Tetramethrin_1R_CONF83_gas

Title:	Tetramethrin_1R_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415167
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_CONF83_gas
O	0.495072	1.681041	-1.185787
O	0.600132	1.281690	1.013992
O	-2.426328	2.136246	1.379392
O	-1.815807	0.021111	-2.605193
N	-1.795801	1.310428	-0.690548
C	3.673711	1.098233	0.404685
C	3.095253	-0.275486	0.558916
C	2.444937	0.704352	-0.396748
C	3.560861	2.052120	1.568646
C	4.945698	1.291956	-0.386013
C	3.754893	-1.483694	0.032566
C	1.104072	1.235690	-0.075674
C	3.915136	-2.647510	0.666844
C	-0.792577	2.255656	-1.054938
C	4.618761	-3.792890	0.001466
C	3.434519	-2.939212	2.056217
C	-3.359050	0.095636	0.483215
C	-3.194717	-0.515677	-0.689012
C	-4.295432	-0.340179	1.549049
C	-3.903212	-1.748529	-1.115700
C	-5.277615	-1.365950	0.979604
C	-4.575134	-2.397669	0.095843
C	-2.488606	1.302016	0.523412
C	-2.199773	0.246264	-1.491018
H	2.533289	-0.406970	1.476726
H	2.619789	0.540278	-1.454318
H	4.429523	1.935618	2.219420
H	2.670653	1.885440	2.169441
H	3.545178	3.088532	1.224670
H	5.004183	0.656457	-1.268421
H	5.816864	1.074333	0.234327
H	5.027815	2.326454	-0.723735
H	4.149176	-1.408954	-0.976606
H	-1.005015	2.667730	-2.039034
H	-0.802628	3.053227	-0.310912
H	5.493608	-4.105108	0.577498
H	4.953214	-3.542296	-1.004562
H	3.966481	-4.667019	-0.070766
H	2.751698	-3.792461	2.054763
H	2.918746	-2.106208	2.527625
H	4.272108	-3.214327	2.701876
H	-3.723693	-0.768278	2.378829
H	-4.820682	0.521360	1.967390
H	-4.643686	-1.494260	-1.881190
H	-3.206783	-2.438822	-1.597032
H	-5.804204	-1.865745	1.794000
H	-6.039290	-0.845919	0.391167
H	-5.287983	-3.153326	-0.237757
H	-3.819419	-2.923477	0.686606

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	1.342226
O1	C14	1.416102
O2	C12	1.201434
O3	C23	1.196879
O4	C24	1.199796
N5	C24	1.391543
N5	C14	1.425726
N5	C23	1.397766
C6	C7	1.498501
C6	C9	1.509119
C6	C10	1.510193
C6	C8	1.518987
C7	C8	1.515350
C7	C11	1.473749
C7	H25	1.084189
C8	C12	1.477609
C8	H26	1.084411
C9	H27	1.091629
C9	H29	1.092115
C9	H28	1.086834
C10	H31	1.091381
C10	H32	1.091323
C10	H30	1.089001
C11	C13	1.335086
C11	H33	1.086036
C13	C16	1.498813
C13	C15	1.499904
C14	H35	1.090777
C14	H34	1.087833
C15	H37	1.089380
C15	H36	1.093001
C15	H38	1.093064
C16	H40	1.087264
C16	H41	1.092758
C16	H39	1.092831
C17	C23	1.488167
C17	C19	1.484166
C17	C18	1.332226
C18	C20	1.484571
C18	C24	1.487845
C19	H42	1.094847
C19	C21	1.530084
C19	H43	1.092312
C20	H45	1.092336
C20	C22	1.529934
C20	H44	1.094956
C21	H47	1.094001
C21	H46	1.091023
C21	C22	1.529365
C22	H48	1.091082
C22	H49	1.093883

Total SCF energy

	Value	Units
Total Energy	-1094.85381944	Eh
Nuclear Repulsion	2093.57482801	Eh
Electronic Energy	-3188.42864745	Eh
One Electron Energy	-5649.27952438	Eh
Two Electron Energy	2460.85087692	Eh
Potential Energy	-2184.94761654	Eh
Kinetic Energy	1090.09379710	Eh
Virial Ratio	2.00436662
Dispersion correction	-0.022462926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.69714	-19.93437	-0.23723
y	-17.32676	16.46434	-0.86242
z	8.47970	-8.45671	0.02299
μ [Debye]			2.27428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85381944	Eh
Final Single Point Energy	-1094.87628237
Nuclear Repulsion	2093.57482801	Eh
Dispersion correction	-0.022462926	Eh

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