Pyridaben_CONF95_octanol

Title:	Pyridaben_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346006
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_CONF95_octanol
Cl	-2.073031	-2.315740	2.677176
S	0.097918	-2.755345	0.485409
O	-3.901295	-0.143237	2.069803
N	-2.947659	0.516396	0.090471
N	-2.042952	0.346030	-0.852936
C	4.781834	2.107231	-1.000273
C	-3.915250	1.647230	-0.136187
C	3.837391	0.911577	-0.938750
C	5.887081	1.824437	-2.025460
C	3.997982	3.352844	-1.431926
C	5.438938	2.396588	0.348300
C	-5.327215	1.085434	-0.296280
C	-3.543072	2.378938	-1.422852
C	-3.822768	2.644235	1.018578
C	3.615896	0.176290	0.223609
C	3.149202	0.508698	-2.084699
C	2.079377	-1.308327	-0.903388
C	2.754272	-0.912919	0.243772
C	2.287907	-0.575839	-2.068613
C	-3.040117	-0.285586	1.214870
C	1.198704	-2.526299	-0.939142
C	-1.077888	-1.482877	0.330907
C	-2.022578	-1.310656	1.293168
C	-1.156081	-0.584228	-0.770084
H	6.574609	2.671239	-2.085695
H	6.470202	0.942999	-1.751280
H	5.486987	1.658957	-3.027049
H	4.660202	4.220147	-1.483755
H	3.542831	3.232788	-2.416295
H	3.200985	3.586324	-0.723321
H	6.104452	3.256918	0.256547
H	4.706617	2.636024	1.121799
H	6.042189	1.558543	0.702789
H	-6.005996	1.899176	-0.555315
H	-5.708164	0.615852	0.606853
H	-5.364165	0.356319	-1.107580
H	-2.544190	2.812615	-1.386973
H	-4.253235	3.196800	-1.548588
H	-3.611688	1.744776	-2.305564
H	-2.794972	2.983987	1.158469
H	-4.186830	2.246337	1.961678
H	-4.426901	3.519654	0.776600
H	4.118372	0.441084	1.144056
H	3.279722	1.046655	-3.015904
H	2.613849	-1.452303	1.173032
H	1.772598	-0.858459	-2.979773
H	0.628850	-2.582295	-1.867553
H	1.807526	-3.434211	-0.907909
H	-0.471573	-0.639685	-1.602679

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	1.711204
S2	C21	1.814811
S2	C22	1.739415
O3	C20	1.221802
N4	N5	1.318156
N4	C20	1.384195
N4	C7	1.505454
N5	C24	1.287938
C6	C10	1.533721
C6	C11	1.527797
C6	C9	1.533803
C6	C8	1.524909
C7	C12	1.528035
C7	C14	1.528416
C7	C13	1.526244
C8	C16	1.396107
C8	C15	1.393121
C9	H27	1.091164
C9	H25	1.092427
C9	H26	1.091851
C10	H30	1.091713
C10	H28	1.092445
C10	H29	1.091127
C11	H33	1.091739
C11	H31	1.091556
C11	H32	1.091753
C12	H35	1.086866
C12	H34	1.090880
C12	H36	1.091413
C13	H39	1.089059
C13	H37	1.089554
C13	H38	1.090431
C14	H40	1.091497
C14	H42	1.090820
C14	H41	1.086417
C15	C18	1.388949
C15	H43	1.081582
C16	H44	1.083317
C16	C19	1.385030
C17	C21	1.503436
C17	C18	1.388455
C17	C19	1.392039
C18	H45	1.083595
C19	H46	1.084265
C20	C23	1.446473
C21	H48	1.093592
C21	H47	1.090787
C22	C23	1.359428
C22	C24	1.423329
C24	H49	1.079278

Solvation input


CPCM Dielectric	-0.02571446Eh
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	-1782.31332981	Eh
Nuclear Repulsion	2373.36984990	Eh
Electronic Energy	-4155.68317971	Eh
One Electron Energy	-7157.90926768	Eh
Two Electron Energy	3002.22608797	Eh
Potential Energy	-3559.02906712	Eh
Kinetic Energy	1776.71573731	Eh
Virial Ratio	2.00315053
Dispersion correction	-0.024515532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.95091	-21.07734	1.87357
y	36.89039	-36.27881	0.61158
z	-22.25588	19.84006	-2.41583
μ [Debye]			7.92474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31332981	Eh
Final Single Point Energy	-1782.33784534
CPCM Dielectric	-0.02571446	Eh
Nuclear Repulsion	2373.3698499	Eh
Dispersion correction	-0.024515532	Eh

Report data

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