Pyridaben_CONF128_octanol

Title:	Pyridaben_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346078
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_CONF128_octanol
Cl	-1.397825	-2.475789	2.302956
S	-0.230317	-3.344393	-0.638607
O	-2.550270	0.168549	2.254778
N	-2.320478	0.579667	0.010582
N	-1.897567	0.211028	-1.185583
C	3.372693	2.321459	-0.967013
C	-2.949044	1.945551	0.082879
C	2.839704	0.937179	-0.614969
C	4.886136	2.231692	-1.201132
C	2.688765	2.821587	-2.245669
C	3.117155	3.340073	0.142361
C	-4.376571	1.831871	0.620288
C	-3.018968	2.547743	-1.317924
C	-2.079451	2.855832	0.950810
C	2.222121	0.648008	0.597217
C	2.971598	-0.112553	-1.531244
C	1.891396	-1.664711	-0.030621
C	1.756268	-0.631007	0.885446
C	2.504516	-1.383778	-1.250822
C	-2.181831	-0.192054	1.148967
C	1.342154	-3.021711	0.263997
C	-1.087020	-1.848497	-0.296598
C	-1.547821	-1.484041	0.922826
C	-1.310374	-0.923506	-1.352018
H	5.136526	1.552737	-2.017851
H	5.292970	3.212619	-1.456473
H	5.405697	1.880205	-0.307366
H	3.057359	3.815387	-2.510515
H	2.877780	2.167735	-3.098484
H	1.606549	2.892939	-2.115927
H	3.515630	4.312848	-0.151666
H	2.052105	3.473901	0.342903
H	3.604365	3.063486	1.079438
H	-4.863271	2.803678	0.531944
H	-4.424250	1.537147	1.664845
H	-4.958540	1.119392	0.032841
H	-3.629723	1.957162	-2.000914
H	-2.037240	2.690448	-1.767821
H	-3.484208	3.529945	-1.225816
H	-2.491356	3.865826	0.929122
H	-1.061315	2.907232	0.559652
H	-2.033798	2.543114	1.991187
H	2.090936	1.417056	1.346460
H	3.450146	0.061982	-2.487734
H	1.287891	-0.817419	1.845089
H	2.616879	-2.168557	-1.990169
H	2.004198	-3.814908	-0.088377
H	1.186289	-3.172989	1.331223
H	-0.979461	-1.148192	-2.356988

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	1.706113
S2	C22	1.757446
S2	C21	1.841598
O3	C20	1.220082
N4	N5	1.321196
N4	C20	1.382280
N4	C7	1.505311
N5	C24	1.288279
C6	C9	1.534073
C6	C11	1.527608
C6	C10	1.533899
C6	C8	1.524547
C7	C13	1.526360
C7	C14	1.529087
C7	C12	1.529564
C8	C16	1.399605
C8	C15	1.390836
C9	H27	1.091927
C9	H26	1.092214
C9	H25	1.091194
C10	H29	1.091120
C10	H30	1.092298
C10	H28	1.092540
C11	H32	1.091997
C11	H31	1.091570
C11	H33	1.091782
C12	H35	1.086386
C12	H34	1.090454
C12	H36	1.091516
C13	H38	1.089294
C13	H39	1.090712
C13	H37	1.090084
C14	H41	1.091901
C14	H42	1.087318
C14	H40	1.090974
C15	H43	1.081670
C15	C18	1.391393
C16	H44	1.083671
C16	C19	1.383046
C17	C18	1.387798
C17	C21	1.493290
C17	C19	1.394177
C18	H45	1.083993
C19	H46	1.084038
C20	C23	1.456825
C21	H47	1.091619
C21	H48	1.089105
C22	C24	1.421058
C22	C23	1.353573
C24	H49	1.081643

Solvation input


CPCM Dielectric	-0.02180462Eh
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	-1782.30924800	Eh
Nuclear Repulsion	2503.19348727	Eh
Electronic Energy	-4285.50273528	Eh
One Electron Energy	-7417.77271385	Eh
Two Electron Energy	3132.26997857	Eh
Potential Energy	-3559.02235115	Eh
Kinetic Energy	1776.71310314	Eh
Virial Ratio	2.00314972
Dispersion correction	-0.028540372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.63989	-15.56894	1.07095
y	41.77579	-41.06537	0.71042
z	-14.61757	13.13933	-1.47824
μ [Debye]			4.97881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.309248	Eh
Final Single Point Energy	-1782.33778838
CPCM Dielectric	-0.02180462	Eh
Nuclear Repulsion	2503.19348727	Eh
Dispersion correction	-0.028540372	Eh

Report data

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