Tralomethrin_CONF82_gas

Title:	Tralomethrin_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406462
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_CONF82_gas
Br	3.627090	-1.716212	-1.308520
Br	3.239972	0.648974	1.213233
Br	1.072323	-1.197715	2.533495
Br	3.955809	-2.300525	2.044846
O	-2.403262	-0.599817	0.596411
O	-1.232728	1.004975	-0.438457
O	-5.264479	2.670160	-2.953493
N	-4.426055	-0.493384	3.201050
C	0.169845	-1.449706	-1.813861
C	1.008740	-0.904468	-0.703921
C	-0.434949	-1.249918	-0.436215
C	2.116028	-1.686992	-0.062120
C	0.314616	-2.890525	-2.246989
C	-0.166615	-0.525839	-2.959061
C	-1.364024	-0.145598	-0.121884
C	2.578478	-1.159042	1.306207
C	-3.405725	0.350653	0.949067
C	-4.440460	0.472643	-0.142237
C	-3.977623	-0.133070	2.207125
C	-4.375708	1.556897	-1.006865
C	-5.400513	-0.515505	-0.319292
C	-5.289037	1.656515	-2.049652
C	-6.297864	-0.409156	-1.369283
C	-6.251043	0.671984	-2.233407
C	-4.788484	3.898638	-2.581066
C	-3.816688	4.486010	-3.374839
C	-5.295604	4.563220	-1.471586
C	-3.349878	5.752728	-3.055380
C	-4.812568	5.823387	-1.157266
C	-3.839081	6.422383	-1.944535
H	1.204620	0.160273	-0.782693
H	-0.636312	-2.167659	0.103763
H	1.830148	-2.731636	0.084169
H	1.127641	-2.998754	-2.965142
H	0.507739	-3.574444	-1.420431
H	-0.604521	-3.225645	-2.729339
H	-1.116476	-0.808033	-3.415775
H	-0.234128	0.516801	-2.660054
H	0.607293	-0.604218	-3.723945
H	-2.952637	1.327391	1.144323
H	-3.607320	2.307814	-0.875353
H	-5.457450	-1.356895	0.359423
H	-7.051813	-1.171383	-1.511903
H	-6.955390	0.761487	-3.049813
H	-3.435790	3.953499	-4.236163
H	-6.062048	4.102404	-0.861353
H	-2.592588	6.212715	-3.676090
H	-5.205644	6.342112	-0.292995
H	-3.467805	7.406981	-1.694899

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	1.958999
Br2	C16	1.927470
Br3	C16	1.943254
Br4	C16	1.935358
O5	C15	1.342490
O5	C17	1.425725
O6	C15	1.200531
O7	C25	1.369099
O7	C22	1.358311
N8	C19	1.148392
C9	C11	1.517761
C9	C13	1.511462
C9	C14	1.509377
C9	C10	1.494321
C10	H31	1.085471
C10	C11	1.508390
C10	C12	1.500113
C11	H32	1.083684
C11	C15	1.476993
C12	C16	1.537826
C12	H33	1.092890
C13	H35	1.090064
C13	H36	1.090770
C13	H34	1.090168
C14	H38	1.086766
C14	H39	1.090928
C14	H37	1.091081
C17	H40	1.094272
C17	C19	1.464160
C17	C18	1.508808
C18	C21	1.389060
C18	C20	1.388302
C20	H41	1.082401
C20	C22	1.389784
C21	H42	1.082512
C21	C23	1.385291
C22	C24	1.388713
C23	C24	1.384834
C23	H43	1.081559
C24	H44	1.081959
C25	C26	1.385449
C25	C27	1.389167
C26	C28	1.387278
C26	H45	1.081910
C27	H46	1.082669
C27	C29	1.385692
C28	C30	1.386266
C28	H47	1.081830
C29	C30	1.387900
C29	H48	1.081919
C30	H49	1.081479

Total SCF energy

	Value	Units
Total Energy	-11427.11485369	Eh
Nuclear Repulsion	5527.41620450	Eh
Electronic Energy	-16954.53105819	Eh
One Electron Energy	-26885.55508011	Eh
Two Electron Energy	9931.02402191	Eh
Potential Energy	-22834.85935977	Eh
Kinetic Energy	11407.74450608	Eh
Virial Ratio	2.00169800
Dispersion correction	-0.029154235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-152.92076	152.76101	-0.15975
y	55.62669	-55.57806	0.04863
z	-70.97773	69.52333	-1.45439
μ [Debye]			3.72106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11485369	Eh
Final Single Point Energy	-11427.14400793
Nuclear Repulsion	5527.4162045	Eh
Dispersion correction	-0.029154235	Eh

Report data

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