Pyridaben_CONF114_octanol

Title:	Pyridaben_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346089
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_CONF114_octanol
Cl	-2.256990	-2.041402	-2.304971
S	-0.058959	-3.080498	-0.304361
O	-3.645372	0.315877	-1.339476
N	-2.518943	0.551367	0.645169
N	-1.616267	0.118809	1.503760
C	4.248877	2.230366	-0.253500
C	-3.288005	1.769877	1.070261
C	3.519151	0.920401	0.020663
C	5.425610	1.972477	-1.202796
C	3.275093	3.218263	-0.907673
C	4.797038	2.864922	1.023676
C	-2.745065	2.272600	2.404836
C	-4.759398	1.400482	1.258821
C	-3.107540	2.886629	0.040607
C	3.023253	0.162023	-1.044529
C	3.298463	0.429086	1.303194
C	2.134992	-1.512001	0.448864
C	2.348097	-1.027807	-0.839837
C	2.614906	-0.763123	1.513898
C	-2.792724	-0.076724	-0.558678
C	1.432264	-2.813698	0.707054
C	-1.018111	-1.668355	0.046875
C	-1.969213	-1.238536	-0.821207
C	-0.899266	-0.920386	1.251532
H	6.131263	1.256528	-0.776914
H	5.101777	1.583722	-2.169214
H	5.969602	2.900038	-1.393582
H	3.776183	4.165093	-1.121366
H	2.878100	2.838463	-1.850637
H	2.427329	3.432070	-0.253810
H	5.327356	3.786889	0.778790
H	4.007012	3.126898	1.730057
H	5.504746	2.210619	1.536706
H	-3.320559	3.157278	2.678307
H	-1.697250	2.566157	2.347130
H	-2.854369	1.546729	3.208958
H	-5.300896	2.272202	1.627464
H	-4.868124	0.606622	1.999859
H	-5.241154	1.081140	0.338484
H	-2.049737	3.095715	-0.125962
H	-3.565815	3.797148	0.427511
H	-3.571025	2.669076	-0.917076
H	3.160484	0.504514	-2.063025
H	3.650590	0.972417	2.169467
H	1.976685	-1.579036	-1.695592
H	2.455532	-1.108535	2.529103
H	2.062849	-3.661601	0.426565
H	1.203681	-2.940724	1.765304
H	-0.205848	-1.201621	2.030102

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	1.711422
S2	C21	1.821507
S2	C22	1.742839
O3	C20	1.220979
N4	N5	1.318753
N4	C20	1.385172
N4	C7	1.502307
N5	C24	1.287492
C6	C11	1.527848
C6	C9	1.533744
C6	C10	1.533668
C6	C8	1.524360
C7	C13	1.528727
C7	C14	1.529670
C7	C12	1.525977
C8	C15	1.398458
C8	C16	1.391035
C9	H26	1.090854
C9	H27	1.092106
C9	H25	1.091744
C10	H30	1.091766
C10	H28	1.092357
C10	H29	1.091344
C11	H31	1.091435
C11	H33	1.091862
C11	H32	1.091671
C12	H36	1.088783
C12	H35	1.089689
C12	H34	1.090245
C13	H39	1.086779
C13	H37	1.090419
C13	H38	1.091408
C14	H40	1.091059
C14	H41	1.090301
C14	H42	1.085958
C15	H43	1.083267
C15	C18	1.383268
C16	C19	1.390327
C16	H44	1.081495
C17	C21	1.501634
C17	C19	1.387600
C17	C18	1.393057
C18	H45	1.083567
C19	H46	1.084136
C20	C23	1.448067
C21	H47	1.093275
C21	H48	1.090082
C22	C23	1.357537
C22	C24	1.422948
C24	H49	1.079858

Solvation input


CPCM Dielectric	-0.02540064Eh
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	-1782.31235486	Eh
Nuclear Repulsion	2425.42584942	Eh
Electronic Energy	-4207.73820427	Eh
One Electron Energy	-7262.19509028	Eh
Two Electron Energy	3054.45688601	Eh
Potential Energy	-3559.04286712	Eh
Kinetic Energy	1776.73051227	Eh
Virial Ratio	2.00314164
Dispersion correction	-0.025482428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.78928	-21.74737	2.04190
y	37.49765	-37.19664	0.30100
z	15.73789	-13.72292	2.01497
μ [Debye]			7.33170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31235486	Eh
Final Single Point Energy	-1782.33783728
CPCM Dielectric	-0.02540064	Eh
Nuclear Repulsion	2425.42584942	Eh
Dispersion correction	-0.025482428	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License