Tralomethrin_CONF72_gas

Title:	Tralomethrin_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407717
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_CONF72_gas
Br	3.118568	-3.167341	-0.999066
Br	3.835425	0.133417	-0.233499
Br	2.017635	-0.112122	2.316936
Br	4.446818	-2.044954	1.951103
O	-2.093960	0.048161	1.063695
O	-0.922778	0.777303	-0.698472
O	-5.589041	2.915279	-2.833782
N	-4.249832	1.421185	3.176327
C	-0.254553	-2.326973	-0.813642
C	0.928454	-1.510272	-0.396833
C	-0.381317	-1.322704	0.319261
C	2.105773	-2.116746	0.308216
C	-0.373941	-3.778318	-0.409285
C	-0.857630	-2.043054	-2.167921
C	-1.117812	-0.055116	0.140735
C	3.041286	-1.113272	1.002660
C	-2.965707	1.155719	0.916863
C	-3.956777	0.961347	-0.208370
C	-3.671277	1.284874	2.193737
C	-4.288578	2.045562	-1.002826
C	-4.547953	-0.277661	-0.418741
C	-5.237162	1.896084	-2.007946
C	-5.469117	-0.420654	-1.443568
C	-5.824372	0.659705	-2.235081
C	-5.659659	4.191066	-2.344113
C	-5.121881	5.205958	-3.120177
C	-6.291062	4.478959	-1.140266
C	-5.220268	6.520104	-2.687998
C	-6.371152	5.795446	-0.714999
C	-5.838189	6.820390	-1.483613
H	1.183442	-0.713568	-1.088693
H	-0.486426	-1.765676	1.303194
H	1.783177	-2.826710	1.073774
H	-1.424223	-4.072950	-0.395569
H	0.143535	-4.423114	-1.119721
H	0.028226	-3.986801	0.582089
H	-0.743561	-1.006738	-2.476314
H	-0.371402	-2.667794	-2.918397
H	-1.922872	-2.280129	-2.175789
H	-2.397199	2.077262	0.750959
H	-3.806798	3.002743	-0.844668
H	-4.298750	-1.122702	0.209080
H	-5.932659	-1.382176	-1.618564
H	-6.553518	0.553404	-3.027161
H	-4.636522	4.963189	-4.056224
H	-6.718778	3.686251	-0.539689
H	-4.802837	7.311755	-3.295822
H	-6.860879	6.019063	0.223448
H	-5.907428	7.845713	-1.146856

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	1.959206
Br2	C16	1.926909
Br3	C16	1.943575
Br4	C16	1.934708
O5	C17	1.417105
O5	C15	1.347363
O6	C15	1.198010
O7	C22	1.358154
O7	C25	1.368355
N8	C19	1.148386
C9	C13	1.511344
C9	C14	1.509432
C9	C10	1.496742
C9	C11	1.519241
C10	H31	1.085554
C10	C11	1.504484
C10	C12	1.500328
C11	H32	1.084157
C11	C15	1.476847
C12	H33	1.092793
C12	C16	1.537660
C13	H36	1.089966
C13	H34	1.090912
C13	H35	1.090075
C14	H39	1.091333
C14	H38	1.090840
C14	H37	1.087230
C17	H40	1.095430
C17	C19	1.464554
C17	C18	1.512002
C18	C20	1.384476
C18	C21	1.388843
C20	H41	1.083200
C20	C22	1.390116
C21	H42	1.081830
C21	C23	1.385374
C22	C24	1.387458
C23	H43	1.081674
C23	C24	1.385595
C24	H44	1.081825
C25	C26	1.386177
C25	C27	1.389532
C26	H45	1.081986
C26	C28	1.386881
C27	C29	1.385787
C27	H46	1.082599
C28	C30	1.386557
C28	H47	1.081855
C29	C30	1.387562
C29	H48	1.081906
C30	H49	1.081428

Total SCF energy

	Value	Units
Total Energy	-11427.11342288	Eh
Nuclear Repulsion	5454.23469288	Eh
Electronic Energy	-16881.34811575	Eh
One Electron Energy	-26738.98169141	Eh
Two Electron Energy	9857.63357566	Eh
Potential Energy	-22834.86124597	Eh
Kinetic Energy	11407.74782310	Eh
Virial Ratio	2.00169758
Dispersion correction	-0.029384502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-174.81034	174.48148	-0.32886
y	56.53150	-57.04095	-0.50945
z	-47.08635	46.16860	-0.91775
μ [Debye]			2.79593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11342288	Eh
Final Single Point Energy	-11427.14280738
Nuclear Repulsion	5454.23469288	Eh
Dispersion correction	-0.029384502	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License