Pyridaben_CONF71_octanol

Title:	Pyridaben_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346018
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_CONF71_octanol
Cl	0.204115	-0.189693	-2.263725
S	-0.339551	-3.198358	-1.089186
O	-1.499038	1.768526	-1.021944
N	-2.770414	0.341966	0.240685
N	-3.027304	-0.875787	0.691779
C	3.649735	1.851105	0.516036
C	-3.640350	1.435535	0.802533
C	2.966730	0.487809	0.521628
C	4.044344	2.239361	1.945404
C	4.909053	1.864185	-0.348771
C	2.669205	2.892360	-0.041010
C	-2.785544	2.371707	1.655865
C	-4.716001	0.820157	1.693960
C	-4.341605	2.177485	-0.336026
C	1.814761	0.290777	1.285238
C	3.423396	-0.592241	-0.232338
C	1.580458	-1.977242	0.488073
C	1.136180	-0.916744	1.273583
C	2.740347	-1.799263	-0.254701
C	-1.762360	0.635203	-0.654815
C	0.776611	-3.229459	0.380654
C	-1.269130	-1.769931	-0.652060
C	-1.015656	-0.527782	-1.126206
C	-2.330220	-1.879627	0.287364
H	3.181321	2.296840	2.610297
H	4.746315	1.521065	2.373975
H	4.526708	3.219459	1.954316
H	5.369822	2.853065	-0.313884
H	5.655891	1.147387	-0.001544
H	4.693799	1.645627	-1.396610
H	3.138678	3.878138	-0.077730
H	2.352004	2.638564	-1.054452
H	1.771521	2.980573	0.573052
H	-3.431812	3.115610	2.124033
H	-2.032581	2.906594	1.082339
H	-2.285297	1.820185	2.454155
H	-5.334640	1.636976	2.067291
H	-4.306265	0.297470	2.556754
H	-5.367924	0.133969	1.153710
H	-4.881540	1.481186	-0.980140
H	-3.666554	2.765087	-0.951618
H	-5.074601	2.862720	0.091608
H	1.423686	1.095076	1.896880
H	4.318962	-0.503070	-0.832153
H	0.243092	-1.031464	1.877643
H	3.111703	-2.607640	-0.874559
H	1.400485	-4.110004	0.219249
H	0.172668	-3.407599	1.270511
H	-2.597039	-2.844313	0.699088

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	1.701792
S2	C22	1.759432
S2	C21	1.845864
O3	C20	1.220059
N4	C20	1.379884
N4	N5	1.323783
N4	C7	1.506106
N5	C24	1.287312
C6	C11	1.534911
C6	C9	1.532825
C6	C10	1.527725
C6	C8	1.524829
C7	C13	1.526551
C7	C12	1.528165
C7	C14	1.529237
C8	C15	1.396050
C8	C16	1.394101
C9	H26	1.091964
C9	H27	1.092404
C9	H25	1.090961
C10	H30	1.091819
C10	H28	1.091517
C10	H29	1.091848
C11	H33	1.091188
C11	H31	1.092480
C11	H32	1.091830
C12	H35	1.087193
C12	H36	1.091646
C12	H34	1.090979
C13	H37	1.090543
C13	H38	1.088806
C13	H39	1.089829
C14	H41	1.086243
C14	H42	1.090734
C14	H40	1.091442
C15	H43	1.083486
C15	C18	1.385177
C16	H44	1.081558
C16	C19	1.387068
C17	C21	1.491897
C17	C18	1.392503
C17	C19	1.388788
C18	H45	1.084276
C19	H46	1.084252
C20	C23	1.460243
C21	H47	1.091160
C21	H48	1.090104
C22	C24	1.421430
C22	C23	1.353513
C24	H49	1.082279

Solvation input


CPCM Dielectric	-0.02432951Eh
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	-1782.30784577	Eh
Nuclear Repulsion	2525.54606027	Eh
Electronic Energy	-4307.85390604	Eh
One Electron Energy	-7463.05922665	Eh
Two Electron Energy	3155.20532061	Eh
Potential Energy	-3559.03537485	Eh
Kinetic Energy	1776.72752908	Eh
Virial Ratio	2.00314078
Dispersion correction	-0.029429399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.81597	-7.13045	-0.31447
y	25.16841	-26.01716	-0.84875
z	21.24048	-19.69738	1.54310
μ [Debye]			4.54721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30784577	Eh
Final Single Point Energy	-1782.33727517
CPCM Dielectric	-0.02432951	Eh
Nuclear Repulsion	2525.54606027	Eh
Dispersion correction	-0.029429399	Eh

Report data

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