Tralomethrin_CONF51_gas

Title:	Tralomethrin_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464628
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF51_gas
Br	3.628078	0.701829	-0.026131
Br	2.488155	-0.871438	2.826135
Br	1.142541	-3.069512	1.034555
Br	4.223015	-2.575717	0.827503
O	-2.472845	-1.238845	-0.956560
O	-1.876092	-0.275270	0.973913
O	-3.995511	3.245579	-2.481621
N	-5.170619	-2.732777	-2.170977
C	0.343875	0.755909	-1.136307
C	0.904258	-0.030648	0.009576
C	-0.255045	-0.589726	-0.762858
C	2.250845	-0.691058	-0.046917
C	1.054055	0.810719	-2.468371
C	-0.376576	2.040029	-0.801360
C	-1.582432	-0.672929	-0.116441
C	2.518078	-1.697994	1.084348
C	-3.827178	-1.196137	-0.540378
C	-4.389535	0.208309	-0.560107
C	-4.560024	-2.058560	-1.470005
C	-3.967075	1.107952	-1.527179
C	-5.311196	0.593666	0.399720
C	-4.450860	2.406531	-1.511767
C	-5.813977	1.885303	0.384443
C	-5.385875	2.801086	-0.561450
C	-3.757696	4.557568	-2.176729
C	-4.187124	5.515199	-3.082170
C	-3.063440	4.926628	-1.030796
C	-3.914273	6.853294	-2.840079
C	-2.806286	6.268249	-0.797083
C	-3.229032	7.236080	-1.697021
H	0.646792	0.369057	0.985535
H	-0.054381	-1.382028	-1.476149
H	2.386407	-1.229882	-0.988218
H	1.793440	1.611310	-2.481268
H	1.564837	-0.117369	-2.724635
H	0.333467	1.009940	-3.262786
H	-0.907657	1.993571	0.147677
H	0.345741	2.855041	-0.736822
H	-1.095963	2.299611	-1.580024
H	-3.936521	-1.615138	0.466076
H	-3.253665	0.821747	-2.289685
H	-5.628709	-0.103896	1.164015
H	-6.538687	2.188791	1.127643
H	-5.773243	3.811452	-0.556782
H	-4.724749	5.208419	-3.969595
H	-2.725543	4.175824	-0.327505
H	-4.247717	7.600069	-3.548276
H	-2.265909	6.556121	0.094968
H	-3.023049	8.281008	-1.509343

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C12	1.958912
Br2	C16	1.928189
Br3	C16	1.943101
Br4	C16	1.934729
O5	C15	1.348665
O5	C17	1.417480
O6	C15	1.197180
O7	C25	1.367783
O7	C22	1.360868
N8	C19	1.148371
C9	C10	1.498582
C9	C14	1.510034
C9	C13	1.510548
C9	C11	1.519507
C10	H31	1.085610
C10	C12	1.500876
C10	C11	1.501068
C11	H32	1.084801
C11	C15	1.478761
C12	C16	1.537886
C12	H33	1.093049
C13	H34	1.089864
C13	H36	1.090886
C13	H35	1.089916
C14	H38	1.090941
C14	H37	1.088520
C14	H39	1.091429
C17	H40	1.095658
C17	C18	1.512978
C17	C19	1.464597
C18	C20	1.386744
C18	C21	1.385362
C20	H41	1.082720
C20	C22	1.385855
C21	H42	1.082384
C21	C23	1.386127
C22	C24	1.390334
C23	C24	1.384429
C23	H43	1.081506
C24	H44	1.082088
C25	C27	1.389733
C25	C26	1.386106
C26	C28	1.386922
C26	H45	1.081979
C27	H46	1.082820
C27	C29	1.385892
C28	H47	1.081851
C28	C30	1.386601
C29	C30	1.387552
C29	H48	1.081958
C30	H49	1.081447

Total SCF energy

	Value	Units
Total Energy	-11427.11158819	Eh
Nuclear Repulsion	5560.58191414	Eh
Electronic Energy	-16987.69350234	Eh
One Electron Energy	-26951.50501661	Eh
Two Electron Energy	9963.81151427	Eh
Potential Energy	-22834.85665168	Eh
Kinetic Energy	11407.74506349	Eh
Virial Ratio	2.00169766
Dispersion correction	-0.031592869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-140.76626	140.94703	0.18076
y	97.39928	-95.80569	1.59359
z	-62.72619	62.90134	0.17516
μ [Debye]			4.10081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11158819	Eh
Final Single Point Energy	-11427.14318106
Nuclear Repulsion	5560.58191414	Eh
Dispersion correction	-0.031592869	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License