Tralomethrin_CONF50_gas

Title:	Tralomethrin_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407736
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_CONF50_gas
Br	3.456156	-1.618036	-1.469078
Br	3.161273	1.008106	0.763526
Br	1.416630	-0.832768	2.625050
Br	4.314734	-1.705254	1.854076
O	-2.569384	-1.165093	0.826641
O	-1.534347	0.618249	-0.044906
O	-5.491260	2.771646	-2.290494
N	-5.237360	-1.763564	2.671133
C	-0.016128	-1.791429	-1.492213
C	0.863830	-1.021035	-0.556983
C	-0.464277	-1.524700	-0.066071
C	2.145490	-1.581924	-0.014131
C	0.276616	-3.235826	-1.824531
C	-0.637631	-1.038767	-2.643926
C	-1.537908	-0.550639	0.223721
C	2.726977	-0.821186	1.190006
C	-3.733375	-0.375716	1.047109
C	-4.464431	-0.082608	-0.241230
C	-4.565450	-1.162378	1.959977
C	-4.635120	1.233431	-0.638369
C	-4.927946	-1.127487	-1.030397
C	-5.264317	1.509489	-1.846202
C	-5.567190	-0.839804	-2.224796
C	-5.731032	0.471478	-2.641170
C	-4.628903	3.792440	-2.002088
C	-3.248455	3.633850	-2.013061
C	-5.194617	5.034488	-1.753896
C	-2.440375	4.732611	-1.763571
C	-4.373355	6.125902	-1.519253
C	-2.994154	5.980379	-1.517903
H	0.895310	0.045269	-0.757285
H	-0.470340	-2.399440	0.574864
H	2.020181	-2.621396	0.299769
H	-0.646009	-3.741635	-2.112811
H	0.971984	-3.308845	-2.660688
H	0.699671	-3.796022	-0.990661
H	0.026440	-1.081205	-3.508198
H	-1.589627	-1.488485	-2.931286
H	-0.818080	0.009697	-2.418144
H	-3.472625	0.562342	1.548311
H	-4.261649	2.037188	-0.017022
H	-4.800839	-2.154989	-0.714144
H	-5.938637	-1.644669	-2.844527
H	-6.222982	0.698920	-3.577561
H	-2.801044	2.667125	-2.205136
H	-6.271585	5.138993	-1.752745
H	-1.365964	4.606344	-1.766091
H	-4.817826	7.093806	-1.329214
H	-2.355524	6.832076	-1.327637

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	1.958576
Br2	C16	1.927902
Br3	C16	1.943321
Br4	C16	1.934822
O5	C17	1.423586
O5	C15	1.343506
O6	C15	1.199363
O7	C25	1.367062
O7	C22	1.357180
N8	C19	1.148316
C9	C13	1.510767
C9	C11	1.518507
C9	C10	1.497494
C9	C14	1.509705
C10	H31	1.085411
C10	C11	1.502844
C10	C12	1.500646
C11	H32	1.084437
C11	C15	1.478329
C12	H33	1.093041
C12	C16	1.538439
C13	H36	1.090016
C13	H35	1.089966
C13	H34	1.090956
C14	H37	1.090760
C14	H39	1.087573
C14	H38	1.091384
C17	C18	1.510024
C17	H40	1.095056
C17	C19	1.464416
C18	C20	1.385212
C18	C21	1.389029
C20	H41	1.082395
C20	C22	1.389589
C21	C23	1.384913
C21	H42	1.082558
C22	C24	1.388259
C23	C24	1.385522
C23	H43	1.081595
C24	H44	1.081930
C25	C27	1.387197
C25	C26	1.389571
C26	C28	1.386548
C26	H45	1.082417
C27	C29	1.385898
C27	H46	1.082027
C28	H47	1.081808
C28	C30	1.387065
C29	C30	1.386858
C29	H48	1.081900
C30	H49	1.081405

Total SCF energy

	Value	Units
Total Energy	-11427.11342513	Eh
Nuclear Repulsion	5570.05857182	Eh
Electronic Energy	-16997.17199695	Eh
One Electron Energy	-26970.45398443	Eh
Two Electron Energy	9973.28198748	Eh
Potential Energy	-22834.85485117	Eh
Kinetic Energy	11407.74142604	Eh
Virial Ratio	2.00169815
Dispersion correction	-0.030307955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-153.01736	153.38395	0.36659
y	35.53356	-35.48788	0.04567
z	-60.92228	59.70729	-1.21499
μ [Debye]			3.22786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11342513	Eh
Final Single Point Energy	-11427.14373308
Nuclear Repulsion	5570.05857182	Eh
Dispersion correction	-0.030307955	Eh

Report data

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