Tetramethrin_RS_CONF142_gas

Title:	Tetramethrin_RS_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407956
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_CONF142_gas
O	0.384870	-0.777778	0.041636
O	1.848701	-0.383245	-1.606217
O	-2.013443	0.698743	-1.733401
O	-2.278870	-2.921961	1.009757
N	-1.802558	-1.249153	-0.512432
C	2.576008	2.089403	0.199351
C	3.581131	1.033656	0.544181
C	2.094850	0.689045	0.533035
C	2.288563	3.133785	1.253182
C	2.479738	2.633843	-1.204537
C	4.546464	0.491351	-0.428946
C	1.477079	-0.191390	-0.479600
C	5.837201	0.237231	-0.195351
C	-0.444357	-1.550644	-0.812906
C	6.715509	-0.295456	-1.289507
C	6.544827	0.441524	1.110288
C	-3.778208	-0.090179	-0.277572
C	-3.854941	-1.151091	0.525292
C	-4.839641	0.933195	-0.446631
C	-5.026852	-1.500494	1.366568
C	-5.874494	0.785999	0.670616
C	-6.237875	-0.678206	0.920350
C	-2.455618	-0.101263	-0.957521
C	-2.584794	-1.920625	0.425393
H	3.960004	1.103972	1.557688
H	1.645470	0.584255	1.513576
H	2.365338	2.729963	2.263716
H	2.995549	3.961697	1.173720
H	1.283167	3.542086	1.134832
H	1.480435	3.032300	-1.388193
H	3.191010	3.452615	-1.325434
H	2.684701	1.900204	-1.977690
H	4.172940	0.287552	-1.423600
H	-0.272090	-2.609444	-0.622899
H	-0.239918	-1.329149	-1.859067
H	7.157061	-1.254951	-1.008153
H	6.168365	-0.439785	-2.219887
H	7.548408	0.383005	-1.491374
H	6.990421	-0.494367	1.456098
H	7.368398	1.150357	0.992778
H	5.906710	0.814857	1.907819
H	-4.402847	1.934371	-0.451325
H	-5.307816	0.810916	-1.428747
H	-5.232532	-2.571462	1.305949
H	-4.789520	-1.304579	2.417301
H	-5.473488	1.220916	1.590719
H	-6.769688	1.358162	0.422609
H	-6.646547	-1.109754	0.002013
H	-7.026731	-0.745487	1.670906

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	1.344789
O1	C14	1.419571
O2	C12	1.201739
O3	C23	1.198965
O4	C24	1.199060
N5	C24	1.393658
N5	C14	1.423338
N5	C23	1.393644
C6	C7	1.497926
C6	C10	1.508835
C6	C9	1.511264
C6	C8	1.517847
C7	H25	1.084290
C7	C11	1.474089
C7	C8	1.525750
C8	C12	1.477239
C8	H26	1.083690
C9	H28	1.091596
C9	H27	1.090938
C9	H29	1.091576
C10	H30	1.091377
C10	H31	1.091289
C10	H32	1.085358
C11	C13	1.336093
C11	H33	1.081846
C13	C16	1.499054
C13	C15	1.500786
C14	H34	1.089420
C14	H35	1.088719
C15	H38	1.093060
C15	H36	1.093050
C15	H37	1.088946
C16	H41	1.087486
C16	H39	1.092717
C16	H40	1.092942
C17	C23	1.487178
C17	C19	1.484087
C17	C18	1.332671
C18	C24	1.488434
C18	C20	1.484319
C19	H42	1.092321
C19	H43	1.094848
C19	C21	1.529977
C20	H45	1.094874
C20	H44	1.092223
C20	C22	1.530309
C21	H46	1.093868
C21	H47	1.090986
C21	C22	1.529153
C22	H49	1.090942
C22	H48	1.093887

Total SCF energy

	Value	Units
Total Energy	-1094.85318475	Eh
Nuclear Repulsion	2054.07647202	Eh
Electronic Energy	-3148.92965677	Eh
One Electron Energy	-5570.11283019	Eh
Two Electron Energy	2421.18317341	Eh
Potential Energy	-2184.93845697	Eh
Kinetic Energy	1090.08527222	Eh
Virial Ratio	2.00437389
Dispersion correction	-0.021986846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.74919	-18.91819	-1.16900
y	14.99419	-14.37729	0.61690
z	5.48142	-4.62169	0.85972
μ [Debye]			4.00787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85318475	Eh
Final Single Point Energy	-1094.8751716
Nuclear Repulsion	2054.07647202	Eh
Dispersion correction	-0.021986846	Eh

Report data

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