Tralomethrin_CONF105_gas

Title:	Tralomethrin_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407767
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_CONF105_gas
Br	3.347346	-2.693810	2.161307
Br	1.708517	-4.208919	-0.481949
Br	1.444117	-1.410811	-1.877360
Br	4.273848	-2.504499	-1.136340
O	-1.462891	0.549729	-0.446048
O	-2.009736	-1.184969	0.860884
O	-3.929452	5.113858	0.262293
N	-2.548309	1.256808	-3.491479
C	0.615943	-0.511133	2.398895
C	0.942873	-1.497246	1.324780
C	0.186219	-0.237214	0.971627
C	2.336828	-1.701301	0.808793
C	1.680210	0.417301	2.939159
C	-0.380131	-0.926301	3.454783
C	-1.205505	-0.371876	0.496720
C	2.432932	-2.423240	-0.546532
C	-2.783694	0.577907	-0.979871
C	-3.642997	1.541794	-0.202420
C	-2.641013	0.965565	-2.384485
C	-3.453485	2.909372	-0.346622
C	-4.582860	1.055178	0.695323
C	-4.205006	3.792208	0.412961
C	-5.332947	1.948120	1.445943
C	-5.150465	3.314534	1.315524
C	-4.923500	6.042545	0.397452
C	-4.651579	7.165342	1.163435
C	-6.142917	5.906655	-0.253710
C	-5.608342	8.163113	1.274541
C	-7.093804	6.906644	-0.125290
C	-6.833005	8.036550	0.636980
H	0.336684	-2.397684	1.349738
H	0.749724	0.541815	0.471572
H	2.854570	-0.746071	0.692072
H	2.249425	-0.068389	3.731877
H	2.387331	0.756347	2.182449
H	1.212522	1.307913	3.360554
H	0.152687	-1.387280	4.287721
H	-0.915560	-0.058324	3.842508
H	-1.115976	-1.638912	3.093530
H	-3.228471	-0.421248	-0.953680
H	-2.729253	3.303356	-1.049590
H	-4.719756	-0.010977	0.816960
H	-6.065078	1.576061	2.149827
H	-5.736272	4.000738	1.913058
H	-3.693633	7.254863	1.658460
H	-6.345815	5.034380	-0.862099
H	-5.393903	9.041304	1.868959
H	-8.042673	6.803299	-0.634646
H	-7.578002	8.815111	0.728433

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	1.958447
Br2	C16	1.928107
Br3	C16	1.942645
Br4	C16	1.934799
O5	C15	1.343285
O5	C17	1.424879
O6	C15	1.200218
O7	C25	1.367062
O7	C22	1.358451
N8	C19	1.148413
C9	C13	1.512131
C9	C11	1.515516
C9	C10	1.494331
C9	C14	1.509777
C10	H31	1.085761
C10	C12	1.500330
C10	C11	1.511596
C11	C15	1.476674
C11	H32	1.083734
C12	H33	1.092769
C12	C16	1.538616
C13	H35	1.089763
C13	H36	1.090640
C13	H34	1.090093
C14	H37	1.090955
C14	H39	1.086180
C14	H38	1.091054
C17	C19	1.464096
C17	H40	1.093994
C17	C18	1.507286
C18	C21	1.387833
C18	C20	1.388157
C20	C22	1.386055
C20	H41	1.083466
C21	C23	1.386869
C21	H42	1.081768
C22	C24	1.391648
C23	C24	1.384701
C23	H43	1.081617
C24	H44	1.082170
C25	C27	1.389049
C25	C26	1.386126
C26	H45	1.082000
C26	C28	1.386826
C27	H46	1.082667
C27	C29	1.385877
C28	C30	1.386471
C28	H47	1.081913
C29	C30	1.387717
C29	H48	1.081885
C30	H49	1.081453

Total SCF energy

	Value	Units
Total Energy	-11427.11458934	Eh
Nuclear Repulsion	5420.81269302	Eh
Electronic Energy	-16847.92728236	Eh
One Electron Energy	-26672.39125585	Eh
Two Electron Energy	9824.46397348	Eh
Potential Energy	-22834.86105066	Eh
Kinetic Energy	11407.74646132	Eh
Virial Ratio	2.00169780
Dispersion correction	-0.028609491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-144.84768	144.15034	-0.69735
y	136.18156	-135.29517	0.88639
z	41.08564	-39.29620	1.78944
μ [Debye]			5.37643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11458934	Eh
Final Single Point Energy	-11427.14319883
Nuclear Repulsion	5420.81269302	Eh
Dispersion correction	-0.028609491	Eh

Report data

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