Tetramethrin_1R_CONF165_octanol

Title:	Tetramethrin_1R_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415140
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF165_octanol
O	0.217786	0.637252	-0.056367
O	1.782157	2.054403	0.661554
O	-2.357200	-0.155012	2.082517
O	-2.373170	1.641384	-2.090818
N	-2.050064	0.960257	0.088454
C	3.659351	0.240629	-1.100172
C	3.800020	-0.146842	0.340284
C	2.416167	-0.059478	-0.279754
C	4.004504	1.655230	-1.494085
C	3.987901	-0.766348	-2.176254
C	4.322135	-1.458020	0.771043
C	1.486521	0.995087	0.160057
C	5.265806	-1.631730	1.701145
C	-0.791342	1.562285	0.346748
C	5.740355	-3.001154	2.079315
C	5.914068	-0.484154	2.430535
C	-3.960206	-0.312236	0.274280
C	-3.960452	0.207437	-0.953868
C	-5.028817	-1.171463	0.838956
C	-5.017154	-0.006900	-1.972157
C	-6.272444	-1.087311	-0.048595
C	-5.924826	-1.158747	-1.535317
C	-2.727337	0.126924	0.972851
C	-2.733942	1.026619	-1.121119
H	4.041619	0.684411	0.995351
H	1.937622	-1.004559	-0.512833
H	5.058039	1.706271	-1.775254
H	3.849238	2.374604	-0.693986
H	3.420329	1.979160	-2.357671
H	3.667884	-1.777072	-1.926285
H	5.064107	-0.794661	-2.358656
H	3.501112	-0.493297	-3.114602
H	3.901689	-2.336251	0.290183
H	-0.710994	2.491125	-0.217348
H	-0.709275	1.784614	1.410492
H	5.588452	-3.189411	3.145780
H	6.813670	-3.107638	1.899202
H	5.226694	-3.785473	1.522879
H	5.196196	0.073034	3.036671
H	6.377089	0.230479	1.747609
H	6.694921	-0.835456	3.105159
H	-4.667354	-2.202418	0.907980
H	-5.259168	-0.865624	1.862328
H	-5.591976	0.916733	-2.094643
H	-4.568728	-0.211641	-2.947305
H	-6.961150	-1.891987	0.211981
H	-6.796598	-0.149443	0.155860
H	-6.838047	-1.147741	-2.131524
H	-5.426605	-2.109179	-1.745154

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.427069
O1	C12	1.335879
O2	C12	1.208739
O3	C23	1.203266
O4	C24	1.203498
N5	C14	1.418991
N5	C23	1.391151
N5	C24	1.391100
C6	C8	1.519426
C6	C9	1.508441
C6	C7	1.498277
C6	C10	1.509934
C7	C8	1.518924
C7	H25	1.085571
C7	C11	1.475583
C8	H26	1.084670
C8	C12	1.473018
C9	H28	1.087090
C9	H27	1.091603
C9	H29	1.091775
C10	H32	1.091795
C10	H31	1.091921
C10	H30	1.089247
C11	H33	1.085952
C11	C13	1.336331
C13	C15	1.497842
C13	C16	1.506381
C14	H35	1.089824
C14	H34	1.089681
C15	H38	1.090241
C15	H37	1.093519
C15	H36	1.093555
C16	H39	1.092337
C16	H40	1.091548
C16	H41	1.090074
C17	C19	1.482923
C17	C23	1.483519
C17	C18	1.333569
C18	C20	1.483062
C18	C24	1.484372
C19	H42	1.094663
C19	H43	1.092652
C19	C21	1.530175
C20	H44	1.094770
C20	C22	1.530179
C20	H45	1.092666
C21	H46	1.090743
C21	C22	1.528491
C21	H47	1.093680
C22	H49	1.093424
C22	H48	1.090668

Solvation input


CPCM Dielectric	-0.03022373Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.88049661	Eh
Nuclear Repulsion	2025.67810865	Eh
Electronic Energy	-3120.55860527	Eh
One Electron Energy	-5513.43161835	Eh
Two Electron Energy	2392.87301309	Eh
Potential Energy	-2184.91475293	Eh
Kinetic Energy	1090.03425631	Eh
Virial Ratio	2.00444595
Dispersion correction	-0.021523537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.29009	-22.57020	-1.28011
y	-12.80805	11.40470	-1.40335
z	-1.47587	0.86766	-0.60821
μ [Debye]			5.06960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.88049661	Eh
Final Single Point Energy	-1094.90202015
CPCM Dielectric	-0.03022373	Eh
Nuclear Repulsion	2025.67810865	Eh
Dispersion correction	-0.021523537	Eh

Report data

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