Tralomethrin_CONF15_gas

Title:	Tralomethrin_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407763
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_CONF15_gas
Br	3.871878	-1.027937	0.331090
Br	1.685410	1.609500	0.475994
Br	-0.494983	-0.269571	1.721309
Br	2.262175	0.093828	3.169380
O	-2.181640	-2.788120	-0.769406
O	-1.282504	-1.236141	-2.108946
O	-3.731269	2.629759	-0.626683
N	-4.216435	-2.202706	-3.498307
C	1.404349	-2.788405	-1.421926
C	1.254956	-1.530696	-0.629769
C	0.119518	-2.525768	-0.662633
C	1.958168	-1.264243	0.667869
C	2.237528	-3.936663	-0.902080
C	1.449534	-2.656167	-2.924710
C	-1.149574	-2.094836	-1.284112
C	1.415506	-0.044814	1.435832
C	-3.495997	-2.289414	-0.989529
C	-3.714868	-1.003207	-0.228730
C	-3.849024	-2.213082	-2.410341
C	-3.666366	0.234587	-0.848889
C	-3.894282	-1.093626	1.148371
C	-3.768664	1.389126	-0.079917
C	-4.020988	0.062733	1.900532
C	-3.948239	1.306561	1.293658
C	-2.917768	2.876524	-1.701400
C	-3.424691	3.675890	-2.713792
C	-1.617517	2.393141	-1.761827
C	-2.618894	3.995982	-3.795985
C	-0.828909	2.710237	-2.855832
C	-1.322104	3.511459	-3.875193
H	1.095671	-0.648325	-1.241923
H	-0.010313	-3.140604	0.220957
H	1.877967	-2.123201	1.339205
H	3.281537	-3.818740	-1.191520
H	2.205121	-4.037811	0.182932
H	1.876843	-4.875466	-1.324635
H	2.479172	-2.491275	-3.244972
H	1.095115	-3.571048	-3.401947
H	0.846872	-1.831162	-3.296454
H	-4.137943	-3.064548	-0.563778
H	-3.533806	0.304543	-1.920846
H	-3.936078	-2.061674	1.632150
H	-4.168345	-0.001824	2.970267
H	-4.029483	2.214746	1.875746
H	-4.440323	4.043211	-2.648648
H	-1.221388	1.771093	-0.969921
H	-3.014237	4.620188	-4.586273
H	0.181150	2.325678	-2.905750
H	-0.700306	3.755080	-4.725867

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	1.957434
Br2	C16	1.931552
Br3	C16	1.944732
Br4	C16	1.934233
O5	C17	1.422918
O5	C15	1.345632
O6	C15	1.198073
O7	C22	1.356290
O7	C25	1.370290
N8	C19	1.148376
C9	C14	1.509267
C9	C11	1.515353
C9	C13	1.510935
C9	C10	1.493875
C10	H31	1.085672
C10	C12	1.499790
C10	C11	1.510122
C11	H32	1.084256
C11	C15	1.477340
C12	C16	1.539888
C12	H33	1.093130
C13	H34	1.089787
C13	H35	1.090198
C13	H36	1.090870
C14	H39	1.087211
C14	H37	1.090831
C14	H38	1.091043
C17	H40	1.092791
C17	C19	1.466002
C17	C18	1.510314
C18	C21	1.391680
C18	C20	1.385310
C20	H41	1.082385
C20	C22	1.390950
C21	H42	1.083008
C21	C23	1.385268
C22	C24	1.387722
C23	H43	1.081765
C23	C24	1.385892
C24	H44	1.081770
C25	C27	1.388511
C25	C26	1.385963
C26	H45	1.081978
C26	C28	1.386690
C27	H46	1.082117
C27	C29	1.385388
C28	H47	1.081889
C28	C30	1.386615
C29	H48	1.081941
C29	C30	1.387190
C30	H49	1.081494

Total SCF energy

	Value	Units
Total Energy	-11427.11077834	Eh
Nuclear Repulsion	6005.53005392	Eh
Electronic Energy	-17432.64083226	Eh
One Electron Energy	-27841.84635306	Eh
Two Electron Energy	10409.20552080	Eh
Potential Energy	-22834.83426752	Eh
Kinetic Energy	11407.72348918	Eh
Virial Ratio	2.00169949
Dispersion correction	-0.035611389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.98644	82.50869	0.52224
y	-17.06769	16.26140	-0.80628
z	-73.73318	74.90275	1.16957
μ [Debye]			3.84704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11077834	Eh
Final Single Point Energy	-11427.14638973
Nuclear Repulsion	6005.53005392	Eh
Dispersion correction	-0.035611389	Eh

Report data

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