Tetramethrin_RR_CONF13_water

Title:	Tetramethrin_RR_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464314
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF13_water
O	-0.596837	1.890371	1.171219
O	-0.299501	-0.273037	1.656400
O	2.663704	0.117083	2.285013
O	1.200856	2.704275	-1.156389
N	1.724832	1.639638	0.819909
C	-2.310964	-0.168146	-0.893507
C	-2.829856	-0.947418	0.285291
C	-2.273086	0.435639	0.499872
C	-1.027564	-0.620198	-1.547450
C	-3.284933	0.450328	-1.865071
C	-4.269391	-1.189666	0.511431
C	-0.975994	0.605909	1.178770
C	-4.838930	-2.368878	0.781469
C	0.705408	2.212680	1.643079
C	-6.313895	-2.470092	1.028875
C	-4.101520	-3.669998	0.878258
C	3.230734	0.134628	-0.064990
C	2.812399	0.899660	-1.074130
C	4.218577	-0.965030	-0.181233
C	3.273240	0.788824	-2.479105
C	4.405445	-1.324713	-1.656429
C	4.529899	-0.081783	-2.536417
C	2.541397	0.568107	1.174528
C	1.822674	1.868564	-0.548099
H	-2.169653	-1.746136	0.605585
H	-2.979329	1.242926	0.665805
H	-0.498447	0.226058	-1.991774
H	-0.346376	-1.119670	-0.859775
H	-1.249731	-1.324455	-2.351213
H	-2.820009	1.284485	-2.393550
H	-3.593428	-0.283132	-2.612590
H	-4.183820	0.828436	-1.380264
H	-4.914229	-0.316406	0.468991
H	0.857308	1.887977	2.671683
H	0.753489	3.297612	1.609151
H	-6.516458	-2.899221	2.013786
H	-6.808332	-1.500237	0.976935
H	-6.789582	-3.132768	0.301307
H	-4.590293	-4.430507	0.264558
H	-3.062047	-3.611388	0.561053
H	-4.116393	-4.048048	1.904193
H	5.166650	-0.647021	0.263880
H	3.891055	-1.833523	0.394544
H	2.471446	0.354494	-3.084960
H	3.464273	1.779564	-2.897293
H	5.289357	-1.953240	-1.769396
H	3.551277	-1.920220	-1.990482
H	4.725052	-0.372352	-3.569177
H	5.389937	0.508417	-2.208347

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	C12	1.339276
O1	C14	1.422103
O2	C12	1.207609
O3	C23	1.204806
O4	C24	1.206270
N5	C24	1.390477
N5	C23	1.393094
N5	C14	1.430109
C6	C7	1.505350
C6	C8	1.519044
C6	C10	1.508331
C6	C9	1.509671
C7	C8	1.506282
C7	H25	1.084623
C7	C11	1.477188
C8	C12	1.473887
C8	H26	1.085369
C9	H27	1.092492
C9	H29	1.091499
C9	H28	1.089214
C10	H30	1.091450
C10	H32	1.089037
C10	H31	1.091750
C11	C13	1.337100
C11	H33	1.086370
C13	C15	1.498992
C13	C16	1.498684
C14	H34	1.089280
C14	H35	1.086527
C15	H37	1.089855
C15	H36	1.093267
C15	H38	1.093057
C16	H41	1.093474
C16	H40	1.088374
C16	H39	1.092658
C17	C19	1.482766
C17	C23	1.483069
C17	C18	1.333657
C18	C24	1.481566
C18	C20	1.482772
C19	H42	1.094577
C19	H43	1.092277
C19	C21	1.529868
C20	H44	1.094795
C20	H45	1.092218
C20	C22	1.529847
C21	C22	1.527986
C21	H47	1.093537
C21	H46	1.090462
C22	H48	1.090462
C22	H49	1.093449

Solvation input


CPCM Dielectric	-0.04063429Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86899516	Eh
Nuclear Repulsion	2143.92965487	Eh
Electronic Energy	-3238.79865003	Eh
One Electron Energy	-5750.39433618	Eh
Two Electron Energy	2511.59568616	Eh
Potential Energy	-2184.91087112	Eh
Kinetic Energy	1090.04187596	Eh
Virial Ratio	2.00442838
Dispersion correction	-0.025037206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.57073	17.91394	0.34321
y	-18.71302	18.40421	-0.30881
z	-13.58319	11.97123	-1.61197
μ [Debye]			4.26203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86899516	Eh
Final Single Point Energy	-1094.89403236
CPCM Dielectric	-0.04063429	Eh
Nuclear Repulsion	2143.92965487	Eh
Dispersion correction	-0.025037206	Eh

Report data

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