Pyridaben_CONF63_water

Title:	Pyridaben_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345931
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_CONF63_water
Cl	-1.211044	-2.197035	2.743089
S	-0.187538	-3.476155	0.001638
O	-2.344053	0.443249	2.381047
N	-2.050204	0.601465	0.111130
N	-1.722733	0.043713	-1.044053
C	3.036534	2.392882	-0.797231
C	-2.526190	2.026800	0.031427
C	2.602267	0.934325	-0.879341
C	4.390424	2.550032	-1.498907
C	1.997587	3.278876	-1.495450
C	3.172662	2.874151	0.646247
C	-3.991129	2.112210	0.458641
C	-2.418419	2.519741	-1.408895
C	-1.631854	2.917427	0.895486
C	2.291287	0.366699	-2.116162
C	2.494125	0.112684	0.241766
C	1.712287	-1.743562	-1.091884
C	1.845964	-0.941268	-2.220759
C	2.062224	-1.202119	0.139369
C	-1.983070	-0.056782	1.323046
C	1.136904	-3.123041	-1.222475
C	-0.989537	-1.925583	0.080111
C	-1.403933	-1.385421	1.251642
C	-1.232886	-1.145679	-1.083876
H	4.722177	3.589800	-1.461981
H	5.157691	1.938868	-1.020248
H	4.338068	2.257576	-2.548852
H	2.285789	4.329285	-1.419473
H	1.898086	3.045865	-2.556168
H	1.011752	3.170744	-1.037766
H	3.457200	3.927537	0.655892
H	2.233103	2.783894	1.195459
H	3.939637	2.327447	1.197537
H	-4.336404	3.137959	0.326158
H	-4.150988	1.845415	1.499997
H	-4.616963	1.470840	-0.163383
H	-2.754913	3.556631	-1.420822
H	-3.048978	1.961009	-2.098391
H	-1.394569	2.502226	-1.782362
H	-0.583539	2.816199	0.607987
H	-1.718547	2.718403	1.959854
H	-1.916487	3.957385	0.733219
H	2.373329	0.955729	-3.021447
H	2.730498	0.493922	1.225731
H	1.575422	-1.335283	-3.193424
H	1.964300	-1.795533	1.040998
H	0.765296	-3.295388	-2.231682
H	1.877751	-3.897623	-1.013477
H	-1.016552	-1.532211	-2.069918

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	1.708900
S2	C22	1.747465
S2	C21	1.837740
O3	C20	1.224625
N4	C20	1.380774
N4	N5	1.323923
N4	C7	1.504824
N5	C24	1.286930
C6	C11	1.527671
C6	C10	1.533593
C6	C9	1.532992
C6	C8	1.524047
C7	C13	1.526150
C7	C12	1.528350
C7	C14	1.529592
C8	C16	1.394155
C8	C15	1.395935
C9	H26	1.091483
C9	H27	1.091172
C9	H25	1.092035
C10	H30	1.092263
C10	H28	1.091875
C10	H29	1.090558
C11	H31	1.091181
C11	H33	1.091355
C11	H32	1.092040
C12	H35	1.086810
C12	H34	1.090380
C12	H36	1.090843
C13	H39	1.089979
C13	H37	1.090189
C13	H38	1.088665
C14	H41	1.086281
C14	H40	1.091727
C14	H42	1.090348
C15	C18	1.385652
C15	H43	1.083157
C16	H44	1.081389
C16	C19	1.387707
C17	C18	1.391368
C17	C21	1.500361
C17	C19	1.389820
C18	H45	1.083752
C19	H46	1.083819
C20	C23	1.451131
C21	H48	1.092022
C21	H47	1.089172
C22	C23	1.354985
C22	C24	1.422088
C24	H49	1.080965

Solvation input


CPCM Dielectric	-0.03051070Eh
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	-1782.29530559	Eh
Nuclear Repulsion	2532.45510021	Eh
Electronic Energy	-4314.75040580	Eh
One Electron Energy	-7476.33319517	Eh
Two Electron Energy	3161.58278937	Eh
Potential Energy	-3559.02623762	Eh
Kinetic Energy	1776.73093203	Eh
Virial Ratio	2.00313180
Dispersion correction	-0.029735269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.30092	-14.11374	1.18718
y	41.76794	-41.40446	0.36348
z	-19.25484	16.58538	-2.66947
μ [Debye]			7.48324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29530559	Eh
Final Single Point Energy	-1782.32504086
CPCM Dielectric	-0.0305107	Eh
Nuclear Repulsion	2532.45510021	Eh
Dispersion correction	-0.029735269	Eh

Report data

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