Pyridaben_CONF34_octanol

Title:	Pyridaben_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346037
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_CONF34_octanol
Cl	-1.286467	-2.545842	2.144736
S	-0.310906	-3.289952	-0.904365
O	-2.401378	0.114460	2.289963
N	-2.268885	0.637951	0.062520
N	-1.903778	0.328764	-1.169252
C	3.271565	2.385203	-0.729179
C	-2.874390	2.005841	0.232622
C	2.800647	0.941809	-0.584647
C	2.086988	3.325226	-0.469749
C	4.377923	2.666592	0.294916
C	3.824509	2.679095	-2.122901
C	-1.943628	2.867213	1.085588
C	-4.267727	1.889007	0.852912
C	-3.021497	2.667477	-1.134889
C	2.839721	0.020441	-1.630582
C	2.293328	0.496516	0.637008
C	1.877348	-1.712411	-0.248279
C	2.383259	-1.280290	-1.468339
C	1.840302	-0.802179	0.804141
C	-2.085403	-0.191644	1.152366
C	1.324893	-3.090117	-0.079718
C	-1.091248	-1.787706	-0.429685
C	-1.484104	-1.478994	0.828492
C	-1.344273	-0.803185	-1.422682
H	2.397641	4.367821	-0.569503
H	1.278848	3.150398	-1.183060
H	1.679378	3.202172	0.534747
H	5.238893	2.013581	0.138625
H	4.724400	3.698790	0.206409
H	4.036244	2.525712	1.321181
H	4.152911	3.718694	-2.175657
H	4.687568	2.055764	-2.364662
H	3.075874	2.537619	-2.904757
H	-1.846248	2.509642	2.107575
H	-2.340581	3.882459	1.128410
H	-0.948017	2.921845	0.640721
H	-4.253903	1.555624	1.886488
H	-4.896731	1.209068	0.275782
H	-4.741296	2.871513	0.831439
H	-3.672687	2.106792	-1.804403
H	-2.067093	2.826776	-1.634217
H	-3.476789	3.645113	-0.974578
H	3.227101	0.306315	-2.599043
H	2.240961	1.171226	1.482894
H	2.418630	-1.963323	-2.309392
H	1.454803	-1.108943	1.769316
H	1.946582	-3.841016	-0.570871
H	1.239237	-3.366020	0.970235
H	-1.063873	-0.979091	-2.453075

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	1.705791
S2	C22	1.758123
S2	C21	1.842774
O3	C20	1.219699
N4	N5	1.321424
N4	C20	1.381904
N4	C7	1.505554
N5	C24	1.287859
C6	C11	1.527933
C6	C9	1.534330
C6	C10	1.533616
C6	C8	1.525136
C7	C14	1.526266
C7	C13	1.529640
C7	C12	1.528342
C8	C15	1.394427
C8	C16	1.395743
C9	H26	1.092002
C9	H25	1.092456
C9	H27	1.091009
C10	H28	1.091842
C10	H30	1.090785
C10	H29	1.092388
C11	H31	1.091511
C11	H32	1.091724
C11	H33	1.091682
C12	H36	1.091848
C12	H35	1.090931
C12	H34	1.087105
C13	H37	1.086101
C13	H39	1.090893
C13	H38	1.091349
C14	H41	1.088849
C14	H42	1.090304
C14	H40	1.089342
C15	H43	1.081529
C15	C18	1.388014
C16	C19	1.385559
C16	H44	1.083282
C17	C19	1.391935
C17	C21	1.493885
C17	C18	1.389684
C18	H45	1.084046
C19	H46	1.083640
C20	C23	1.457301
C21	H47	1.091594
C21	H48	1.088972
C22	C24	1.421037
C22	C23	1.353753
C24	H49	1.082255

Solvation input


CPCM Dielectric	-0.02156223Eh
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	-1782.30865093	Eh
Nuclear Repulsion	2514.87439665	Eh
Electronic Energy	-4297.18304758	Eh
One Electron Energy	-7441.16772131	Eh
Two Electron Energy	3143.98467373	Eh
Potential Energy	-3559.02997685	Eh
Kinetic Energy	1776.72132592	Eh
Virial Ratio	2.00314474
Dispersion correction	-0.029127271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.75887	-14.76550	0.99336
y	42.56665	-41.78427	0.78238
z	-10.96537	9.53974	-1.42563
μ [Debye]			4.84364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30865093	Eh
Final Single Point Energy	-1782.33777821
CPCM Dielectric	-0.02156223	Eh
Nuclear Repulsion	2514.87439665	Eh
Dispersion correction	-0.029127271	Eh

Report data

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