Tralomethrin_CONF94_gas

Title:	Tralomethrin_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407704
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_CONF94_gas
Br	4.028164	-1.505798	-0.836738
Br	3.155939	-0.385413	2.318534
Br	0.720404	-2.374161	2.301669
Br	3.624719	-3.474971	1.940747
O	-2.356629	-0.840917	-0.208030
O	-1.014493	0.904720	0.193534
O	-4.730434	4.410812	-1.119129
N	-5.389552	-1.757215	0.727220
C	0.805952	-0.715217	-1.846809
C	1.331632	-0.793332	-0.448753
C	-0.113780	-1.124015	-0.709279
C	2.288925	-1.862077	-0.007687
C	1.111741	-1.799308	-2.854213
C	0.702340	0.654777	-2.471516
C	-1.162385	-0.221452	-0.189377
C	2.456651	-1.992279	1.515223
C	-3.474611	-0.061526	0.191938
C	-3.912374	0.906093	-0.881715
C	-4.538397	-1.025017	0.485827
C	-4.099519	2.237319	-0.559377
C	-4.130827	0.457134	-2.179846
C	-4.530366	3.133561	-1.531618
C	-4.545461	1.360133	-3.141759
C	-4.751918	2.697428	-2.831179
C	-4.816326	5.414564	-2.047332
C	-6.022104	6.079511	-2.197087
C	-3.701606	5.786367	-2.786167
C	-6.109716	7.135269	-3.093425
C	-3.803260	6.837761	-3.682891
C	-5.004901	7.514538	-3.840267
H	1.496291	0.174064	0.015310
H	-0.392984	-2.171812	-0.712076
H	1.979816	-2.843467	-0.376326
H	2.059180	-1.606844	-3.357573
H	1.166107	-2.795942	-2.416115
H	0.329738	-1.826462	-3.614335
H	1.642759	0.895820	-2.969096
H	-0.088926	0.679284	-3.222570
H	0.500559	1.439052	-1.746232
H	-3.252399	0.486130	1.113762
H	-3.911103	2.596389	0.444590
H	-3.989922	-0.584963	-2.435696
H	-4.724787	1.022199	-4.153706
H	-5.088161	3.382929	-3.597361
H	-6.878580	5.775319	-1.609871
H	-2.763696	5.262384	-2.653033
H	-7.048940	7.659599	-3.208787
H	-2.935270	7.133761	-4.256817
H	-5.077122	8.337618	-4.538154

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	1.959391
Br2	C16	1.927779
Br3	C16	1.943935
Br4	C16	1.934898
O5	C15	1.345475
O5	C17	1.420320
O6	C15	1.198648
O7	C22	1.357035
O7	C25	1.369838
N8	C19	1.148412
C9	C14	1.509264
C9	C10	1.495661
C9	C11	1.518880
C9	C13	1.511166
C10	H31	1.085505
C10	C11	1.505470
C10	C12	1.501055
C11	H32	1.084362
C11	C15	1.478002
C12	C16	1.537641
C12	H33	1.092964
C13	H35	1.090030
C13	H36	1.090895
C13	H34	1.089979
C14	H39	1.087125
C14	H37	1.090906
C14	H38	1.091231
C17	H40	1.095018
C17	C19	1.465035
C17	C18	1.510183
C18	C20	1.382421
C18	C21	1.390838
C20	C22	1.390731
C20	H41	1.082766
C21	H42	1.082257
C21	C23	1.382970
C22	C24	1.388581
C23	C24	1.388324
C23	H43	1.081847
C24	H44	1.081668
C25	C27	1.388062
C25	C26	1.385093
C26	C28	1.387704
C26	H45	1.082084
C27	C29	1.385596
C27	H46	1.082570
C28	H47	1.081837
C28	C30	1.386447
C29	H48	1.081857
C29	C30	1.388069
C30	H49	1.081537

Total SCF energy

	Value	Units
Total Energy	-11427.11389521	Eh
Nuclear Repulsion	5426.22857797	Eh
Electronic Energy	-16853.34247318	Eh
One Electron Energy	-26683.06234589	Eh
Two Electron Energy	9829.71987271	Eh
Potential Energy	-22834.85248703	Eh
Kinetic Energy	11407.73859182	Eh
Virial Ratio	2.00169844
Dispersion correction	-0.028906914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-141.71758	142.06843	0.35085
y	101.44215	-100.46820	0.97395
z	-94.24022	92.51708	-1.72314
μ [Debye]			5.10951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11389521	Eh
Final Single Point Energy	-11427.14280212
Nuclear Repulsion	5426.22857797	Eh
Dispersion correction	-0.028906914	Eh

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