Tralomethrin_CONF69_gas

Title:	Tralomethrin_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403579
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_CONF69_gas
Br	3.459935	-1.829765	2.165232
Br	2.021852	-3.736321	-0.350429
Br	1.494276	-1.104874	-1.978829
Br	4.409583	-1.847117	-1.127938
O	-1.744814	0.754135	-0.567164
O	-1.939947	-1.175552	0.551117
O	-5.281208	4.209648	1.408187
N	-3.155955	1.912446	-3.328853
C	0.472029	0.006761	2.204815
C	0.944706	-0.998668	1.204870
C	0.054822	0.131057	0.750646
C	2.364757	-1.077134	0.726836
C	1.398053	1.091500	2.704761
C	-0.504159	-0.460195	3.256898
C	-1.301590	-0.199417	0.269155
C	2.561382	-1.897291	-0.559730
C	-3.063478	0.588199	-1.078204
C	-4.101628	1.087699	-0.104134
C	-3.099140	1.337065	-2.336554
C	-4.197423	2.449432	0.159992
C	-4.922892	0.181329	0.548004
C	-5.142510	2.902248	1.069437
C	-5.856873	0.645770	1.462653
C	-5.975287	1.998882	1.721557
C	-5.004640	5.201989	0.508185
C	-4.300235	6.301179	0.974950
C	-5.458584	5.157151	-0.803810
C	-4.050489	7.365287	0.121832
C	-5.190538	6.222499	-1.649021
C	-4.488585	7.329067	-1.193101
H	0.445665	-1.959727	1.280044
H	0.526477	0.948563	0.217554
H	2.771305	-0.081390	0.532177
H	1.991309	0.735614	3.547165
H	2.087757	1.456748	1.943939
H	0.813850	1.947450	3.045382
H	-1.154379	-1.259806	2.911466
H	0.047771	-0.829170	4.122588
H	-1.134814	0.364998	3.591227
H	-3.253085	-0.464204	-1.311107
H	-3.546328	3.151019	-0.348208
H	-4.827380	-0.878044	0.352860
H	-6.503684	-0.053936	1.974423
H	-6.707990	2.367626	2.427096
H	-3.961129	6.320507	2.002304
H	-6.015767	4.302928	-1.166502
H	-3.504518	8.224123	0.489123
H	-5.539472	6.185361	-2.672289
H	-4.287021	8.157378	-1.858463

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	1.958278
Br2	C16	1.927934
Br3	C16	1.944346
Br4	C16	1.934225
O5	C15	1.343554
O5	C17	1.423928
O6	C15	1.199934
O7	C25	1.367931
O7	C22	1.357676
N8	C19	1.148455
C9	C13	1.511332
C9	C11	1.517932
C9	C10	1.494724
C9	C14	1.509261
C10	H31	1.085508
C10	C12	1.500406
C10	C11	1.508142
C11	C15	1.476787
C11	H32	1.083956
C12	C16	1.538366
C12	H33	1.093014
C13	H35	1.089930
C13	H36	1.090856
C13	H34	1.090070
C14	H38	1.090958
C14	H37	1.086962
C14	H39	1.091075
C17	C19	1.464758
C17	H40	1.094416
C17	C18	1.508664
C18	C21	1.386097
C18	C20	1.390416
C20	H41	1.083705
C20	C22	1.387560
C21	C23	1.387303
C21	H42	1.081423
C22	C24	1.390988
C23	C24	1.382738
C23	H43	1.081601
C24	H44	1.081948
C25	C27	1.389031
C25	C26	1.386461
C26	C28	1.386546
C26	H45	1.082046
C27	C29	1.386072
C27	H46	1.082449
C28	H47	1.081936
C28	C30	1.386466
C29	C30	1.387477
C29	H48	1.081763
C30	H49	1.081404

Total SCF energy

	Value	Units
Total Energy	-11427.11482564	Eh
Nuclear Repulsion	5490.11386211	Eh
Electronic Energy	-16917.22868776	Eh
One Electron Energy	-26810.99378107	Eh
Two Electron Energy	9893.76509332	Eh
Potential Energy	-22834.85511283	Eh
Kinetic Energy	11407.74028719	Eh
Virial Ratio	2.00169837
Dispersion correction	-0.029167490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-145.81871	145.61632	-0.20239
y	115.13257	-114.64539	0.48718
z	32.16086	-30.92564	1.23522
μ [Debye]			3.41403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11482564	Eh
Final Single Point Energy	-11427.14399313
Nuclear Repulsion	5490.11386211	Eh
Dispersion correction	-0.029167490	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License