Pyridaben_CONF146_water

Title:	Pyridaben_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345970
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_CONF146_water
Cl	-0.786310	-2.348942	2.272308
S	-0.461804	-3.457663	-0.816960
O	-1.900947	0.312346	2.330385
N	-2.309667	0.534187	0.083894
N	-2.219400	0.067498	-1.150294
C	3.178629	2.224246	-0.687297
C	-2.941222	1.895164	0.215954
C	2.701231	0.784856	-0.537316
C	4.362042	2.270012	-1.661571
C	2.030479	3.076901	-1.240309
C	3.630521	2.825644	0.642250
C	-4.172733	1.814710	1.119261
C	-3.400961	2.377038	-1.156918
C	-1.910115	2.889867	0.749534
C	2.294457	0.064378	-1.667148
C	2.636852	0.132848	0.688419
C	1.783404	-1.883249	-0.337052
C	1.847231	-1.240134	-1.572979
C	2.180053	-1.177899	0.788522
C	-1.842839	-0.139450	1.194861
C	1.266709	-3.281007	-0.212802
C	-1.164312	-1.917817	-0.354833
C	-1.281228	-1.450098	0.910577
C	-1.674895	-1.077247	-1.378671
H	4.716655	3.296330	-1.778199
H	5.197865	1.669339	-1.297455
H	4.095050	1.902596	-2.653383
H	2.349900	4.114320	-1.361470
H	1.688852	2.722483	-2.214155
H	1.172688	3.070373	-0.564513
H	3.970141	3.850633	0.484675
H	2.823072	2.860202	1.375948
H	4.462161	2.271273	1.081170
H	-4.679040	2.780148	1.098186
H	-3.937702	1.592830	2.156005
H	-4.878233	1.066686	0.754914
H	-3.861520	3.354937	-1.016226
H	-4.147877	1.722395	-1.603822
H	-2.579599	2.497430	-1.860978
H	-1.025767	2.916376	0.110018
H	-1.593546	2.678539	1.767628
H	-2.350147	3.888070	0.743021
H	2.323357	0.530556	-2.644596
H	2.936690	0.637296	1.596796
H	1.531772	-1.761667	-2.469360
H	2.138112	-1.650196	1.762280
H	1.820818	-3.975118	-0.847363
H	1.338154	-3.640797	0.811521
H	-1.621791	-1.381774	-2.415051

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	1.839557
S2	C22	1.754481
O3	C20	1.223483
N4	N5	1.322561
N4	C20	1.380566
N4	C7	1.506174
N5	C24	1.288054
C6	C10	1.533327
C6	C11	1.527606
C6	C9	1.533548
C6	C8	1.523892
C7	C12	1.529397
C7	C14	1.528831
C7	C13	1.525890
C8	C15	1.400384
C8	C16	1.389851
C9	H26	1.091782
C9	H27	1.090858
C9	H25	1.092099
C10	H28	1.092222
C10	H29	1.091191
C10	H30	1.092039
C11	H31	1.091226
C11	H33	1.091606
C11	H32	1.091550
C12	H34	1.090349
C12	H36	1.090880
C12	H35	1.085960
C13	H38	1.089112
C13	H39	1.088499
C13	H37	1.090044
C14	H42	1.090908
C14	H41	1.086918
C14	H40	1.091675
C15	H43	1.083311
C15	C18	1.382256
C16	C19	1.391669
C16	H44	1.081443
C17	C21	1.495373
C17	C19	1.386278
C17	C18	1.394699
C18	H45	1.083979
C19	H46	1.083064
C20	C23	1.453968
C21	H48	1.088022
C21	H47	1.091556
C22	C24	1.419682
C22	C23	1.354139
C24	H49	1.081499

Solvation input


CPCM Dielectric	-0.02721554Eh
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	-1782.29553095	Eh
Nuclear Repulsion	2527.66497091	Eh
Electronic Energy	-4309.96050186	Eh
One Electron Energy	-7467.04880286	Eh
Two Electron Energy	3157.08830101	Eh
Potential Energy	-3559.03620927	Eh
Kinetic Energy	1776.74067832	Eh
Virial Ratio	2.00312643
Dispersion correction	-0.028968584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.78650	-12.12211	0.66440
y	40.71446	-40.23401	0.48045
z	-12.25294	10.49962	-1.75332
μ [Debye]			4.91980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29553095	Eh
Final Single Point Energy	-1782.32449953
CPCM Dielectric	-0.02721554	Eh
Nuclear Repulsion	2527.66497091	Eh
Dispersion correction	-0.028968584	Eh

Report data

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