Tralomethrin_CONF76_gas

Title:	Tralomethrin_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406466
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_CONF76_gas
Br	3.594039	-2.490233	-0.983159
Br	3.528548	0.552855	0.655049
Br	1.296916	-0.571939	2.561991
Br	4.057126	-2.023865	2.380284
O	-2.355949	-0.587643	0.604823
O	-1.074715	0.711013	-0.689827
O	-5.015295	3.019148	-3.146202
N	-4.815759	-0.080348	2.749029
C	0.155248	-2.105256	-1.462461
C	1.061165	-1.323919	-0.566281
C	-0.378565	-1.518792	-0.167791
C	2.159278	-1.956065	0.237378
C	0.225814	-3.613846	-1.509874
C	-0.204049	-1.489458	-2.792790
C	-1.265415	-0.337715	-0.141276
C	2.734119	-1.061105	1.347966
C	-3.313248	0.460300	0.680631
C	-4.144266	0.567290	-0.575283
C	-4.149398	0.142205	1.840570
C	-4.188699	1.771963	-1.257514
C	-4.843216	-0.538441	-1.044068
C	-4.958654	1.878967	-2.409890
C	-5.589379	-0.424766	-2.204972
C	-5.657669	0.779815	-2.887309
C	-5.003734	4.239016	-2.528644
C	-5.784469	4.504834	-1.410477
C	-4.223028	5.233957	-3.097042
C	-5.771420	5.777672	-0.861755
C	-4.228814	6.505624	-2.544304
C	-4.997404	6.782620	-1.423746
H	1.293245	-0.330087	-0.936204
H	-0.587879	-2.249817	0.605050
H	1.817634	-2.877038	0.716386
H	0.977150	-3.943483	-2.227342
H	0.465579	-4.066318	-0.547650
H	-0.736964	-4.019318	-1.823856
H	0.532420	-1.786675	-3.540523
H	-1.181292	-1.838888	-3.129995
H	-0.228866	-0.403003	-2.765457
H	-2.819284	1.417619	0.877399
H	-3.615043	2.618857	-0.902023
H	-4.811636	-1.477632	-0.506845
H	-6.137928	-1.278741	-2.578866
H	-6.246548	0.874942	-3.789955
H	-6.402998	3.730678	-0.974500
H	-3.622401	5.008970	-3.968400
H	-6.380206	5.984699	0.008358
H	-3.621268	7.281509	-2.990923
H	-4.996406	7.774346	-0.992513

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	1.957954
Br2	C16	1.927724
Br3	C16	1.943886
Br4	C16	1.934667
O5	C17	1.421391
O5	C15	1.344765
O6	C15	1.198793
O7	C25	1.367329
O7	C22	1.358446
N8	C19	1.148418
C9	C11	1.518245
C9	C13	1.510984
C9	C14	1.509330
C9	C10	1.494761
C10	C11	1.506517
C10	H31	1.085544
C10	C12	1.500443
C11	C15	1.477210
C11	H32	1.084202
C12	H33	1.092868
C12	C16	1.537791
C13	H34	1.089920
C13	H36	1.090841
C13	H35	1.089997
C14	H39	1.087082
C14	H38	1.091244
C14	H37	1.090793
C17	H40	1.095070
C17	C19	1.464851
C17	C18	1.509754
C18	C21	1.389580
C18	C20	1.385154
C20	C22	1.390054
C20	H41	1.082906
C21	H42	1.082444
C21	C23	1.384695
C22	C24	1.387331
C23	C24	1.386096
C23	H43	1.081654
C24	H44	1.081942
C25	C27	1.386537
C25	C26	1.389426
C26	C28	1.386139
C26	H45	1.082576
C27	H46	1.081960
C27	C29	1.386611
C28	C30	1.387391
C28	H47	1.081932
C29	C30	1.386762
C29	H48	1.081933
C30	H49	1.081427

Total SCF energy

	Value	Units
Total Energy	-11427.11404566	Eh
Nuclear Repulsion	5485.67113300	Eh
Electronic Energy	-16912.78517866	Eh
One Electron Energy	-26801.96905838	Eh
Two Electron Energy	9889.18387972	Eh
Potential Energy	-22834.85865055	Eh
Kinetic Energy	11407.74460489	Eh
Virial Ratio	2.00169792
Dispersion correction	-0.029069528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-159.47901	159.41473	-0.06428
y	51.59495	-51.78973	-0.19479
z	-69.70552	68.53800	-1.16752
μ [Debye]			3.01306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11404566	Eh
Final Single Point Energy	-11427.14311519
Nuclear Repulsion	5485.671133	Eh
Dispersion correction	-0.029069528	Eh

Report data

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