Tralomethrin_CONF19_gas

Title:	Tralomethrin_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403617
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_CONF19_gas
Br	3.535469	0.634197	1.142206
Br	2.490986	-2.615061	1.731925
Br	1.157308	-2.654326	-1.114991
Br	4.211712	-2.075666	-0.851551
O	-2.479487	-0.439901	-0.940211
O	-1.946953	-0.812925	1.202233
O	-5.017338	3.769827	0.333019
N	-4.747446	-1.631503	-3.019421
C	0.205096	1.408407	0.455258
C	0.831057	0.060050	0.628190
C	-0.360226	0.205546	-0.279086
C	2.178944	-0.279185	0.063172
C	0.845114	2.459325	-0.422252
C	-0.520668	1.997627	1.639527
C	-1.643551	-0.408344	0.116852
C	2.495544	-1.782631	-0.006947
C	-3.791024	-0.906996	-0.697084
C	-4.687126	0.140872	-0.069012
C	-4.315352	-1.304211	-2.006932
C	-4.381619	1.490284	-0.186446
C	-5.834609	-0.271481	0.587654
C	-5.241261	2.430762	0.366759
C	-6.690462	0.679557	1.123060
C	-6.402581	2.026921	1.016894
C	-3.939722	4.275533	-0.341191
C	-3.908596	4.282804	-1.728961
C	-2.904329	4.830518	0.393942
C	-2.824269	4.850045	-2.379783
C	-1.829424	5.406243	-0.268232
C	-1.782983	5.412835	-1.654425
H	0.616026	-0.408457	1.583617
H	-0.179708	0.207466	-1.347997
H	2.291543	0.113739	-0.950462
H	1.580637	3.036525	0.138760
H	1.346248	2.046959	-1.298007
H	0.081875	3.149695	-0.784825
H	0.180950	2.576029	2.242571
H	-1.310475	2.672880	1.306522
H	-0.969002	1.245205	2.283863
H	-3.772843	-1.795576	-0.055963
H	-3.484543	1.804345	-0.702615
H	-6.064632	-1.325224	0.682588
H	-7.589642	0.366195	1.635936
H	-7.062488	2.772329	1.440119
H	-4.727567	3.854743	-2.292818
H	-2.952487	4.823108	1.475198
H	-2.798046	4.857754	-3.461217
H	-1.025249	5.848808	0.304735
H	-0.943995	5.862341	-2.168263

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	1.959271
Br2	C16	1.927858
Br3	C16	1.943834
Br4	C16	1.935060
O5	C17	1.413300
O5	C15	1.348023
O6	C15	1.197410
O7	C22	1.358078
O7	C25	1.368047
N8	C19	1.148460
C9	C14	1.508777
C9	C13	1.511316
C9	C10	1.496596
C9	C11	1.518461
C10	C12	1.500375
C10	H31	1.085623
C10	C11	1.504485
C11	H32	1.084049
C11	C15	1.476669
C12	H33	1.092942
C12	C16	1.538019
C13	H34	1.090362
C13	H36	1.091148
C13	H35	1.090013
C14	H39	1.087341
C14	H37	1.091091
C14	H38	1.091171
C17	H40	1.095875
C17	C19	1.465743
C17	C18	1.515091
C18	C20	1.388538
C18	C21	1.384905
C20	H41	1.081578
C20	C22	1.389071
C21	H42	1.082727
C21	C23	1.386945
C22	C24	1.390837
C23	H43	1.081555
C23	C24	1.381860
C24	H44	1.081772
C25	C26	1.388138
C25	C27	1.385809
C26	C28	1.386036
C26	H45	1.082536
C27	C29	1.387571
C27	H46	1.082353
C28	H47	1.081779
C28	C30	1.388219
C29	C30	1.386986
C29	H48	1.082059
C30	H49	1.081659

Total SCF energy

	Value	Units
Total Energy	-11427.11319204	Eh
Nuclear Repulsion	5643.97879571	Eh
Electronic Energy	-17071.09198775	Eh
One Electron Energy	-27118.23639372	Eh
Two Electron Energy	10047.14440597	Eh
Potential Energy	-22834.85446465	Eh
Kinetic Energy	11407.74127261	Eh
Virial Ratio	2.00169814
Dispersion correction	-0.032708053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-140.44715	140.66250	0.21535
y	100.53379	-99.10386	1.42993
z	-8.52244	8.98265	0.46021
μ [Debye]			3.85723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11319204	Eh
Final Single Point Energy	-11427.14590009
Nuclear Repulsion	5643.97879571	Eh
Dispersion correction	-0.032708053	Eh

Report data

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