Pyridaben_CONF32_water

Title:	Pyridaben_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345948
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_CONF32_water
Cl	-1.793250	-2.692184	1.969723
S	-0.134264	-3.355051	-0.766246
O	-2.834321	-0.000148	1.978405
N	-2.013726	0.664170	-0.058326
N	-1.398502	0.382320	-1.195848
C	2.998077	2.441829	-0.752056
C	-2.450676	2.096437	0.104581
C	2.632376	1.000646	-0.420307
C	4.522725	2.571382	-0.845752
C	2.368744	2.820780	-2.098495
C	2.491586	3.425410	0.301690
C	-1.750963	2.707492	1.319762
C	-3.972128	2.169481	0.230219
C	-2.035634	2.898060	-1.125264
C	1.966160	0.639393	0.746151
C	2.957941	-0.024899	-1.315277
C	1.893635	-1.683268	0.077793
C	1.602133	-0.679975	0.991537
C	2.592799	-1.337605	-1.077455
C	-2.222907	-0.254466	0.949854
C	1.363710	-3.063835	0.276558
C	-0.973290	-1.840357	-0.444346
C	-1.639284	-1.564881	0.699938
C	-0.908275	-0.791749	-1.398854
H	4.998864	2.321543	0.104386
H	4.943117	1.918030	-1.611766
H	4.803152	3.596145	-1.098165
H	2.727779	2.191712	-2.913880
H	1.280654	2.732183	-2.063423
H	2.610460	3.854674	-2.353136
H	1.404275	3.394709	0.401561
H	2.925223	3.239050	1.285729
H	2.762973	4.442520	0.014926
H	-1.995312	3.769021	1.364305
H	-0.666439	2.623787	1.228430
H	-2.053379	2.264063	2.264407
H	-4.267946	3.217646	0.281683
H	-4.355616	1.678184	1.119925
H	-4.457384	1.732752	-0.643570
H	-2.507686	2.544021	-2.040333
H	-0.956107	2.911044	-1.275198
H	-2.358118	3.926727	-0.963412
H	1.700941	1.385707	1.482559
H	3.495644	0.203526	-2.227655
H	1.069351	-0.921069	1.904140
H	2.837280	-2.100974	-1.806962
H	2.064423	-3.831459	-0.053136
H	1.112362	-3.258310	1.317904
H	-0.414538	-0.945266	-2.348302

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	1.704955
S2	C22	1.761216
S2	C21	1.848289
O3	C20	1.223283
N4	N5	1.323592
N4	C20	1.379882
N4	C7	1.506271
N5	C24	1.288399
C6	C11	1.527856
C6	C9	1.533008
C6	C10	1.533806
C6	C8	1.523418
C7	C13	1.528377
C7	C14	1.525575
C7	C12	1.529592
C8	C16	1.399538
C8	C15	1.391033
C9	H27	1.092012
C9	H25	1.091737
C9	H26	1.091043
C10	H28	1.090635
C10	H30	1.091882
C10	H29	1.092254
C11	H33	1.091053
C11	H31	1.092320
C11	H32	1.091377
C12	H34	1.090199
C12	H35	1.091577
C12	H36	1.086480
C13	H39	1.090740
C13	H37	1.090324
C13	H38	1.086284
C14	H42	1.090114
C14	H41	1.089967
C14	H40	1.088820
C15	H43	1.081491
C15	C18	1.390490
C16	H44	1.083391
C16	C19	1.383143
C17	C18	1.387984
C17	C21	1.492077
C17	C19	1.393883
C18	H45	1.083894
C19	H46	1.083828
C20	C23	1.456112
C21	H48	1.088760
C21	H47	1.090387
C22	C23	1.352339
C22	C24	1.419469
C24	H49	1.081108

Solvation input


CPCM Dielectric	-0.02740047Eh
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	-1782.29543431	Eh
Nuclear Repulsion	2551.66679073	Eh
Electronic Energy	-4333.96222504	Eh
One Electron Energy	-7514.51830229	Eh
Two Electron Energy	3180.55607724	Eh
Potential Energy	-3559.03144179	Eh
Kinetic Energy	1776.73600748	Eh
Virial Ratio	2.00312901
Dispersion correction	-0.031515167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.43441	-16.89760	1.53681
y	44.35666	-43.40264	0.95402
z	-11.01316	9.65245	-1.36071
μ [Debye]			5.75338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29543431	Eh
Final Single Point Energy	-1782.32694948
CPCM Dielectric	-0.02740047	Eh
Nuclear Repulsion	2551.66679073	Eh
Dispersion correction	-0.031515167	Eh

Report data

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