Tralomethrin_CONF85_gas

Title:	Tralomethrin_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464653
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_CONF85_gas
Br	3.634745	-1.682117	-1.339979
Br	3.263413	0.674694	1.186940
Br	1.115217	-1.179719	2.526559
Br	3.995968	-2.274209	2.005192
O	-2.412909	-0.618220	0.575927
O	-1.226680	1.011551	-0.400379
O	-5.208179	2.715062	-2.968531
N	-4.499779	-0.576087	3.132217
C	0.172751	-1.429170	-1.815351
C	1.016330	-0.884180	-0.708662
C	-0.422258	-1.240549	-0.431583
C	2.134120	-1.663230	-0.080840
C	0.322444	-2.866354	-2.258369
C	-0.179854	-0.500116	-2.951457
C	-1.360373	-0.145712	-0.110594
C	2.607920	-1.135183	1.283293
C	-3.426621	0.321213	0.925996
C	-4.438521	0.463761	-0.184316
C	-4.026364	-0.191982	2.159060
C	-4.356078	1.563746	-1.027442
C	-5.397234	-0.518753	-0.397103
C	-5.250888	1.685164	-2.083904
C	-6.275531	-0.390798	-1.460697
C	-6.211730	0.706751	-2.302817
C	-4.745666	3.938966	-2.566322
C	-3.783138	4.555774	-3.349303
C	-5.256461	4.572429	-1.440419
C	-3.329023	5.819574	-3.001855
C	-4.785453	5.829881	-1.098046
C	-3.821530	6.457991	-1.874170
H	1.204699	0.182204	-0.783294
H	-0.614673	-2.162609	0.104407
H	1.854283	-2.709325	0.066777
H	1.127381	-2.964781	-2.986939
H	0.530422	-3.553538	-1.438175
H	-0.600144	-3.205160	-2.731532
H	0.587022	-0.569082	-3.724259
H	-1.132555	-0.784564	-3.400906
H	-0.249911	0.540394	-2.645295
H	-2.981796	1.294961	1.152485
H	-3.588706	2.310322	-0.868313
H	-5.468468	-1.372266	0.264895
H	-7.028481	-1.148332	-1.630942
H	-6.901750	0.813814	-3.129274
H	-3.399560	4.047734	-4.224135
H	-6.015951	4.090083	-0.838189
H	-2.579207	6.302115	-3.614484
H	-5.180871	6.323686	-0.220355
H	-3.459952	7.440415	-1.602753

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	1.958995
Br2	C16	1.927332
Br3	C16	1.943156
Br4	C16	1.935251
O5	C15	1.342537
O5	C17	1.425726
O6	C15	1.200461
O7	C25	1.368807
O7	C22	1.358337
N8	C19	1.148344
C9	C11	1.518034
C9	C13	1.511347
C9	C14	1.509374
C9	C10	1.494456
C10	H31	1.085462
C10	C11	1.507749
C10	C12	1.500178
C11	H32	1.083745
C11	C15	1.477079
C12	C16	1.537589
C12	H33	1.092893
C13	H35	1.090044
C13	H36	1.090798
C13	H34	1.090149
C14	H39	1.086878
C14	H37	1.090907
C14	H38	1.091125
C17	H40	1.094236
C17	C18	1.508991
C17	C19	1.464072
C18	C21	1.389152
C18	C20	1.388389
C20	H41	1.082385
C20	C22	1.389798
C21	H42	1.082497
C21	C23	1.385283
C22	C24	1.388680
C23	C24	1.384865
C23	H43	1.081561
C24	H44	1.081953
C25	C26	1.385630
C25	C27	1.389188
C26	C28	1.387130
C26	H45	1.081928
C27	H46	1.082665
C27	C29	1.385732
C28	C30	1.386295
C28	H47	1.081843
C29	C30	1.387818
C29	H48	1.081915
C30	H49	1.081463

Total SCF energy

	Value	Units
Total Energy	-11427.11489927	Eh
Nuclear Repulsion	5525.53166014	Eh
Electronic Energy	-16952.64655942	Eh
One Electron Energy	-26881.77680689	Eh
Two Electron Energy	9929.13024747	Eh
Potential Energy	-22834.86029459	Eh
Kinetic Energy	11407.74539531	Eh
Virial Ratio	2.00169793
Dispersion correction	-0.029137016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-153.41781	153.27416	-0.14365
y	55.41879	-55.35112	0.06767
z	-70.38739	68.94690	-1.44049
μ [Debye]			3.68360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11489927	Eh
Final Single Point Energy	-11427.14403629
Nuclear Repulsion	5525.53166014	Eh
Dispersion correction	-0.029137016	Eh

Report data

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