Pyridaben_CONF4_water

Title:	Pyridaben_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345943
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_CONF4_water
Cl	0.057522	-1.293725	2.331970
S	-0.346860	-3.524716	-0.023347
O	-1.291889	1.170333	1.703944
N	-2.401068	0.464327	-0.174036
N	-2.661710	-0.473958	-1.070808
C	2.998075	2.092246	0.146748
C	-3.021634	1.808219	-0.448463
C	2.501731	0.748368	-0.371547
C	2.368086	3.268968	-0.595846
C	2.622039	2.203977	1.630474
C	4.520355	2.183021	-0.004975
C	-1.913145	2.801011	-0.798895
C	-3.848299	2.272393	0.751607
C	-3.964038	1.698351	-1.643391
C	1.529596	0.630669	-1.360153
C	2.991303	-0.436008	0.189246
C	1.480837	-1.776659	-1.129293
C	1.030728	-0.611896	-1.735756
C	2.488712	-1.671446	-0.173487
C	-1.557141	0.284753	0.901830
C	0.808141	-3.081352	-1.400552
C	-1.193717	-1.983831	0.048268
C	-0.972537	-1.045976	0.998566
C	-2.101565	-1.630438	-0.983746
H	2.749089	4.206189	-0.187009
H	2.604176	3.257517	-1.661531
H	1.281074	3.288120	-0.491743
H	2.939902	3.167368	2.034585
H	1.541824	2.122333	1.769163
H	3.092940	1.423921	2.230614
H	4.883646	3.139631	0.376333
H	5.037652	1.395914	0.545204
H	4.818413	2.108900	-1.052539
H	-2.366145	3.755642	-1.067762
H	-1.339310	2.453258	-1.659319
H	-1.225727	2.984499	0.023720
H	-4.393345	3.172595	0.466718
H	-3.251101	2.517466	1.624179
H	-4.585047	1.519353	1.034049
H	-4.780978	0.998824	-1.469012
H	-3.455912	1.415029	-2.563073
H	-4.403108	2.683741	-1.799643
H	1.127172	1.509708	-1.845126
H	3.760914	-0.395878	0.950702
H	0.258545	-0.665719	-2.494533
H	2.861667	-2.564331	0.314307
H	0.251285	-3.066093	-2.336616
H	1.508702	-3.917000	-1.434790
H	-2.358677	-2.342609	-1.756080

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	1.703046
S2	C22	1.759722
S2	C21	1.851295
O3	C20	1.223927
N4	N5	1.323825
N4	C20	1.379111
N4	C7	1.505476
N5	C24	1.287940
C6	C11	1.532513
C6	C10	1.534708
C6	C9	1.527418
C6	C8	1.523481
C7	C13	1.529379
C7	C14	1.525795
C7	C12	1.528786
C8	C15	1.391489
C8	C16	1.398898
C9	H26	1.091583
C9	H27	1.092154
C9	H25	1.091189
C10	H28	1.092000
C10	H29	1.092138
C10	H30	1.091056
C11	H31	1.092007
C11	H33	1.091661
C11	H32	1.090794
C12	H34	1.090330
C12	H35	1.091122
C12	H36	1.087615
C13	H38	1.085398
C13	H37	1.090230
C13	H39	1.090706
C14	H41	1.088246
C14	H42	1.090042
C14	H40	1.089558
C15	H43	1.081598
C15	C18	1.390653
C16	C19	1.382201
C16	H44	1.083387
C17	C19	1.392999
C17	C18	1.388189
C17	C21	1.492758
C18	H45	1.083931
C19	H46	1.083643
C20	C23	1.456695
C21	H48	1.090993
C21	H47	1.089283
C22	C23	1.353351
C22	C24	1.419200
C24	H49	1.081570

Solvation input


CPCM Dielectric	-0.02885994Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.29370707	Eh
Nuclear Repulsion	2583.89805802	Eh
Electronic Energy	-4366.19176509	Eh
One Electron Energy	-7579.88349408	Eh
Two Electron Energy	3213.69172899	Eh
Potential Energy	-3559.04053944	Eh
Kinetic Energy	1776.74683237	Eh
Virial Ratio	2.00312193
Dispersion correction	-0.032184318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.81170	-7.01402	-0.20232
y	34.68113	-34.90200	-0.22088
z	-13.48369	11.43466	-2.04903
μ [Debye]			5.26358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29370707	Eh
Final Single Point Energy	-1782.32589139
CPCM Dielectric	-0.02885994	Eh
Nuclear Repulsion	2583.89805802	Eh
Dispersion correction	-0.032184318	Eh

Report data

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