Pyridaben_CONF87_octanol

Title:	Pyridaben_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346012
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_CONF87_octanol
Cl	-2.098245	-2.356508	2.642133
S	0.077660	-2.857494	0.477219
O	-3.801413	-0.075920	2.067771
N	-2.817922	0.551696	0.090985
N	-1.918806	0.346905	-0.850656
C	4.557599	2.156306	-0.989216
C	-3.728873	1.727654	-0.126970
C	3.704496	0.894408	-0.932086
C	5.713671	1.942253	-1.973835
C	3.690676	3.327693	-1.467997
C	5.146521	2.519624	0.372544
C	-5.168399	1.236544	-0.279888
C	-3.331283	2.444925	-1.414293
C	-3.580994	2.716653	1.029398
C	3.484586	0.176445	0.241237
C	3.092572	0.417383	-2.092467
C	2.070592	-1.416618	-0.896912
C	2.682751	-0.957602	0.261225
C	2.292034	-0.712126	-2.076983
C	-2.951123	-0.255598	1.208984
C	1.217147	-2.653369	-0.923219
C	-1.043560	-1.535533	0.318176
C	-1.988169	-1.332288	1.274733
C	-1.074748	-0.623384	-0.773987
H	6.339262	2.836074	-2.028128
H	6.350507	1.110790	-1.665036
H	5.360440	1.731377	-2.984477
H	4.281510	4.245222	-1.516220
H	3.277602	3.154137	-2.462822
H	2.855124	3.505909	-0.788255
H	5.749347	3.425035	0.282057
H	4.374189	2.719118	1.117966
H	5.798201	1.735774	0.763515
H	-5.807472	2.084643	-0.528595
H	-5.565571	0.780740	0.622935
H	-5.247021	0.515127	-1.095052
H	-2.314668	2.835493	-1.382932
H	-4.006366	3.292490	-1.535946
H	-3.430622	1.815401	-2.297481
H	-2.541255	3.027612	1.144824
H	-3.931609	2.323758	1.979492
H	-4.167506	3.608928	0.806734
H	3.935790	0.494620	1.171309
H	3.230485	0.936475	-3.033192
H	2.531391	-1.477761	1.199689
H	1.827071	-1.046313	-2.997733
H	0.671305	-2.740442	-1.863522
H	1.836613	-3.551379	-0.848113
H	-0.391390	-0.700641	-1.605672

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	1.711995
S2	C21	1.816955
S2	C22	1.740692
O3	C20	1.221799
N4	N5	1.317967
N4	C20	1.385420
N4	C7	1.503401
N5	C24	1.288322
C6	C11	1.527488
C6	C9	1.533557
C6	C10	1.533928
C6	C8	1.524282
C7	C12	1.528662
C7	C14	1.528782
C7	C13	1.526354
C8	C16	1.395882
C8	C15	1.393025
C9	H27	1.091164
C9	H25	1.092350
C9	H26	1.091901
C10	H28	1.092369
C10	H29	1.091068
C10	H30	1.091768
C11	H31	1.091493
C11	H33	1.091772
C11	H32	1.091764
C12	H35	1.086551
C12	H34	1.090661
C12	H36	1.091383
C13	H39	1.089123
C13	H37	1.089510
C13	H38	1.090368
C14	H40	1.091364
C14	H42	1.090748
C14	H41	1.086267
C15	C18	1.389029
C15	H43	1.081598
C16	H44	1.083254
C16	C19	1.384518
C17	C21	1.502868
C17	C18	1.388062
C17	C19	1.392089
C18	H45	1.083600
C19	H46	1.084275
C20	C23	1.445982
C21	H48	1.093527
C21	H47	1.090731
C22	C23	1.359631
C22	C24	1.423309
C24	H49	1.079188

Solvation input


CPCM Dielectric	-0.02543615Eh
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	-1782.31299040	Eh
Nuclear Repulsion	2388.28138178	Eh
Electronic Energy	-4170.59437218	Eh
One Electron Energy	-7187.73940942	Eh
Two Electron Energy	3017.14503723	Eh
Potential Energy	-3559.03141648	Eh
Kinetic Energy	1776.71842608	Eh
Virial Ratio	2.00314882
Dispersion correction	-0.024771588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.46561	-20.58774	1.87787
y	37.99874	-37.40782	0.59092
z	-21.91314	19.52262	-2.39051
μ [Debye]			7.87143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.3129904	Eh
Final Single Point Energy	-1782.33776199
CPCM Dielectric	-0.02543615	Eh
Nuclear Repulsion	2388.28138178	Eh
Dispersion correction	-0.024771588	Eh

Report data

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