Pyridaben_CONF142_octanol

Title:	Pyridaben_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346063
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_CONF142_octanol
Cl	-1.316128	-2.417099	2.283349
S	-0.264470	-3.179159	-0.744582
O	-2.640041	0.140513	2.336537
N	-2.583243	0.579908	0.088270
N	-2.198023	0.257215	-1.133981
C	3.780075	2.244897	-1.006924
C	-3.334926	1.879622	0.211829
C	3.111267	0.914959	-0.674521
C	3.226817	2.780072	-2.333395
C	3.542076	3.300134	0.071732
C	5.291636	2.022138	-1.142404
C	-4.709127	1.629834	0.835375
C	-3.551533	2.474392	-1.176413
C	-2.504513	2.866739	1.031507
C	3.205626	-0.151868	-1.575707
C	2.411599	0.688803	0.505884
C	1.937901	-1.599269	-0.118458
C	2.629451	-1.379341	-1.308860
C	1.834716	-0.547486	0.780966
C	-2.307407	-0.180720	1.207692
C	1.309957	-2.922415	0.170318
C	-1.161774	-1.731988	-0.317228
C	-1.586828	-1.414811	0.929358
C	-1.520658	-0.817914	-1.346015
H	3.419746	2.102351	-3.166338
H	2.148219	2.940761	-2.279107
H	3.692730	3.736881	-2.579800
H	4.035606	4.232147	-0.210343
H	2.481469	3.523236	0.204855
H	3.948210	3.002541	1.040373
H	5.531494	1.307974	-1.931750
H	5.796825	2.959558	-1.386293
H	5.722476	1.645381	-0.212442
H	-5.291624	2.550323	0.776947
H	-4.666240	1.337072	1.880495
H	-5.253660	0.862422	0.282354
H	-4.104827	3.404656	-1.044412
H	-4.144837	1.828768	-1.822802
H	-2.620584	2.714979	-1.686923
H	-2.358008	2.554544	2.062268
H	-3.017444	3.829529	1.049778
H	-1.525926	3.024218	0.574207
H	3.746430	-0.027351	-2.506002
H	2.306703	1.473929	1.242596
H	2.722988	-2.181467	-2.032035
H	1.312665	-0.687761	1.720398
H	1.932771	-3.746991	-0.182591
H	1.144612	-3.072839	1.235586
H	-1.228859	-1.003906	-2.371352

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	1.706210
S2	C21	1.838962
S2	C22	1.755588
O3	C20	1.219888
N4	N5	1.321523
N4	C20	1.381212
N4	C7	1.506503
N5	C24	1.288287
C6	C11	1.533882
C6	C10	1.527635
C6	C9	1.533634
C6	C8	1.525297
C7	C13	1.525741
C7	C12	1.529586
C7	C14	1.528351
C8	C15	1.399700
C8	C16	1.390697
C9	H25	1.091019
C9	H26	1.091852
C9	H27	1.092371
C10	H29	1.091963
C10	H28	1.091690
C10	H30	1.091683
C11	H33	1.091970
C11	H32	1.092453
C11	H31	1.091160
C12	H35	1.086197
C12	H34	1.090879
C12	H36	1.091453
C13	H39	1.088654
C13	H37	1.090390
C13	H38	1.089339
C14	H42	1.091584
C14	H41	1.091053
C14	H40	1.086921
C15	H43	1.083246
C15	C18	1.381982
C16	H44	1.081744
C16	C19	1.391716
C17	C21	1.492790
C17	C19	1.387753
C17	C18	1.394154
C18	H45	1.084038
C19	H46	1.083857
C20	C23	1.455914
C21	H47	1.091956
C21	H48	1.088468
C22	C24	1.422228
C22	C23	1.354714
C24	H49	1.082153

Solvation input


CPCM Dielectric	-0.02191869Eh
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	-1782.30989716	Eh
Nuclear Repulsion	2462.15967601	Eh
Electronic Energy	-4244.46957317	Eh
One Electron Energy	-7335.72937228	Eh
Two Electron Energy	3091.25979910	Eh
Potential Energy	-3559.02620953	Eh
Kinetic Energy	1776.71631237	Eh
Virial Ratio	2.00314827
Dispersion correction	-0.026948418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.01924	-16.02863	0.99061
y	40.14849	-39.47430	0.67419
z	-13.97422	12.49799	-1.47624
μ [Debye]			4.83284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30989716	Eh
Final Single Point Energy	-1782.33684558
CPCM Dielectric	-0.02191869	Eh
Nuclear Repulsion	2462.15967601	Eh
Dispersion correction	-0.026948418	Eh

Report data

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