Pyridaben_CONF92_octanol

Title:	Pyridaben_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346009
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_CONF92_octanol
Cl	-2.124491	-2.356456	2.641106
S	0.090409	-2.781892	0.498587
O	-3.888335	-0.126370	2.055760
N	-2.896675	0.545609	0.098494
N	-1.972957	0.380696	-0.827625
C	4.709292	2.115716	-1.002507
C	-3.854519	1.681251	-0.135834
C	3.805135	0.890070	-0.939047
C	5.817485	1.875428	-2.035239
C	3.877748	3.333475	-1.425108
C	5.363931	2.424187	0.342960
C	-5.267198	1.124989	-0.314377
C	-3.464474	2.415695	-1.415774
C	-3.774477	2.674725	1.023075
C	3.602128	0.152526	0.225166
C	3.128918	0.466953	-2.084666
C	2.087940	-1.359960	-0.894286
C	2.759994	-0.951875	0.249953
C	2.287741	-0.632542	-2.064145
C	-3.018728	-0.271398	1.210089
C	1.205459	-2.576034	-0.920492
C	-1.061178	-1.486615	0.338437
C	-2.023599	-1.318077	1.283656
C	-1.100233	-0.563036	-0.744010
H	6.475938	2.744858	-2.094904
H	6.430870	1.012731	-1.768332
H	5.417476	1.701795	-3.035396
H	3.417617	3.197038	-2.404902
H	3.079347	3.536138	-0.708693
H	4.507461	4.224137	-1.482241
H	5.998819	3.307004	0.248656
H	4.628512	2.637029	1.121136
H	5.997543	1.606405	0.691498
H	-5.938782	1.939926	-0.586501
H	-5.662277	0.661049	0.585420
H	-5.294955	0.391785	-1.122289
H	-4.173196	3.233195	-1.551169
H	-3.518909	1.782467	-2.300287
H	-2.466393	2.849814	-1.364474
H	-2.751668	3.028903	1.162939
H	-4.131025	2.266534	1.964519
H	-4.392236	3.541918	0.786333
H	4.101024	0.429877	1.143895
H	3.249945	1.003359	-3.017880
H	2.628050	-1.490461	1.180910
H	1.776740	-0.927672	-2.973744
H	0.639667	-2.638830	-1.850766
H	1.808692	-3.486744	-0.872153
H	-0.397238	-0.609429	-1.561539

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	1.712040
S2	C21	1.816452
S2	C22	1.740558
O3	C20	1.221642
N4	N5	1.318388
N4	C20	1.384934
N4	C7	1.504014
N5	C24	1.288126
C6	C10	1.533947
C6	C11	1.527740
C6	C9	1.533742
C6	C8	1.524380
C7	C12	1.528714
C7	C14	1.528551
C7	C13	1.526365
C8	C16	1.395973
C8	C15	1.393045
C9	H27	1.091086
C9	H25	1.092259
C9	H26	1.091662
C10	H29	1.091681
C10	H30	1.092283
C10	H28	1.091023
C11	H33	1.091655
C11	H31	1.091486
C11	H32	1.091650
C12	H35	1.086721
C12	H34	1.090504
C12	H36	1.091366
C13	H38	1.089176
C13	H39	1.089613
C13	H37	1.090378
C14	H40	1.091395
C14	H42	1.090732
C14	H41	1.086307
C15	C18	1.389066
C15	H43	1.081612
C16	H44	1.083175
C16	C19	1.384518
C17	C21	1.502763
C17	C18	1.388335
C17	C19	1.391987
C18	H45	1.083589
C19	H46	1.084248
C20	C23	1.446109
C21	H48	1.093444
C21	H47	1.090630
C22	C23	1.359448
C22	C24	1.423452
C24	H49	1.079216

Solvation input


CPCM Dielectric	-0.02554185Eh
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	-1782.31327137	Eh
Nuclear Repulsion	2377.70240013	Eh
Electronic Energy	-4160.01567151	Eh
One Electron Energy	-7166.56446589	Eh
Two Electron Energy	3006.54879438	Eh
Potential Energy	-3559.03096960	Eh
Kinetic Energy	1776.71769823	Eh
Virial Ratio	2.00314939
Dispersion correction	-0.024593462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.87638	-20.98691	1.88947
y	37.30005	-36.68533	0.61471
z	-22.15458	19.76145	-2.39313
μ [Debye]			7.90620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31327137	Eh
Final Single Point Energy	-1782.33786483
CPCM Dielectric	-0.02554185	Eh
Nuclear Repulsion	2377.70240013	Eh
Dispersion correction	-0.024593462	Eh

Report data

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