Pyridaben_CONF25_water

Title:	Pyridaben_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345953
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_CONF25_water
Cl	-1.207706	-2.325342	2.377960
S	-0.293615	-3.396044	-0.588957
O	-2.299389	0.342466	2.262820
N	-2.198175	0.631217	-0.010905
N	-1.874977	0.181902	-1.212263
C	3.139897	2.348838	-0.928056
C	-2.783447	2.018680	0.025854
C	2.711693	0.910755	-0.659965
C	1.957208	3.285122	-0.648453
C	4.306673	2.713062	-0.001888
C	3.588817	2.561253	-2.372538
C	-2.878725	2.569268	-1.393726
C	-1.866470	2.941795	0.828029
C	-4.195008	1.969454	0.610925
C	2.260007	0.546704	0.609347
C	2.740707	-0.085438	-1.635618
C	1.868189	-1.730458	-0.095690
C	1.844319	-0.745496	0.887607
C	2.323590	-1.380545	-1.361334
C	-2.008983	-0.084652	1.153686
C	1.350418	-3.101672	0.192030
C	-1.072355	-1.854183	-0.266032
C	-1.431257	-1.405830	0.959536
C	-1.339948	-0.981751	-1.352582
H	1.621543	3.223136	0.387523
H	2.241356	4.322370	-0.838299
H	1.105462	3.050547	-1.290353
H	4.626090	3.741989	-0.180236
H	4.034519	2.632882	1.051401
H	5.167143	2.064222	-0.175051
H	2.793070	2.343616	-3.087151
H	3.878944	3.603367	-2.516089
H	4.452282	1.945684	-2.631151
H	-3.310438	3.567822	-1.323544
H	-3.527363	1.974103	-2.035003
H	-1.906254	2.664445	-1.874950
H	-2.250777	3.959806	0.760165
H	-0.856568	2.943516	0.414796
H	-1.808227	2.683779	1.881802
H	-4.220468	1.670694	1.655001
H	-4.830688	1.291052	0.040420
H	-4.634177	2.965143	0.545033
H	2.223161	1.281431	1.404462
H	3.087548	0.137117	-2.635515
H	1.499033	-0.988707	1.885402
H	2.346835	-2.123898	-2.149790
H	1.978825	-3.876762	-0.248395
H	1.283784	-3.293298	1.261183
H	-1.090516	-1.274221	-2.363043

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	1.705111
S2	C22	1.757285
S2	C21	1.843757
O3	C20	1.223496
N4	N5	1.322725
N4	C20	1.380049
N4	C7	1.506303
N5	C24	1.288423
C6	C9	1.534131
C6	C11	1.527474
C6	C10	1.533562
C6	C8	1.524242
C7	C14	1.528802
C7	C13	1.528553
C7	C12	1.525592
C8	C16	1.394683
C8	C15	1.395602
C9	H25	1.090761
C9	H26	1.092092
C9	H27	1.092031
C10	H28	1.092028
C10	H30	1.091507
C10	H29	1.090832
C11	H33	1.091502
C11	H32	1.091230
C11	H31	1.091444
C12	H36	1.089190
C12	H34	1.090143
C12	H35	1.089123
C13	H38	1.091177
C13	H39	1.086463
C13	H37	1.090249
C14	H42	1.090233
C14	H41	1.090777
C14	H40	1.086278
C15	C18	1.385643
C15	H43	1.083231
C16	H44	1.081491
C16	C19	1.387992
C17	C18	1.391974
C17	C21	1.493686
C17	C19	1.389850
C18	H45	1.083498
C19	H46	1.083871
C20	C23	1.454982
C21	H48	1.088232
C21	H47	1.090703
C22	C24	1.418920
C22	C23	1.353458
C24	H49	1.081104

Solvation input


CPCM Dielectric	-0.02633422Eh
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	-1782.29601286	Eh
Nuclear Repulsion	2529.36995719	Eh
Electronic Energy	-4311.66597004	Eh
One Electron Energy	-7470.22143741	Eh
Two Electron Energy	3158.55546737	Eh
Potential Energy	-3559.03604197	Eh
Kinetic Energy	1776.74002911	Eh
Virial Ratio	2.00312707
Dispersion correction	-0.029700778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.96627	-13.95594	1.01033
y	41.69238	-41.06674	0.62564
z	-14.88103	13.22478	-1.65625
μ [Debye]			5.18138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29601286	Eh
Final Single Point Energy	-1782.32571363
CPCM Dielectric	-0.02633422	Eh
Nuclear Repulsion	2529.36995719	Eh
Dispersion correction	-0.029700778	Eh

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