Tralomethrin_CONF32_gas

Title:	Tralomethrin_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414567
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_CONF32_gas
Br	3.648804	-2.897915	-0.529355
Br	1.792189	-0.495776	-2.168882
Br	0.822610	0.609003	0.603773
Br	3.882738	0.498516	-0.038492
O	-1.840541	-2.365396	-0.008908
O	-2.132096	-1.723903	2.114405
O	-3.669550	2.805866	0.999466
N	-3.914544	-3.104754	-2.467555
C	0.692760	-3.810385	1.113325
C	0.970348	-2.585264	0.301165
C	0.002059	-2.504528	1.455019
C	2.264440	-1.829743	0.352949
C	1.690903	-4.296414	2.138889
C	-0.051327	-4.939383	0.442904
C	-1.423916	-2.165151	1.254079
C	2.203092	-0.428743	-0.281640
C	-3.095961	-1.791658	-0.362705
C	-2.922349	-0.319474	-0.643895
C	-3.546239	-2.530739	-1.543615
C	-3.418209	0.608289	0.256559
C	-2.193680	0.095181	-1.753112
C	-3.186630	1.963626	0.050075
C	-1.963172	1.445139	-1.943966
C	-2.449856	2.386876	-1.048713
C	-3.931389	4.113238	0.694838
C	-3.377094	5.089699	1.507099
C	-4.774760	4.457782	-0.353682
C	-3.675503	6.423601	1.271009
C	-5.056170	5.794727	-0.585295
C	-4.510590	6.781659	0.223980
H	0.515942	-2.602848	-0.683264
H	0.370032	-2.046329	2.366308
H	2.602590	-1.694543	1.383632
H	2.434832	-4.945910	1.677711
H	2.222580	-3.486585	2.638327
H	1.179005	-4.869835	2.912841
H	-0.743839	-4.602269	-0.324575
H	0.661927	-5.613762	-0.032915
H	-0.615890	-5.517606	1.175978
H	-3.831375	-1.944478	0.432933
H	-3.968221	0.291349	1.133279
H	-1.803815	-0.626749	-2.459005
H	-1.384561	1.775978	-2.795619
H	-2.249606	3.437957	-1.208908
H	-2.725933	4.800775	2.321457
H	-5.212119	3.689493	-0.978660
H	-3.247111	7.185402	1.908690
H	-5.714776	6.064593	-1.400085
H	-4.739511	7.822738	0.041402

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	1.958549
Br2	C16	1.932619
Br3	C16	1.940774
Br4	C16	1.933944
O5	C15	1.344920
O5	C17	1.424931
O6	C15	1.198491
O7	C22	1.357911
O7	C25	1.367691
N8	C19	1.148393
C9	C11	1.516273
C9	C13	1.511388
C9	C10	1.495854
C9	C14	1.509227
C10	C11	1.508470
C10	H31	1.084387
C10	C12	1.499389
C11	H32	1.084342
C11	C15	1.479513
C12	H33	1.093129
C12	C16	1.539243
C13	H35	1.089927
C13	H34	1.089936
C13	H36	1.090804
C14	H38	1.090835
C14	H37	1.087310
C14	H39	1.091087
C17	C18	1.508819
C17	C19	1.464083
C17	H40	1.094179
C18	C21	1.390417
C18	C20	1.384716
C20	C22	1.390397
C20	H41	1.082406
C21	C23	1.382731
C21	H42	1.082341
C22	C24	1.388997
C23	H43	1.081461
C23	C24	1.387519
C24	H44	1.081912
C25	C26	1.385816
C25	C27	1.389021
C26	H45	1.081974
C26	C28	1.387112
C27	C29	1.385734
C27	H46	1.082658
C28	C30	1.386306
C28	H47	1.081895
C29	C30	1.388027
C29	H48	1.081884
C30	H49	1.081474

Total SCF energy

	Value	Units
Total Energy	-11427.11133282	Eh
Nuclear Repulsion	5804.38792696	Eh
Electronic Energy	-17231.49925977	Eh
One Electron Energy	-27439.39307720	Eh
Two Electron Energy	10207.89381742	Eh
Potential Energy	-22834.84582250	Eh
Kinetic Energy	11407.73448968	Eh
Virial Ratio	2.00169857
Dispersion correction	-0.033214948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-115.91013	116.43132	0.52119
y	15.41697	-14.65473	0.76224
z	24.06818	-23.40520	0.66297
μ [Debye]			2.88936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11133282	Eh
Final Single Point Energy	-11427.14454777
Nuclear Repulsion	5804.38792696	Eh
Dispersion correction	-0.033214948	Eh

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