Tralomethrin_CONF53_gas

Title:	Tralomethrin_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407733
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_CONF53_gas
Br	3.732417	0.468805	0.147056
Br	2.433823	-1.406393	2.752753
Br	1.045639	-3.278148	0.645467
Br	4.150763	-2.899586	0.583926
O	-2.429429	-1.120527	-1.036240
O	-1.836158	-0.254776	0.939983
O	-3.935676	3.404579	-2.440529
N	-5.130566	-2.591874	-2.277950
C	0.473142	0.840290	-0.990852
C	0.973309	-0.110456	0.051747
C	-0.203667	-0.507040	-0.794312
C	2.283994	-0.831036	-0.074854
C	1.207870	1.018810	-2.298358
C	-0.184180	2.111784	-0.510599
C	-1.538196	-0.603552	-0.166166
C	2.476445	-1.990780	0.916598
C	-3.783683	-1.087739	-0.620192
C	-4.348776	0.315876	-0.610855
C	-4.516833	-1.932796	-1.565371
C	-3.903947	1.247847	-1.536113
C	-5.305754	0.663373	0.329148
C	-4.408319	2.538827	-1.503829
C	-5.824359	1.948651	0.332592
C	-5.380369	2.894712	-0.575620
C	-3.763232	4.722159	-2.118435
C	-3.150463	5.112456	-0.933711
C	-4.174612	5.666904	-3.045642
C	-2.960302	6.462048	-0.682178
C	-3.967659	7.013224	-2.785494
C	-3.367362	7.417186	-1.602692
H	0.720279	0.177852	1.067305
H	-0.034672	-1.215122	-1.598354
H	2.410174	-1.247657	-1.077425
H	1.676929	0.104080	-2.660484
H	0.511798	1.349963	-3.070320
H	1.985941	1.776294	-2.205304
H	-0.720475	1.984175	0.427358
H	0.577073	2.877625	-0.355960
H	-0.888429	2.490704	-1.253608
H	-3.892915	-1.527748	0.377283
H	-3.161990	0.992545	-2.282088
H	-5.641187	-0.059793	1.061397
H	-6.577334	2.222601	1.059032
H	-5.785241	3.897992	-0.558410
H	-2.823887	4.372160	-0.213937
H	-4.646925	5.343602	-3.963851
H	-2.484548	6.766519	0.240657
H	-4.286714	7.749523	-3.511068
H	-3.213851	8.468401	-1.400542

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	1.958765
Br2	C16	1.927379
Br3	C16	1.943717
Br4	C16	1.933892
O5	C15	1.348550
O5	C17	1.417101
O6	C15	1.197494
O7	C25	1.367296
O7	C22	1.360266
N8	C19	1.148399
C9	C14	1.509772
C9	C13	1.510386
C9	C10	1.497030
C9	C11	1.520525
C10	C12	1.501052
C10	C11	1.502786
C10	H31	1.085589
C11	H32	1.084630
C11	C15	1.478124
C12	H33	1.092997
C12	C16	1.537862
C13	H34	1.089900
C13	H35	1.090919
C13	H36	1.089879
C14	H38	1.090840
C14	H37	1.087961
C14	H39	1.091609
C17	C18	1.513127
C17	C19	1.464580
C17	H40	1.095671
C18	C21	1.385701
C18	C20	1.386559
C20	H41	1.082662
C20	C22	1.386385
C21	H42	1.082438
C21	C23	1.385966
C22	C24	1.390362
C23	C24	1.384560
C23	H43	1.081543
C24	H44	1.082030
C25	C26	1.389744
C25	C27	1.386178
C26	H45	1.082943
C26	C28	1.385940
C27	C29	1.386753
C27	H46	1.081994
C28	C30	1.387564
C28	H47	1.081975
C29	H48	1.081846
C29	C30	1.386565
C30	H49	1.081426

Total SCF energy

	Value	Units
Total Energy	-11427.11253699	Eh
Nuclear Repulsion	5539.58249902	Eh
Electronic Energy	-16966.69503601	Eh
One Electron Energy	-26909.50754603	Eh
Two Electron Energy	9942.81251002	Eh
Potential Energy	-22834.85632170	Eh
Kinetic Energy	11407.74378471	Eh
Virial Ratio	2.00169786
Dispersion correction	-0.030960313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-138.89578	139.09303	0.19725
y	109.43769	-107.76494	1.67275
z	-57.43291	57.65794	0.22503
μ [Debye]			4.31929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11253699	Eh
Final Single Point Energy	-11427.1434973
Nuclear Repulsion	5539.58249902	Eh
Dispersion correction	-0.030960313	Eh

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