Pyridaben_CONF89_octanol

Title:	Pyridaben_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346010
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_CONF89_octanol
Cl	-2.628699	-2.234943	-1.963344
S	-0.041377	-2.952855	-0.363912
O	-4.059575	0.041217	-0.871345
N	-2.624843	0.508753	0.857381
N	-1.549532	0.210077	1.560223
C	4.459909	2.238421	-0.619786
C	-3.409874	1.696399	1.341196
C	3.676330	0.958043	-0.351601
C	5.886762	2.080430	-0.079891
C	4.542066	2.566424	-2.109873
C	3.776191	3.411408	0.093399
C	-3.502353	2.742832	0.229691
C	-2.688792	2.331765	2.526371
C	-4.792085	1.240123	1.807257
C	3.112912	0.185123	-1.365079
C	3.495276	0.514282	0.959624
C	2.228092	-1.406666	0.221998
C	2.402669	-0.975206	-1.086389
C	2.785161	-0.641258	1.242382
C	-3.044176	-0.218561	-0.244185
C	1.502752	-2.679466	0.556174
C	-1.042938	-1.608339	0.106506
C	-2.168419	-1.314928	-0.595439
C	-0.790113	-0.778154	1.234797
H	6.467098	2.987289	-0.263882
H	5.901575	1.897817	0.995733
H	6.405983	1.251028	-0.564301
H	5.113951	3.484930	-2.253099
H	5.043631	1.782136	-2.680291
H	3.556912	2.727444	-2.552052
H	4.318889	4.340438	-0.095113
H	2.751838	3.549013	-0.258617
H	3.739018	3.271294	1.174880
H	-4.107453	2.423288	-0.613848
H	-2.509933	3.010247	-0.137718
H	-3.956740	3.647094	0.636291
H	-1.694827	2.695986	2.267443
H	-2.597061	1.659597	3.378220
H	-3.281089	3.189715	2.845649
H	-5.327664	2.095076	2.221461
H	-4.708946	0.489826	2.595474
H	-5.401014	0.830465	1.005553
H	3.217887	0.477440	-2.401050
H	3.909680	1.078066	1.786749
H	1.976962	-1.540720	-1.906946
H	2.662368	-0.950280	2.274305
H	2.099988	-3.550615	0.273155
H	1.326310	-2.771010	1.628287
H	0.052163	-0.943992	1.889272

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	1.711563
S2	C21	1.818140
S2	C22	1.741304
O3	C20	1.221413
N4	N5	1.318896
N4	C20	1.385017
N4	C7	1.503614
N5	C24	1.288107
C6	C10	1.527971
C6	C9	1.533740
C6	C11	1.533624
C6	C8	1.524889
C7	C14	1.528368
C7	C12	1.529385
C7	C13	1.525873
C8	C15	1.393550
C8	C16	1.396071
C9	H26	1.091116
C9	H25	1.092262
C9	H27	1.091857
C10	H29	1.091811
C10	H28	1.091430
C10	H30	1.091778
C11	H32	1.091856
C11	H31	1.092316
C11	H33	1.091153
C12	H35	1.091512
C12	H36	1.090633
C12	H34	1.086192
C13	H37	1.089801
C13	H38	1.088977
C13	H39	1.090336
C14	H42	1.086896
C14	H40	1.090575
C14	H41	1.091395
C15	H43	1.081529
C15	C18	1.388696
C16	C19	1.385456
C16	H44	1.083383
C17	C21	1.502602
C17	C19	1.391890
C17	C18	1.388709
C18	H45	1.083673
C19	H46	1.084176
C20	C23	1.446496
C21	H47	1.093477
C21	H48	1.090385
C22	C23	1.358501
C22	C24	1.423435
C24	H49	1.079476

Solvation input


CPCM Dielectric	-0.02565225Eh
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	-1782.31298990	Eh
Nuclear Repulsion	2400.49233351	Eh
Electronic Energy	-4182.80532341	Eh
One Electron Energy	-7212.25330399	Eh
Two Electron Energy	3029.44798058	Eh
Potential Energy	-3559.02879458	Eh
Kinetic Energy	1776.71580468	Eh
Virial Ratio	2.00315030
Dispersion correction	-0.024962602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.58716	-24.18000	2.40716
y	38.01795	-37.52670	0.49125
z	13.41259	-11.63573	1.77685
μ [Debye]			7.70670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.3129899	Eh
Final Single Point Energy	-1782.33795251
CPCM Dielectric	-0.02565225	Eh
Nuclear Repulsion	2400.49233351	Eh
Dispersion correction	-0.024962602	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License