Pyridaben_CONF141_octanol

Title:	Pyridaben_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346064
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_CONF141_octanol
Cl	-1.840582	-2.356347	-1.935510
S	-0.038106	-3.192508	0.700576
O	-3.158906	0.179165	-1.557496
N	-2.505932	0.561155	0.606730
N	-1.792438	0.222264	1.665669
C	3.881707	2.282318	0.023813
C	-3.291116	1.837921	0.737315
C	3.172283	0.943980	-0.150114
C	3.681815	2.782792	1.459832
C	5.380067	2.095041	-0.245459
C	3.351213	3.348739	-0.933327
C	-2.735821	2.875693	-0.237858
C	-3.141490	2.380581	2.156047
C	-4.775067	1.560570	0.493066
C	2.185642	0.726990	-1.106473
C	3.517882	-0.138527	0.666562
C	1.925610	-1.581191	-0.433309
C	1.573310	-0.514075	-1.247910
C	2.906584	-1.371604	0.534475
C	-2.532191	-0.164786	-0.569095
C	1.254106	-2.906789	-0.574840
C	-1.010111	-1.736672	0.551257
C	-1.752174	-1.394688	-0.528879
C	-1.076284	-0.848124	1.658496
H	4.182483	3.743197	1.601820
H	2.623457	2.923946	1.688391
H	4.091276	2.092010	2.198507
H	5.834435	1.375839	0.437991
H	5.558891	1.743522	-1.263564
H	5.911923	3.041360	-0.123314
H	3.882380	4.287801	-0.767746
H	3.497863	3.075987	-1.980180
H	2.288411	3.547776	-0.781714
H	-2.882599	2.605908	-1.280684
H	-1.669709	3.036118	-0.068399
H	-3.242899	3.826492	-0.069855
H	-3.738181	3.290917	2.220532
H	-2.114202	2.642032	2.405272
H	-3.513821	1.688710	2.911119
H	-5.138560	0.771060	1.153105
H	-5.000285	1.283383	-0.532532
H	-5.341953	2.464061	0.720389
H	1.876890	1.523994	-1.769158
H	4.285294	-0.023940	1.422719
H	0.820660	-0.645405	-2.016893
H	3.199624	-2.184932	1.188522
H	0.826436	-3.042454	-1.566523
H	1.949984	-3.730118	-0.404322
H	-0.509617	-1.050611	2.557414

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	1.706228
S2	C22	1.756858
S2	C21	1.837970
O3	C20	1.219840
N4	N5	1.321088
N4	C20	1.382116
N4	C7	1.504559
N5	C24	1.287889
C6	C9	1.533813
C6	C10	1.533839
C6	C11	1.528003
C6	C8	1.524691
C7	C13	1.526325
C7	C14	1.529278
C7	C12	1.528491
C8	C16	1.399364
C8	C15	1.391103
C9	H26	1.091918
C9	H25	1.092340
C9	H27	1.091091
C10	H29	1.091825
C10	H30	1.092387
C10	H28	1.091240
C11	H32	1.091696
C11	H33	1.091856
C11	H31	1.091509
C12	H34	1.087113
C12	H35	1.091351
C12	H36	1.090583
C13	H38	1.088940
C13	H37	1.090372
C13	H39	1.089702
C14	H41	1.086005
C14	H42	1.090565
C14	H40	1.091377
C15	C18	1.391114
C15	H43	1.081524
C16	H44	1.083432
C16	C19	1.382610
C17	C18	1.387958
C17	C21	1.492702
C17	C19	1.393859
C18	H45	1.084004
C19	H46	1.084044
C20	C23	1.456950
C21	H47	1.088458
C21	H48	1.091418
C22	C23	1.354365
C22	C24	1.421223
C24	H49	1.081742

Solvation input


CPCM Dielectric	-0.02175359Eh
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	-1782.31002746	Eh
Nuclear Repulsion	2463.22582524	Eh
Electronic Energy	-4245.53585269	Eh
One Electron Energy	-7337.84797052	Eh
Two Electron Energy	3092.31211782	Eh
Potential Energy	-3559.03386041	Eh
Kinetic Energy	1776.72383296	Eh
Virial Ratio	2.00314410
Dispersion correction	-0.027005555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.53612	-18.20425	1.33187
y	39.86078	-39.21566	0.64513
z	10.21737	-9.03080	1.18656
μ [Debye]			4.82138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31002746	Eh
Final Single Point Energy	-1782.33703301
CPCM Dielectric	-0.02175359	Eh
Nuclear Repulsion	2463.22582524	Eh
Dispersion correction	-0.027005555	Eh

Report data

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