Tralomethrin_CONF101_gas

Title:	Tralomethrin_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406520
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_CONF101_gas
Br	3.425374	-1.563950	2.160307
Br	2.009761	-3.778026	-0.097352
Br	1.398319	-1.356430	-2.009171
Br	4.340031	-1.928346	-1.113069
O	-1.955907	0.625641	-0.625975
O	-1.989863	-1.271254	0.563432
O	-5.594610	3.973987	1.423380
N	-3.576396	1.651153	-3.316208
C	0.397409	0.179528	2.050987
C	0.878542	-0.912672	1.151083
C	-0.054384	0.135012	0.602164
C	2.293742	-1.006135	0.662497
C	1.298429	1.337421	2.411298
C	-0.542341	-0.202482	3.168328
C	-1.418037	-0.277573	0.208909
C	2.498282	-1.962553	-0.524986
C	-3.295973	0.385031	-1.048562
C	-4.294067	0.864321	-0.023525
C	-3.439615	1.098370	-2.319092
C	-4.459266	2.230743	0.185928
C	-5.006935	-0.058644	0.722778
C	-5.355146	2.667090	1.150399
C	-5.903460	0.392685	1.682676
C	-6.080184	1.744472	1.901427
C	-4.908085	4.942929	0.737052
C	-5.494954	5.531103	-0.371467
C	-3.659383	5.348488	1.182518
C	-4.824003	6.547383	-1.035340
C	-2.996575	6.363956	0.509748
C	-3.575724	6.964937	-0.598513
H	0.409487	-1.873274	1.339318
H	0.375348	0.907641	-0.025239
H	2.672523	-0.028708	0.352954
H	1.919486	1.091526	3.272753
H	1.961101	1.638898	1.600049
H	0.694520	2.207722	2.671859
H	-1.172843	-1.052977	2.921571
H	0.037085	-0.463937	4.054906
H	-1.193186	0.633413	3.429625
H	-3.449176	-0.680984	-1.242841
H	-3.902996	2.942188	-0.412324
H	-4.859036	-1.118333	0.566814
H	-6.467936	-0.319770	2.268991
H	-6.778844	2.100493	2.646992
H	-6.469565	5.199003	-0.704489
H	-3.218130	4.878364	2.052052
H	-5.279776	7.011505	-1.899602
H	-2.024028	6.687684	0.855887
H	-3.056128	7.757677	-1.119330

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	1.958362
Br2	C16	1.928073
Br3	C16	1.944250
Br4	C16	1.933663
O5	C15	1.342435
O5	C17	1.425570
O6	C15	1.200031
O7	C22	1.356408
O7	C25	1.371573
N8	C19	1.148268
C9	C14	1.509143
C9	C13	1.510754
C9	C11	1.518284
C9	C10	1.494730
C10	C12	1.500081
C10	H31	1.085450
C10	C11	1.506421
C11	H32	1.084094
C11	C15	1.477980
C12	C16	1.538404
C12	H33	1.093003
C13	H35	1.090022
C13	H36	1.090881
C13	H34	1.090083
C14	H39	1.091144
C14	H38	1.090923
C14	H37	1.087089
C17	H40	1.094351
C17	C19	1.464149
C17	C18	1.508844
C18	C20	1.392218
C18	C21	1.384563
C20	C22	1.386796
C20	H41	1.083280
C21	H42	1.081268
C21	C23	1.388834
C22	C24	1.393179
C23	C24	1.380729
C23	H43	1.081661
C24	H44	1.082009
C25	C27	1.386425
C25	C26	1.385344
C26	C28	1.386985
C26	H45	1.082156
C27	C29	1.386762
C27	H46	1.082502
C28	C30	1.386856
C28	H47	1.081706
C29	H48	1.081878
C29	C30	1.387384
C30	H49	1.081511

Total SCF energy

	Value	Units
Total Energy	-11427.11486716	Eh
Nuclear Repulsion	5516.78712563	Eh
Electronic Energy	-16943.90199279	Eh
One Electron Energy	-26864.34393441	Eh
Two Electron Energy	9920.44194161	Eh
Potential Energy	-22834.86119694	Eh
Kinetic Energy	11407.74632978	Eh
Virial Ratio	2.00169784
Dispersion correction	-0.029361449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-142.58146	142.59597	0.01451
y	113.41962	-112.70064	0.71898
z	32.87905	-31.65601	1.22304
μ [Debye]			3.60629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11486716	Eh
Final Single Point Energy	-11427.14422861
Nuclear Repulsion	5516.78712563	Eh
Dispersion correction	-0.029361449	Eh

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