Tralomethrin_CONF104_gas

Title:	Tralomethrin_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406519
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_CONF104_gas
Br	3.974628	-0.646498	1.542963
Br	2.022761	-3.486618	1.732442
Br	0.885948	-2.845435	-1.126068
Br	3.964787	-3.210780	-0.727742
O	-1.926563	0.175221	-0.890587
O	-1.700547	-0.343729	1.276322
O	-4.501349	4.659599	-1.582432
N	-4.175580	-0.693019	-3.154372
C	1.056427	1.129410	0.897389
C	1.248515	-0.352599	0.895267
C	0.218906	0.257342	-0.022320
C	2.477678	-1.004135	0.330955
C	2.043896	2.041335	0.206533
C	0.459418	1.749075	2.136919
C	-1.212266	-0.009865	0.232352
C	2.358582	-2.519161	0.099260
C	-3.339166	0.025837	-0.786114
C	-3.991355	1.307142	-0.328885
C	-3.795157	-0.371489	-2.119656
C	-3.955822	2.429101	-1.146625
C	-4.582971	1.371319	0.923917
C	-4.529520	3.615013	-0.713869
C	-5.160473	2.560312	1.343113
C	-5.142183	3.683552	0.534007
C	-4.485002	5.942203	-1.108128
C	-5.387022	6.843735	-1.650990
C	-3.561741	6.352889	-0.154646
C	-5.361664	8.167330	-1.236948
C	-3.554086	7.675659	0.257734
C	-4.451898	8.587717	-0.278826
H	0.836773	-0.852508	1.766433
H	0.475693	0.333495	-1.072821
H	2.754256	-0.558232	-0.627674
H	2.869942	2.292410	0.871629
H	2.468189	1.615241	-0.702694
H	1.549186	2.971196	-0.077354
H	-0.067409	2.672980	1.892779
H	-0.237409	1.090682	2.648532
H	1.259241	1.996554	2.836296
H	-3.589005	-0.783067	-0.092809
H	-3.498538	2.391740	-2.128282
H	-4.589739	0.503431	1.569418
H	-5.635278	2.614567	2.313375
H	-5.605616	4.601586	0.870608
H	-6.095843	6.507592	-2.396160
H	-2.852558	5.647357	0.259176
H	-6.063993	8.870978	-1.663837
H	-2.834780	7.995811	0.999824
H	-4.438416	9.619406	0.045259

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	1.959012
Br2	C16	1.927701
Br3	C16	1.943331
Br4	C16	1.934467
O5	C15	1.343677
O5	C17	1.424316
O6	C15	1.199899
O7	C25	1.367591
O7	C22	1.358807
N8	C19	1.148364
C9	C11	1.519147
C9	C14	1.508920
C9	C13	1.511286
C9	C10	1.494407
C10	C11	1.508008
C10	C12	1.501262
C10	H31	1.085528
C11	H32	1.084108
C11	C15	1.478009
C12	C16	1.537261
C12	H33	1.092838
C13	H34	1.089836
C13	H35	1.090080
C13	H36	1.090858
C14	H37	1.091216
C14	H39	1.090913
C14	H38	1.086645
C17	C18	1.508692
C17	C19	1.464285
C17	H40	1.094266
C18	C21	1.386954
C18	C20	1.388796
C20	C22	1.386649
C20	H41	1.083584
C21	H42	1.081641
C21	C23	1.386700
C22	C24	1.391851
C23	C24	1.384433
C23	H43	1.081569
C24	H44	1.082061
C25	C27	1.389317
C25	C26	1.386037
C26	C28	1.387075
C26	H45	1.081988
C27	H46	1.082573
C27	C29	1.385582
C28	H47	1.081952
C28	C30	1.386505
C29	C30	1.387737
C29	H48	1.081941
C30	H49	1.081478

Total SCF energy

	Value	Units
Total Energy	-11427.11457526	Eh
Nuclear Repulsion	5439.31685103	Eh
Electronic Energy	-16866.43142629	Eh
One Electron Energy	-26709.15280382	Eh
Two Electron Energy	9842.72137753	Eh
Potential Energy	-22834.85120145	Eh
Kinetic Energy	11407.73662620	Eh
Virial Ratio	2.00169867
Dispersion correction	-0.028703315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-131.74785	131.91245	0.16461
y	151.17206	-149.37005	1.80200
z	-5.29340	6.42736	1.13396
μ [Debye]			5.42791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11457526	Eh
Final Single Point Energy	-11427.14327857
Nuclear Repulsion	5439.31685103	Eh
Dispersion correction	-0.028703315	Eh

Report data

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