Tetramethrin_1R_CONF18_gas

Title:	Tetramethrin_1R_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407120
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_CONF18_gas
O	0.616169	1.193735	-1.548136
O	0.392994	-0.977657	-1.048831
O	-1.476242	2.689530	0.189847
O	-2.523464	-1.045155	-2.199823
N	-1.719448	0.922448	-1.278094
C	2.219852	0.205839	1.315039
C	2.880087	-0.891080	0.543153
C	2.257349	0.259144	-0.203839
C	0.920285	-0.083168	2.027834
C	3.072279	1.232032	2.020483
C	4.352718	-1.088776	0.549862
C	1.011866	0.049513	-0.969381
C	5.073117	-1.516578	-0.488036
C	-0.651741	1.213434	-2.180203
C	6.553172	-1.725572	-0.379131
C	4.478804	-1.830091	-1.827391
C	-2.983136	0.851955	0.644206
C	-3.274310	-0.249109	-0.047368
C	-3.564074	1.209602	1.962965
C	-4.247190	-1.288769	0.370547
C	-4.261317	-0.014474	2.561547
C	-5.102620	-0.757417	1.522705
C	-1.979168	1.643545	-0.116252
C	-2.485229	-0.248136	-1.308042
H	2.297696	-1.807841	0.485062
H	2.924400	1.008529	-0.615995
H	1.124388	-0.440489	3.038921
H	0.324367	-0.844583	1.527721
H	0.314529	0.821759	2.114034
H	3.338328	0.891653	3.023597
H	2.528213	2.172210	2.123286
H	3.998368	1.442567	1.485523
H	4.864648	-0.903942	1.490265
H	-0.707831	0.497630	-3.001670
H	-0.745446	2.225002	-2.568684
H	7.091217	-1.115207	-1.109222
H	6.819014	-2.765107	-0.587236
H	6.931253	-1.475478	0.611689
H	4.713465	-2.856561	-2.120441
H	4.903430	-1.184399	-2.601061
H	3.396972	-1.719335	-1.851902
H	-2.784897	1.584687	2.630940
H	-4.270383	2.037045	1.838632
H	-4.866792	-1.592052	-0.476546
H	-3.701860	-2.188752	0.673400
H	-3.505292	-0.694388	2.965554
H	-4.885941	0.289499	3.402892
H	-5.863283	-0.080019	1.123308
H	-5.639997	-1.581529	1.994527

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	1.341930
O1	C14	1.416860
O2	C12	1.201829
O3	C23	1.200298
O4	C24	1.196651
N5	C23	1.391874
N5	C14	1.427751
N5	C24	1.399137
C6	C7	1.494975
C6	C8	1.520276
C6	C9	1.510125
C6	C10	1.509091
C7	C8	1.506259
C7	C11	1.485857
C7	H25	1.087660
C8	H26	1.084623
C8	C12	1.476898
C9	H27	1.091620
C9	H28	1.088570
C9	H29	1.092366
C10	H32	1.090022
C10	H31	1.091105
C10	H30	1.092189
C11	C13	1.333875
C11	H33	1.086551
C13	C15	1.498700
C13	C16	1.498456
C14	H35	1.087643
C14	H34	1.091022
C15	H38	1.089595
C15	H36	1.093193
C15	H37	1.092983
C16	H40	1.093522
C16	H41	1.087763
C16	H39	1.092971
C17	C19	1.484765
C17	C23	1.487569
C17	C18	1.332441
C18	C24	1.487262
C18	C20	1.483928
C19	H43	1.094985
C19	H42	1.092701
C19	C21	1.530624
C20	H44	1.092453
C20	H45	1.095022
C20	C22	1.530217
C21	H47	1.091062
C21	H46	1.094111
C21	C22	1.529362
C22	H48	1.094072
C22	H49	1.091124

Total SCF energy

	Value	Units
Total Energy	-1094.85108416	Eh
Nuclear Repulsion	2154.49175748	Eh
Electronic Energy	-3249.34284163	Eh
One Electron Energy	-5771.04729874	Eh
Two Electron Energy	2521.70445710	Eh
Potential Energy	-2184.93727232	Eh
Kinetic Energy	1090.08618817	Eh
Virial Ratio	2.00437112
Dispersion correction	-0.025618743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.52894	-17.76482	-0.23588
y	-7.59062	7.66104	0.07042
z	14.82949	-13.96553	0.86396
μ [Debye]			2.28340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85108416	Eh
Final Single Point Energy	-1094.8767029
Nuclear Repulsion	2154.49175748	Eh
Dispersion correction	-0.025618743	Eh

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