Pyridaben_CONF112_octanol

Title:	Pyridaben_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346091
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_CONF112_octanol
Cl	-1.915548	-2.412827	2.680853
S	0.145441	-2.732133	0.358444
O	-3.818134	-0.266022	2.240950
N	-2.957769	0.509189	0.259996
N	-2.101418	0.389290	-0.734597
C	4.789314	2.138058	-1.108097
C	-3.952846	1.628918	0.126199
C	3.812686	0.967535	-1.128230
C	6.215194	1.601739	-0.928602
C	4.742333	2.954099	-2.399076
C	4.445144	3.066471	0.062861
C	-5.354013	1.043407	-0.045483
C	-3.618286	2.453920	-1.113523
C	-3.865680	2.551765	1.342754
C	2.983897	0.690044	-2.209915
C	3.726784	0.111785	-0.025002
C	2.040176	-1.239925	-1.097376
C	2.112719	-0.393927	-2.194691
C	2.861389	-0.967062	-0.005746
C	-2.988888	-0.347641	1.347676
C	1.144595	-2.445500	-1.132959
C	-1.054722	-1.472647	0.320744
C	-1.949649	-1.353228	1.337122
C	-1.201402	-0.531576	-0.737089
H	6.933848	2.424376	-0.914086
H	6.333077	1.051136	0.006137
H	6.494398	0.932354	-1.744922
H	5.458913	3.775404	-2.341103
H	5.005339	2.358021	-3.275333
H	3.759003	3.395014	-2.574506
H	3.433255	3.465954	-0.030453
H	4.513147	2.557839	1.025894
H	5.134226	3.913650	0.093710
H	-5.400044	0.395352	-0.922546
H	-6.064344	1.857175	-0.199081
H	-5.689423	0.476354	0.819771
H	-3.683932	1.880632	-2.037021
H	-2.628217	2.907176	-1.060307
H	-4.347709	3.262534	-1.174588
H	-4.481987	3.433126	1.157904
H	-2.841363	2.895436	1.500890
H	-4.221311	2.091702	2.260695
H	2.998317	1.316710	-3.091282
H	4.350898	0.284289	0.843606
H	1.485268	-0.579140	-3.059488
H	2.828500	-1.602303	0.871654
H	0.506207	-2.448887	-2.017244
H	1.740395	-3.360406	-1.191146
H	-0.562201	-0.542114	-1.606705

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	1.711586
S2	C21	1.817897
S2	C22	1.740149
O3	C20	1.221576
N4	C7	1.503952
N4	N5	1.317926
N4	C20	1.384982
N5	C24	1.287645
C6	C9	1.533946
C6	C10	1.527991
C6	C11	1.533475
C6	C8	1.524576
C7	C12	1.528256
C7	C14	1.529461
C7	C13	1.526260
C8	C15	1.390660
C8	C16	1.398856
C9	H25	1.092431
C9	H26	1.091236
C9	H27	1.091975
C10	H30	1.091842
C10	H28	1.091508
C10	H29	1.091928
C11	H32	1.091221
C11	H31	1.091885
C11	H33	1.092473
C12	H35	1.091046
C12	H34	1.091482
C12	H36	1.087526
C13	H37	1.088952
C13	H38	1.090188
C13	H39	1.090708
C14	H41	1.091944
C14	H40	1.091238
C14	H42	1.086622
C15	H43	1.081539
C15	C18	1.390747
C16	H44	1.083400
C16	C19	1.383181
C17	C21	1.502246
C17	C19	1.393019
C17	C18	1.387471
C18	H45	1.084377
C19	H46	1.083717
C20	C23	1.446145
C21	H48	1.093351
C21	H47	1.090647
C22	C24	1.423426
C22	C23	1.359478
C24	H49	1.079315

Solvation input


CPCM Dielectric	-0.02576507Eh
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	-1782.31327720	Eh
Nuclear Repulsion	2370.43689944	Eh
Electronic Energy	-4152.75017664	Eh
One Electron Energy	-7152.03511781	Eh
Two Electron Energy	2999.28494117	Eh
Potential Energy	-3559.02137494	Eh
Kinetic Energy	1776.70809774	Eh
Virial Ratio	2.00315481
Dispersion correction	-0.024460845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.94119	-20.17716	1.76402
y	37.39433	-36.66813	0.72620
z	-21.19103	18.76197	-2.42906
μ [Debye]			7.85062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.3132772	Eh
Final Single Point Energy	-1782.33773804
CPCM Dielectric	-0.02576507	Eh
Nuclear Repulsion	2370.43689944	Eh
Dispersion correction	-0.024460845	Eh

Report data

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