Tralomethrin_CONF56_gas

Title:	Tralomethrin_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403589
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_CONF56_gas
Br	3.747008	0.488394	0.015929
Br	2.504030	-1.104993	2.819834
Br	1.051620	-3.167649	0.949922
Br	4.157648	-2.822833	0.768348
O	-2.434989	-1.144315	-0.973213
O	-1.821157	-0.212157	0.967083
O	-3.993813	3.344753	-2.478367
N	-5.145010	-2.625323	-2.175834
C	0.464824	0.776916	-1.077833
C	0.980483	-0.086268	0.032093
C	-0.202685	-0.552277	-0.767222
C	2.289007	-0.817532	-0.048436
C	1.181232	0.855222	-2.405228
C	-0.194469	2.077923	-0.686803
C	-1.534014	-0.605868	-0.126579
C	2.497004	-1.872526	1.050849
C	-3.786051	-1.099172	-0.547960
C	-4.349786	0.304640	-0.557817
C	-4.527003	-1.957824	-1.474873
C	-3.934365	1.211869	-1.520548
C	-5.276926	0.676790	0.402327
C	-4.436793	2.504074	-1.505263
C	-5.794588	1.962233	0.389288
C	-5.378416	2.884647	-0.555638
C	-3.832771	4.674205	-2.201575
C	-4.308339	5.586467	-3.130465
C	-3.168710	5.106273	-1.059957
C	-4.113238	6.942711	-2.916231
C	-2.990604	6.464953	-0.853512
C	-3.460312	7.388086	-1.777067
H	0.738248	0.283132	1.023723
H	-0.036229	-1.321141	-1.514174
H	2.394850	-1.332954	-1.006572
H	1.954578	1.622793	-2.383763
H	1.652497	-0.082829	-2.698188
H	0.472501	1.118282	-3.191793
H	-0.913008	2.394336	-1.445207
H	-0.715068	2.019729	0.267041
H	0.563322	2.858134	-0.603378
H	-3.888994	-1.522289	0.457464
H	-3.217290	0.935664	-2.283308
H	-5.588909	-0.027176	1.163026
H	-6.524329	2.255454	1.131717
H	-5.782255	3.888445	-0.550843
H	-4.820950	5.230624	-4.014408
H	-2.792793	4.390528	-0.339375
H	-4.482445	7.653875	-3.643113
H	-2.474440	6.802196	0.035562
H	-3.315209	8.446745	-1.610717

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	1.958406
Br2	C16	1.928332
Br3	C16	1.943364
Br4	C16	1.934071
O5	C15	1.348507
O5	C17	1.417126
O6	C15	1.197312
O7	C25	1.367476
O7	C22	1.360112
N8	C19	1.148405
C9	C14	1.510030
C9	C13	1.510414
C9	C10	1.497640
C9	C11	1.519474
C10	C12	1.501155
C10	C11	1.501984
C10	H31	1.085571
C11	H32	1.084803
C11	C15	1.478422
C12	H33	1.093109
C12	C16	1.537759
C13	H35	1.089888
C13	H36	1.090956
C13	H34	1.089812
C14	H39	1.090842
C14	H38	1.088223
C14	H37	1.091601
C17	H40	1.095675
C17	C18	1.512806
C17	C19	1.464739
C18	C20	1.386539
C18	C21	1.385626
C20	H41	1.082723
C20	C22	1.386529
C21	H42	1.082388
C21	C23	1.385824
C22	C24	1.390423
C23	C24	1.384533
C23	H43	1.081527
C24	H44	1.081998
C25	C27	1.389587
C25	C26	1.386082
C26	C28	1.386852
C26	H45	1.082012
C27	H46	1.082979
C27	C29	1.385768
C28	H47	1.081862
C28	C30	1.386494
C29	C30	1.387715
C29	H48	1.081948
C30	H49	1.081428

Total SCF energy

	Value	Units
Total Energy	-11427.11221711	Eh
Nuclear Repulsion	5537.63148349	Eh
Electronic Energy	-16964.74370060	Eh
One Electron Energy	-26905.63732905	Eh
Two Electron Energy	9940.89362845	Eh
Potential Energy	-22834.85740379	Eh
Kinetic Energy	11407.74518668	Eh
Virial Ratio	2.00169771
Dispersion correction	-0.030959146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-140.26671	140.45403	0.18733
y	104.81242	-103.17177	1.64064
z	-61.76559	61.94020	0.17461
μ [Debye]			4.22068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11221711	Eh
Final Single Point Energy	-11427.14317626
Nuclear Repulsion	5537.63148349	Eh
Dispersion correction	-0.030959146	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License