Pyridaben_CONF26_octanol

Title:	Pyridaben_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346043
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_CONF26_octanol
Cl	-2.210215	-2.735458	-1.300975
S	0.047153	-3.281144	1.005181
O	-3.208595	-0.029421	-1.211099
N	-2.005999	0.695458	0.600939
N	-1.132747	0.465589	1.566543
C	3.231237	2.409447	-0.363524
C	-2.560382	2.093308	0.551625
C	2.769997	0.956112	-0.383908
C	2.039841	3.299847	0.013908
C	4.351263	2.650305	0.647550
C	3.746234	2.808983	-1.751356
C	-4.074673	2.052996	0.758110
C	-2.180613	2.748082	-0.776638
C	-1.948446	2.920511	1.678617
C	1.783919	0.550857	-1.285538
C	3.277830	-0.012936	0.480241
C	1.818394	-1.709251	-0.432179
C	1.318551	-0.753754	-1.313455
C	2.807191	-1.318655	0.462127
C	-2.401232	-0.251445	-0.324007
C	1.235465	-3.083469	-0.394693
C	-0.847266	-1.777568	0.811549
C	-1.762633	-1.551388	-0.158693
C	-0.576118	-0.689747	1.683893
H	2.339480	4.349964	0.043858
H	1.221482	3.214049	-0.703069
H	1.647794	3.038620	0.999211
H	4.649957	3.699830	0.621904
H	4.041674	2.429260	1.670820
H	5.240332	2.055693	0.428108
H	4.080048	3.849045	-1.747495
H	4.594131	2.191523	-2.054527
H	2.978049	2.718614	-2.520695
H	-4.326908	1.542699	1.689208
H	-4.608500	1.570112	-0.055731
H	-4.446731	3.075418	0.833455
H	-2.655798	2.286193	-1.637673
H	-1.099202	2.726329	-0.924001
H	-2.487515	3.794376	-0.753874
H	-2.372354	3.922992	1.613472
H	-0.866219	3.014784	1.592964
H	-2.182125	2.527281	2.667172
H	1.357301	1.262981	-1.981815
H	4.051153	0.239439	1.192981
H	0.552517	-1.029443	-2.029120
H	3.213388	-2.038387	1.163779
H	0.731772	-3.336457	-1.326702
H	1.990824	-3.847155	-0.203695
H	0.134733	-0.799301	2.491695

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	1.705039
S2	C22	1.760176
S2	C21	1.846837
O3	C20	1.219861
N4	C20	1.381434
N4	N5	1.322044
N4	C7	1.504579
N5	C24	1.287792
C6	C9	1.534500
C6	C11	1.533274
C6	C10	1.527986
C6	C8	1.524907
C7	C12	1.528836
C7	C13	1.528802
C7	C14	1.526054
C8	C15	1.396251
C8	C16	1.394167
C9	H25	1.092441
C9	H27	1.092137
C9	H26	1.091388
C10	H29	1.091690
C10	H28	1.091503
C10	H30	1.091862
C11	H32	1.091833
C11	H31	1.092326
C11	H33	1.090943
C12	H35	1.086501
C12	H36	1.090619
C12	H34	1.091315
C13	H39	1.090614
C13	H38	1.091622
C13	H37	1.086519
C14	H42	1.089255
C14	H41	1.089697
C14	H40	1.090372
C15	C18	1.385408
C15	H43	1.083478
C16	H44	1.081536
C16	C19	1.388067
C17	C18	1.392647
C17	C21	1.493213
C17	C19	1.389269
C18	H45	1.083969
C19	H46	1.084124
C20	C23	1.457734
C21	H47	1.089197
C21	H48	1.090992
C22	C24	1.420514
C22	C23	1.352932
C24	H49	1.081598

Solvation input


CPCM Dielectric	-0.02215708Eh
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	-1782.30778848	Eh
Nuclear Repulsion	2532.82997849	Eh
Electronic Energy	-4315.13776697	Eh
One Electron Energy	-7476.91004039	Eh
Two Electron Energy	3161.77227342	Eh
Potential Energy	-3559.03600966	Eh
Kinetic Energy	1776.72822119	Eh
Virial Ratio	2.00314036
Dispersion correction	-0.030501439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.17121	-18.57873	1.59248
y	44.05143	-43.11222	0.93921
z	2.89647	-2.09171	0.80476
μ [Debye]			5.12520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30778848	Eh
Final Single Point Energy	-1782.33828992
CPCM Dielectric	-0.02215708	Eh
Nuclear Repulsion	2532.82997849	Eh
Dispersion correction	-0.030501439	Eh

Report data

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