Tetramethrin_RS_CONF261_gas

Title:	Tetramethrin_RS_CONF261_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406676
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_RS_CONF261_gas
O	0.477496	-0.246205	0.003810
O	2.267145	-0.887096	1.173400
O	-1.544180	-2.750758	-1.191751
O	-2.466188	0.837672	1.452006
N	-1.660541	-1.009066	0.321646
C	3.894270	0.320549	-1.200741
C	3.735121	1.417974	-0.205975
C	2.508040	0.632831	-0.670306
C	4.125988	0.720571	-2.639752
C	4.597701	-0.961859	-0.829833
C	4.257056	1.327508	1.179541
C	1.792987	-0.247881	0.272441
C	3.799985	2.034541	2.212576
C	-0.338239	-1.055194	0.839268
C	4.412253	1.912495	3.574228
C	2.636721	2.973060	2.118872
C	-3.501034	-1.339187	-1.020714
C	-3.772471	-0.290099	-0.245107
C	-4.416669	-1.904712	-2.043029
C	-5.044938	0.473796	-0.257528
C	-5.544428	-0.908995	-2.322595
C	-6.106140	-0.310371	-1.032578
C	-2.135431	-1.832282	-0.697866
C	-2.598586	-0.025898	0.630740
H	3.758152	2.420450	-0.626110
H	1.853440	1.150405	-1.361896
H	5.191398	0.860811	-2.831283
H	3.762725	-0.048734	-3.323347
H	3.620573	1.653832	-2.892038
H	4.249640	-1.780266	-1.462039
H	5.670703	-0.852254	-0.998954
H	4.446368	-1.259594	0.203314
H	5.085171	0.647485	1.348264
H	-0.339155	-0.674351	1.860888
H	0.011107	-2.087687	0.842164
H	4.783491	2.877472	3.928432
H	3.673105	1.574467	4.304523
H	5.241810	1.207009	3.588344
H	1.824023	2.637454	2.767953
H	2.911723	3.974316	2.459261
H	2.234879	3.058901	1.111483
H	-3.865368	-2.144283	-2.954994
H	-4.819991	-2.856703	-1.682749
H	-5.374130	0.679448	0.763479
H	-4.873520	1.453563	-0.715082
H	-5.162867	-0.104740	-2.958369
H	-6.339422	-1.398910	-2.886606
H	-6.490583	-1.115674	-0.399846
H	-6.954168	0.338121	-1.257082

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	1.342640
O1	C14	1.420520
O2	C12	1.202143
O3	C23	1.198790
O4	C24	1.199066
N5	C14	1.420754
N5	C23	1.393775
N5	C24	1.393588
C6	C9	1.511444
C6	C8	1.516745
C6	C10	1.508959
C6	C7	1.489708
C7	H25	1.087199
C7	C11	1.483326
C7	C8	1.528980
C8	H26	1.083827
C8	C12	1.475034
C9	H27	1.091536
C9	H28	1.091372
C9	H29	1.090903
C10	H31	1.091764
C10	H32	1.085790
C10	H30	1.091156
C11	C13	1.332656
C11	H33	1.084746
C13	C16	1.497592
C13	C15	1.497953
C14	H34	1.090298
C14	H35	1.089997
C15	H38	1.089071
C15	H36	1.092913
C15	H37	1.092673
C16	H39	1.092893
C16	H40	1.092705
C16	H41	1.087970
C17	C23	1.487362
C17	C19	1.484363
C17	C18	1.332603
C18	C24	1.488259
C18	C20	1.484204
C19	H42	1.092249
C19	H43	1.094878
C19	C21	1.530180
C20	H45	1.094844
C20	C22	1.530284
C20	H44	1.092298
C21	H47	1.090936
C21	H46	1.093903
C21	C22	1.529057
C22	H49	1.090915
C22	H48	1.093919

Total SCF energy

	Value	Units
Total Energy	-1094.85257303	Eh
Nuclear Repulsion	2072.68157826	Eh
Electronic Energy	-3167.53415130	Eh
One Electron Energy	-5607.40907783	Eh
Two Electron Energy	2439.87492653	Eh
Potential Energy	-2184.94851683	Eh
Kinetic Energy	1090.09594380	Eh
Virial Ratio	2.00436350
Dispersion correction	-0.022735497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.31640	-14.54154	-1.22514
y	10.75685	-10.27144	0.48541
z	-2.68486	1.82204	-0.86282
μ [Debye]			4.00367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85257303	Eh
Final Single Point Energy	-1094.87530853
Nuclear Repulsion	2072.68157826	Eh
Dispersion correction	-0.022735497	Eh

Report data

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