Tetramethrin_RR_CONF233_gas

Title:	Tetramethrin_RR_CONF233_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414989
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_RR_CONF233_gas
O	-0.594239	0.966890	0.678840
O	-1.890719	2.294416	1.915805
O	1.984976	2.175298	-1.105148
O	1.931290	-0.888128	2.259631
N	1.691609	0.864116	0.772718
C	-3.092192	1.100265	-1.217179
C	-2.821943	-0.259053	-0.660593
C	-2.920153	0.920838	0.281969
C	-2.023512	1.781791	-2.037223
C	-4.491350	1.442757	-1.670567
C	-3.860046	-1.322142	-0.631113
C	-1.779625	1.475454	1.042635
C	-3.980439	-2.248953	0.320453
C	0.551483	1.503708	1.326742
C	-5.050427	-3.295938	0.257008
C	-3.075206	-2.326350	1.511493
C	3.348226	0.218308	-0.688955
C	3.329233	-0.680245	0.295242
C	4.287566	0.204768	-1.838288
C	4.231896	-1.853699	0.397655
C	5.434808	-0.765638	-1.549283
C	4.932747	-2.077010	-0.944008
C	2.286131	1.228012	-0.433819
C	2.257876	-0.312948	1.259892
H	-1.809297	-0.616031	-0.828068
H	-3.841695	1.003508	0.847412
H	-1.012680	1.504226	-1.747540
H	-2.144844	1.517928	-3.089733
H	-2.104341	2.867677	-1.960625
H	-5.257239	0.971959	-1.054196
H	-4.652304	2.521241	-1.631197
H	-4.651782	1.122512	-2.702497
H	-4.551423	-1.351988	-1.468557
H	0.517367	1.308852	2.398474
H	0.617710	2.578948	1.159333
H	-4.618811	-4.299553	0.229716
H	-5.689987	-3.256834	1.142503
H	-5.685595	-3.179271	-0.620286
H	-3.639907	-2.192202	2.437606
H	-2.607536	-3.311675	1.575922
H	-2.281030	-1.583333	1.493835
H	3.747302	-0.091148	-2.743559
H	4.662211	1.211772	-2.034904
H	4.963580	-1.677946	1.192989
H	3.670450	-2.739302	0.703569
H	5.991194	-0.963233	-2.466754
H	6.137317	-0.294367	-0.855715
H	5.762549	-2.773515	-0.815957
H	4.234303	-2.551677	-1.639528

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	1.340196
O1	C14	1.421488
O2	C12	1.202276
O3	C23	1.199470
O4	C24	1.198736
N5	C23	1.393416
N5	C14	1.419827
N5	C24	1.394086
C6	C7	1.493509
C6	C8	1.519617
C6	C10	1.510134
C6	C9	1.509645
C7	C8	1.513344
C7	H25	1.086707
C7	C11	1.486165
C8	C12	1.478856
C8	H26	1.084343
C9	H28	1.091844
C9	H29	1.091581
C9	H27	1.087538
C10	H31	1.091139
C10	H32	1.092325
C10	H30	1.090023
C11	C13	1.333773
C11	H33	1.086373
C13	C16	1.498003
C13	C15	1.498358
C14	H35	1.090208
C14	H34	1.089836
C15	H38	1.089355
C15	H36	1.092831
C15	H37	1.093008
C16	H41	1.087705
C16	H40	1.092580
C16	H39	1.092963
C17	C23	1.487495
C17	C19	1.484422
C17	C18	1.332817
C18	C24	1.487704
C18	C20	1.484009
C19	H42	1.094974
C19	H43	1.092279
C19	C21	1.530156
C20	H45	1.092290
C20	H44	1.094900
C20	C22	1.530072
C21	C22	1.529091
C21	H47	1.093916
C21	H46	1.091037
C22	H48	1.090911
C22	H49	1.094020

Total SCF energy

	Value	Units
Total Energy	-1094.85311010	Eh
Nuclear Repulsion	2104.69549910	Eh
Electronic Energy	-3199.54860920	Eh
One Electron Energy	-5670.99504797	Eh
Two Electron Energy	2471.44643877	Eh
Potential Energy	-2184.94411342	Eh
Kinetic Energy	1090.09100332	Eh
Virial Ratio	2.00436854
Dispersion correction	-0.023730417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.54551	14.62755	1.08204
y	-13.83252	12.64010	-1.19242
z	-11.53580	10.44256	-1.09323
μ [Debye]			4.94694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8531101	Eh
Final Single Point Energy	-1094.87684052
Nuclear Repulsion	2104.6954991	Eh
Dispersion correction	-0.023730417	Eh

Report data

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