Tralomethrin_CONF71_gas

Title:	Tralomethrin_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443683
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_CONF71_gas
Br	3.243743	-3.069291	-0.939473
Br	3.781812	0.239531	-0.068172
Br	1.836891	-0.128287	2.367099
Br	4.358249	-1.959247	2.103807
O	-2.142610	-0.100472	1.011459
O	-0.988762	0.698268	-0.731530
O	-5.546185	2.893085	-2.839818
N	-4.279451	1.164383	3.200548
C	-0.171296	-2.363590	-0.923645
C	0.953434	-1.516253	-0.418810
C	-0.397351	-1.411537	0.238055
C	2.117927	-2.092339	0.331381
C	-0.246907	-3.833362	-0.578783
C	-0.719502	-2.053904	-2.295304
C	-1.166821	-0.160190	0.085231
C	2.970495	-1.065055	1.095304
C	-3.020628	1.008808	0.916102
C	-4.014525	0.862077	-0.212860
C	-3.716082	1.077038	2.203601
C	-4.299642	1.963213	-1.002132
C	-4.648672	-0.352976	-0.437859
C	-5.242584	1.855037	-2.017659
C	-5.565745	-0.454997	-1.471013
C	-5.873439	0.643190	-2.258324
C	-5.572136	4.164865	-2.335287
C	-4.945593	5.162075	-3.065987
C	-6.244473	4.465508	-1.157178
C	-4.997798	6.472654	-2.614707
C	-6.278677	5.777210	-0.712157
C	-5.657943	6.785275	-1.436193
H	1.206592	-0.683132	-1.067186
H	-0.525070	-1.897789	1.198587
H	1.786721	-2.832849	1.063571
H	0.324622	-4.428690	-1.290921
H	0.124013	-4.064464	0.419715
H	-1.284092	-4.168976	-0.619239
H	-0.162833	-2.619861	-3.043506
H	-1.768102	-2.347272	-2.367948
H	-0.648893	-1.000798	-2.555956
H	-2.455966	1.938727	0.788611
H	-3.783890	2.900740	-0.833957
H	-4.434998	-1.211206	0.185385
H	-6.062753	-1.397540	-1.657038
H	-6.598189	0.568934	-3.058090
H	-4.427619	4.909037	-3.981645
H	-6.739786	3.685362	-0.593077
H	-4.510884	7.251179	-3.186770
H	-6.801541	6.011340	0.205608
H	-5.691850	7.807483	-1.084923

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	1.958818
Br2	C16	1.927137
Br3	C16	1.944236
Br4	C16	1.934559
O5	C17	1.417925
O5	C15	1.346710
O6	C15	1.198229
O7	C22	1.358552
O7	C25	1.368448
N8	C19	1.148441
C9	C14	1.509266
C9	C13	1.511581
C9	C10	1.495947
C9	C11	1.518899
C10	H31	1.085620
C10	C11	1.505675
C10	C12	1.500235
C11	H32	1.084147
C11	C15	1.476925
C12	H33	1.092774
C12	C16	1.538104
C13	H36	1.090883
C13	H35	1.089949
C13	H34	1.090046
C14	H37	1.090868
C14	H38	1.091285
C14	H39	1.087179
C17	H40	1.095375
C17	C19	1.464911
C17	C18	1.511263
C18	C20	1.384465
C18	C21	1.388928
C20	H41	1.083162
C20	C22	1.390013
C21	H42	1.081965
C21	C23	1.385221
C22	C24	1.387253
C23	H43	1.081670
C23	C24	1.385839
C24	H44	1.081851
C25	C26	1.385968
C25	C27	1.389375
C26	H45	1.082014
C26	C28	1.387082
C27	C29	1.385560
C27	H46	1.082669
C28	C30	1.386513
C28	H47	1.081870
C29	C30	1.387708
C29	H48	1.081895
C30	H49	1.081411

Total SCF energy

	Value	Units
Total Energy	-11427.11358606	Eh
Nuclear Repulsion	5461.90187922	Eh
Electronic Energy	-16889.01546528	Eh
One Electron Energy	-26754.35953972	Eh
Two Electron Energy	9865.34407444	Eh
Potential Energy	-22834.86010703	Eh
Kinetic Energy	11407.74652097	Eh
Virial Ratio	2.00169771
Dispersion correction	-0.029230144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-172.02804	171.73205	-0.29599
y	53.24465	-53.71860	-0.47394
z	-51.11307	50.13991	-0.97316
μ [Debye]			2.85235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11358606	Eh
Final Single Point Energy	-11427.14281621
Nuclear Repulsion	5461.90187922	Eh
Dispersion correction	-0.029230144	Eh

Report data

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