Tralomethrin_CONF23_gas

Title:	Tralomethrin_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464607
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF23_gas
Br	3.444696	-2.952538	-0.452991
Br	1.476117	-1.052115	-2.536594
Br	0.864714	0.897458	-0.162610
Br	3.830296	0.420023	-1.059480
O	-1.925070	-1.859957	0.702511
O	-1.733295	-0.518676	2.483956
O	-2.791776	3.600427	-0.182128
N	-4.538367	-3.114357	-0.874157
C	0.708245	-3.155575	1.698114
C	0.907063	-2.208671	0.557685
C	0.162281	-1.744647	1.787135
C	2.221736	-1.574964	0.210470
C	1.836538	-3.462355	2.656515
C	-0.199324	-4.340220	1.468679
C	-1.248391	-1.310030	1.724922
C	2.112620	-0.435555	-0.819619
C	-3.176610	-1.264503	0.369101
C	-2.941521	-0.047097	-0.489921
C	-3.933019	-2.304431	-0.329772
C	-3.048454	1.211989	0.085614
C	-2.521597	-0.192548	-1.804860
C	-2.743961	2.336305	-0.673106
C	-2.212495	0.936063	-2.546125
C	-2.323542	2.198334	-1.990520
C	-3.527697	3.870146	0.941057
C	-4.904662	3.691962	0.950593
C	-2.869841	4.374642	2.050545
C	-5.622270	4.020404	2.089674
C	-3.600636	4.708451	3.181634
C	-4.974945	4.528723	3.207376
H	0.286060	-2.428489	-0.303950
H	0.715345	-1.107654	2.468706
H	2.701009	-1.154672	1.098483
H	2.441310	-4.292265	2.291825
H	2.502719	-2.615673	2.821966
H	1.428751	-3.746846	3.627520
H	-0.991634	-4.145652	0.750618
H	0.388192	-5.177780	1.090110
H	-0.663686	-4.657160	2.403882
H	-3.729787	-0.994495	1.273582
H	-3.347250	1.308501	1.121279
H	-2.436999	-1.174890	-2.251510
H	-1.881725	0.833056	-3.570500
H	-2.083540	3.081785	-2.567078
H	-5.409838	3.305390	0.074483
H	-1.796502	4.508046	2.022175
H	-6.695464	3.883990	2.100043
H	-3.088780	5.105437	4.048094
H	-5.540654	4.786718	4.092284

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	1.957938
Br2	C16	1.932171
Br3	C16	1.940581
Br4	C16	1.933897
O5	C15	1.343740
O5	C17	1.425510
O6	C15	1.198960
O7	C25	1.369625
O7	C22	1.356964
N8	C19	1.148382
C9	C11	1.515493
C9	C13	1.511850
C9	C10	1.495571
C9	C14	1.509869
C10	C11	1.510485
C10	H31	1.084610
C10	C12	1.500169
C11	C15	1.477416
C11	H32	1.084518
C12	H33	1.093122
C12	C16	1.539884
C13	H35	1.089973
C13	H34	1.089724
C13	H36	1.090906
C14	H38	1.090870
C14	H37	1.086841
C14	H39	1.091186
C17	C18	1.508397
C17	H40	1.094073
C17	C19	1.463567
C18	C20	1.388515
C18	C21	1.388005
C20	H41	1.082218
C20	C22	1.390129
C21	H42	1.082427
C21	C23	1.385201
C22	C24	1.389737
C23	C24	1.383603
C23	H43	1.081371
C24	H44	1.081899
C25	C27	1.385011
C25	C26	1.388479
C26	C28	1.385764
C26	H45	1.082686
C27	C29	1.387390
C27	H46	1.081970
C28	C30	1.388047
C28	H47	1.081879
C29	C30	1.386250
C29	H48	1.081826
C30	H49	1.081504

Total SCF energy

	Value	Units
Total Energy	-11427.11116540	Eh
Nuclear Repulsion	5876.70806868	Eh
Electronic Energy	-17303.81923409	Eh
One Electron Energy	-27584.13455329	Eh
Two Electron Energy	10280.31531920	Eh
Potential Energy	-22834.85093891	Eh
Kinetic Energy	11407.73977351	Eh
Virial Ratio	2.00169809
Dispersion correction	-0.033983556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-112.87147	113.32716	0.45569
y	16.92667	-16.40187	0.52479
z	57.27366	-56.41111	0.86255
μ [Debye]			2.81561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1111654	Eh
Final Single Point Energy	-11427.14514896
Nuclear Repulsion	5876.70806868	Eh
Dispersion correction	-0.033983556	Eh

Report data

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