Pyridaben_CONF98_octanol

Title:	Pyridaben_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346005
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_CONF98_octanol
Cl	-1.934850	-2.451930	2.491495
S	0.015134	-3.027973	0.112499
O	-3.528335	-0.056711	2.113831
N	-2.685404	0.558975	0.070650
N	-1.892331	0.319771	-0.955587
C	4.319093	2.256998	-0.651821
C	-3.539008	1.791554	-0.042687
C	3.533798	0.954769	-0.761248
C	5.537664	2.198753	-1.580471
C	3.414086	3.422477	-1.072617
C	4.811596	2.519558	0.770475
C	-3.236701	2.739062	1.118973
C	-5.012605	1.387416	-0.081135
C	-3.206469	2.520048	-1.342234
C	3.006622	0.562461	-1.992978
C	3.291058	0.119004	0.326453
C	2.013118	-1.417836	-1.029323
C	2.261489	-0.597009	-2.125738
C	2.545160	-1.045395	0.197702
C	-2.772600	-0.267830	1.177933
C	1.210188	-2.674692	-1.212240
C	-1.035446	-1.638672	0.098289
C	-1.878205	-1.405338	1.137987
C	-1.110028	-0.702821	-0.972155
H	5.253358	2.070546	-2.626054
H	6.112755	3.124720	-1.510335
H	6.202353	1.375065	-1.313207
H	3.953872	4.369567	-1.004175
H	3.064783	3.321266	-2.101241
H	2.535098	3.494424	-0.429055
H	3.988951	2.601930	1.483369
H	5.488267	1.739332	1.124322
H	5.360777	3.462292	0.801362
H	-3.786530	3.668598	0.965993
H	-2.174474	2.987515	1.152212
H	-3.528123	2.341965	2.087160
H	-5.357104	0.938181	0.846607
H	-5.202237	0.686896	-0.896187
H	-5.619925	2.275055	-0.262008
H	-2.169364	2.851790	-1.383767
H	-3.838471	3.407416	-1.389395
H	-3.411126	1.921641	-2.228840
H	3.164967	1.174104	-2.872933
H	3.678366	0.366211	1.305569
H	1.858118	-0.861399	-3.096760
H	2.371175	-1.656990	1.075051
H	0.714186	-2.691262	-2.183259
H	1.855824	-3.556788	-1.184692
H	-0.519080	-0.813474	-1.868520

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	1.711884
S2	C21	1.818762
S2	C22	1.741860
O3	C20	1.221316
N4	N5	1.318843
N4	C20	1.384661
N4	C7	1.503574
N5	C24	1.287621
C6	C11	1.527882
C6	C10	1.534421
C6	C9	1.533199
C6	C8	1.524619
C7	C13	1.528494
C7	C12	1.529253
C7	C14	1.526469
C8	C16	1.393025
C8	C15	1.396058
C9	H25	1.091105
C9	H26	1.092275
C9	H27	1.091652
C10	H28	1.092260
C10	H29	1.091020
C10	H30	1.091773
C11	H32	1.091716
C11	H33	1.091467
C11	H31	1.091672
C12	H36	1.086278
C12	H35	1.091403
C12	H34	1.090758
C13	H37	1.086829
C13	H39	1.090622
C13	H38	1.091329
C14	H42	1.089057
C14	H40	1.089663
C14	H41	1.090446
C15	H43	1.083283
C15	C18	1.384637
C16	H44	1.081567
C16	C19	1.388800
C17	C21	1.502612
C17	C19	1.388298
C17	C18	1.391967
C18	H45	1.084202
C19	H46	1.083541
C20	C23	1.447571
C21	H48	1.093480
C21	H47	1.090491
C22	C23	1.358550
C22	C24	1.423808
C24	H49	1.079321

Solvation input


CPCM Dielectric	-0.02538090Eh
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	-1782.31263991	Eh
Nuclear Repulsion	2409.27576461	Eh
Electronic Energy	-4191.58840452	Eh
One Electron Energy	-7229.81098099	Eh
Two Electron Energy	3038.22257647	Eh
Potential Energy	-3559.03195352	Eh
Kinetic Energy	1776.71931361	Eh
Virial Ratio	2.00314812
Dispersion correction	-0.025144300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.19058	-19.46607	1.72451
y	39.89232	-39.23409	0.65823
z	-17.94354	15.55573	-2.38782
μ [Debye]			7.67138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31263991	Eh
Final Single Point Energy	-1782.33778421
CPCM Dielectric	-0.0253809	Eh
Nuclear Repulsion	2409.27576461	Eh
Dispersion correction	-0.025144300	Eh

Report data

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