Tralomethrin_CONF38_gas

Title:	Tralomethrin_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407746
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF38_gas
Br	3.765426	0.180032	1.207637
Br	2.186016	-2.900000	1.532085
Br	0.929919	-2.493857	-1.315222
Br	4.033341	-2.441957	-0.978012
O	-2.280743	-0.073453	-0.961506
O	-1.848099	-0.430029	1.202929
O	-5.317011	4.022217	-0.200590
N	-4.561298	-1.081567	-3.126449
C	0.578457	1.504690	0.601284
C	1.009718	0.075651	0.656927
C	-0.147695	0.461070	-0.227992
C	2.294699	-0.416752	0.061050
C	1.372108	2.518431	-0.189631
C	-0.052999	2.088000	1.841192
C	-1.485896	-0.056311	0.122946
C	2.368152	-1.940974	-0.129968
C	-3.604698	-0.542938	-0.754996
C	-4.475733	0.469084	-0.049049
C	-4.126277	-0.839093	-2.091654
C	-4.462566	1.792095	-0.466921
C	-5.294603	0.067436	0.994457
C	-5.269503	2.716756	0.180568
C	-6.116896	0.995482	1.614105
C	-6.103616	2.321684	1.217666
C	-4.160401	4.681362	-0.504549
C	-4.199582	5.579859	-1.560448
C	-2.997471	4.515402	0.238282
C	-3.068473	6.318018	-1.872339
C	-1.872450	5.256164	-0.089617
C	-1.899429	6.157357	-1.143871
H	0.720659	-0.432912	1.571312
H	0.039053	0.525846	-1.293685
H	2.478232	0.034205	-0.917422
H	1.811087	2.109570	-1.099675
H	0.724032	3.342379	-0.492758
H	2.182516	2.929291	0.412732
H	0.724518	2.504122	2.483360
H	-0.736858	2.896862	1.578684
H	-0.608352	1.356066	2.422025
H	-3.595867	-1.477160	-0.183171
H	-3.831117	2.103923	-1.290260
H	-5.286490	-0.961910	1.328250
H	-6.759254	0.687851	2.427919
H	-6.731909	3.055046	1.705383
H	-5.114401	5.698289	-2.125938
H	-2.971639	3.824042	1.071384
H	-3.103063	7.019189	-2.695505
H	-0.970031	5.136319	0.496439
H	-1.018967	6.734493	-1.391027

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	1.958022
Br2	C16	1.927518
Br3	C16	1.943970
Br4	C16	1.934688
O5	C17	1.419831
O5	C15	1.344660
O6	C15	1.198841
O7	C25	1.365507
O7	C22	1.360796
N8	C19	1.148407
C9	C14	1.508761
C9	C13	1.510993
C9	C10	1.493732
C9	C11	1.517939
C10	H31	1.085491
C10	C12	1.499569
C10	C11	1.507061
C11	H32	1.083869
C11	C15	1.477032
C12	C16	1.537900
C12	H33	1.092911
C13	H36	1.090141
C13	H34	1.089977
C13	H35	1.091228
C14	H37	1.090903
C14	H38	1.091252
C14	H39	1.086973
C17	H40	1.095369
C17	C19	1.465062
C17	C18	1.510381
C18	C21	1.385920
C18	C20	1.387497
C20	H41	1.083444
C20	C22	1.387583
C21	H42	1.082145
C21	C23	1.386145
C22	C24	1.388308
C23	C24	1.384251
C23	H43	1.081459
C24	H44	1.081869
C25	C27	1.389873
C25	C26	1.386995
C26	H45	1.081988
C26	C28	1.386204
C27	C29	1.386333
C27	H46	1.082915
C28	H47	1.081869
C28	C30	1.386774
C29	H48	1.082675
C29	C30	1.387202
C30	H49	1.081381

Total SCF energy

	Value	Units
Total Energy	-11427.11316482	Eh
Nuclear Repulsion	5618.14298453	Eh
Electronic Energy	-17045.25614935	Eh
One Electron Energy	-27066.39274813	Eh
Two Electron Energy	10021.13659878	Eh
Potential Energy	-22834.86779623	Eh
Kinetic Energy	11407.75463141	Eh
Virial Ratio	2.00169696
Dispersion correction	-0.031667579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-131.46967	131.85552	0.38585
y	115.36432	-114.17403	1.19029
z	-1.04142	1.84922	0.80780
μ [Debye]			3.78568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11316482	Eh
Final Single Point Energy	-11427.1448324
Nuclear Repulsion	5618.14298453	Eh
Dispersion correction	-0.031667579	Eh

Report data

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