Tralomethrin_CONF24_gas

Title:	Tralomethrin_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464608
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_CONF24_gas
Br	3.374728	-2.867365	-0.554810
Br	1.331827	-0.843474	-2.433022
Br	0.825286	0.960199	0.080611
Br	3.749039	0.535929	-0.964046
O	-1.946415	-1.858026	0.839049
O	-1.693942	-0.537464	2.628181
O	-2.626511	3.600637	-0.086849
N	-4.632826	-3.065646	-0.648801
C	0.714819	-3.179311	1.702418
C	0.882805	-2.182817	0.600735
C	0.170665	-1.774999	1.870174
C	2.185832	-1.531848	0.243324
C	1.872800	-3.524215	2.611035
C	-0.196079	-4.355883	1.447666
C	-1.237426	-1.327354	1.850283
C	2.039495	-0.331432	-0.709123
C	-3.191441	-1.235141	0.531718
C	-2.947199	-0.036735	-0.351417
C	-3.993528	-2.264006	-0.131625
C	-2.984010	1.232569	0.209186
C	-2.583161	-0.212711	-1.680017
C	-2.663537	2.334297	-0.576125
C	-2.261134	0.893184	-2.448583
C	-2.302973	2.166060	-1.906218
C	-3.457034	3.967813	0.935904
C	-2.894889	4.635536	2.012061
C	-4.825567	3.736454	0.880633
C	-3.712450	5.081206	3.039717
C	-5.629402	4.176599	1.920050
C	-5.078803	4.849442	3.001776
H	0.236969	-2.362992	-0.251769
H	0.741242	-1.168291	2.564673
H	2.701761	-1.168593	1.135821
H	2.471544	-4.329323	2.185612
H	2.537907	-2.681561	2.799700
H	1.496897	-3.861009	3.578053
H	0.383644	-5.176962	1.023727
H	-0.638956	-4.709499	2.380020
H	-1.004447	-4.134845	0.755832
H	-3.711870	-0.937695	1.446826
H	-3.239488	1.356939	1.253804
H	-2.553988	-1.202747	-2.116870
H	-1.977103	0.764697	-3.484071
H	-2.051813	3.032741	-2.503002
H	-1.827070	4.808469	2.035222
H	-5.260470	3.223834	0.031961
H	-3.273934	5.606131	3.877894
H	-6.695553	3.997430	1.878308
H	-5.712150	5.194072	3.807730

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	1.958085
Br2	C16	1.932565
Br3	C16	1.940694
Br4	C16	1.933867
O5	C15	1.344200
O5	C17	1.425667
O6	C15	1.198941
O7	C25	1.367703
O7	C22	1.358079
N8	C19	1.148390
C9	C13	1.511775
C9	C10	1.494967
C9	C14	1.509621
C9	C11	1.515367
C10	H31	1.084588
C10	C12	1.499794
C10	C11	1.511600
C11	C15	1.477668
C11	H32	1.084427
C12	H33	1.093018
C12	C16	1.539340
C13	H35	1.089967
C13	H34	1.089806
C13	H36	1.090806
C14	H37	1.090859
C14	H39	1.086716
C14	H38	1.091086
C17	C18	1.508562
C17	H40	1.093958
C17	C19	1.463534
C18	C20	1.388079
C18	C21	1.388765
C20	H41	1.082573
C20	C22	1.390403
C21	H42	1.082526
C21	C23	1.384702
C22	C24	1.388329
C23	H43	1.081396
C23	C24	1.384241
C24	H44	1.081836
C25	C27	1.389052
C25	C26	1.385632
C26	C28	1.386760
C26	H45	1.081980
C27	C29	1.385737
C27	H46	1.082665
C28	H47	1.081843
C28	C30	1.386389
C29	C30	1.387807
C29	H48	1.081907
C30	H49	1.081416

Total SCF energy

	Value	Units
Total Energy	-11427.11087901	Eh
Nuclear Repulsion	5893.02465899	Eh
Electronic Energy	-17320.13553800	Eh
One Electron Energy	-27616.72395602	Eh
Two Electron Energy	10296.58841802	Eh
Potential Energy	-22834.85304581	Eh
Kinetic Energy	11407.74216680	Eh
Virial Ratio	2.00169786
Dispersion correction	-0.034215014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-110.72344	111.21743	0.49398
y	14.99402	-14.51870	0.47532
z	55.24063	-54.52966	0.71097
μ [Debye]			2.51037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11087901	Eh
Final Single Point Energy	-11427.14509402
Nuclear Repulsion	5893.02465899	Eh
Dispersion correction	-0.034215014	Eh

Report data

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