Pyridaben_CONF13_octanol

Title:	Pyridaben_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346076
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_CONF13_octanol
Cl	-1.151028	-2.411734	2.420684
S	-0.315225	-3.437685	-0.584387
O	-2.168359	0.289022	2.383210
N	-2.070479	0.636598	0.119294
N	-1.805137	0.197188	-1.099308
C	2.845441	2.404164	-1.095310
C	-2.519887	2.070088	0.202466
C	2.510194	0.957831	-0.749559
C	2.809928	3.314118	0.131525
C	4.250418	2.478592	-1.705532
C	1.821645	2.924857	-2.111654
C	-3.908486	2.150270	0.836847
C	-2.605038	2.654934	-1.204712
C	-1.484667	2.873112	0.990783
C	2.161962	0.550276	0.533691
C	2.529883	-0.023636	-1.747353
C	1.837099	-1.734188	-0.191264
C	1.831123	-0.771743	0.808442
C	2.198596	-1.339280	-1.478406
C	-1.911193	-0.121003	1.263099
C	1.374978	-3.124915	0.094862
C	-1.073535	-1.893369	-0.217396
C	-1.390046	-1.461911	1.025019
C	-1.338038	-0.988614	-1.280207
H	3.530121	3.008128	0.892897
H	3.060293	4.335609	-0.159985
H	1.822017	3.344925	0.595233
H	5.007453	2.120840	-1.004958
H	4.337090	1.888114	-2.618547
H	4.498040	3.510978	-1.962021
H	2.039793	3.961817	-2.377135
H	1.825750	2.343515	-3.034909
H	0.808022	2.893515	-1.705244
H	-4.254365	3.183674	0.793335
H	-3.922771	1.844123	1.879072
H	-4.625555	1.539868	0.285420
H	-3.323229	2.132676	-1.836088
H	-1.642717	2.665364	-1.715689
H	-2.938484	3.688778	-1.108860
H	-1.751527	3.929889	0.953471
H	-0.492714	2.767757	0.546494
H	-1.424112	2.586997	2.037798
H	2.134677	1.259438	1.349628
H	2.800888	0.241391	-2.762446
H	1.560845	-1.047437	1.821011
H	2.206249	-2.065922	-2.282922
H	1.991489	-3.876096	-0.400943
H	1.378301	-3.340247	1.161881
H	-1.134072	-1.272819	-2.303779

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	1.705044
S2	C21	1.848240
S2	C22	1.759156
O3	C20	1.220206
N4	C7	1.504586
N4	N5	1.322300
N4	C20	1.381167
N5	C24	1.287258
C6	C9	1.527875
C6	C10	1.533581
C6	C11	1.533700
C6	C8	1.524406
C7	C13	1.526252
C7	C12	1.528750
C7	C14	1.529043
C8	C16	1.399735
C8	C15	1.390718
C9	H26	1.091377
C9	H27	1.091761
C9	H25	1.091785
C10	H29	1.090767
C10	H30	1.092211
C10	H28	1.091738
C11	H31	1.092408
C11	H32	1.091043
C11	H33	1.092512
C12	H34	1.090619
C12	H36	1.091261
C12	H35	1.086353
C13	H38	1.089618
C13	H39	1.090508
C13	H37	1.089581
C14	H41	1.092000
C14	H40	1.090589
C14	H42	1.087092
C15	C18	1.390207
C15	H43	1.081392
C16	H44	1.083557
C16	C19	1.383113
C17	C21	1.493166
C17	C18	1.387713
C17	C19	1.394047
C18	H45	1.083676
C19	H46	1.084119
C20	C23	1.458187
C21	H48	1.088535
C21	H47	1.090954
C22	C24	1.420602
C22	C23	1.352749
C24	H49	1.081700

Solvation input


CPCM Dielectric	-0.02201608Eh
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	-1782.30708488	Eh
Nuclear Repulsion	2554.50835113	Eh
Electronic Energy	-4336.81543601	Eh
One Electron Energy	-7520.35518832	Eh
Two Electron Energy	3183.53975230	Eh
Potential Energy	-3559.03756186	Eh
Kinetic Energy	1776.73047698	Eh
Virial Ratio	2.00313869
Dispersion correction	-0.031225454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.57590	-13.59670	0.97920
y	42.79609	-42.10248	0.69361
z	-15.82048	14.21817	-1.60231
μ [Debye]			5.08826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30708488	Eh
Final Single Point Energy	-1782.33831034
CPCM Dielectric	-0.02201608	Eh
Nuclear Repulsion	2554.50835113	Eh
Dispersion correction	-0.031225454	Eh

Report data

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