213	Eh
Nuclear Repulsion	2522.64103830	Eh
Electronic Energy	-4304.94947042	Eh
One Electron Energy	-7456.72398975	Eh
Two Electron Energy	3151.77451933	Eh
Potential Energy	-3559.03849214	Eh
Kinetic Energy	1776.73006001	Eh
Virial Ratio	2.00313968
Dispersion correction	-0.029375447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.49768	-13.59638	0.90131
y	41.93736	-41.25950	0.67786
z	-13.70235	12.18756	-1.51479
μ [Debye]			4.80020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30843213	Eh
Final Single Point Energy	-1782.33780757
CPCM Dielectric	-0.02161438	Eh
Nuclear Repulsion	2522.6410383	Eh
Dispersion correction	-0.029375447	Eh

Report data

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