Tralomethrin_CONF7_gas

Title:	Tralomethrin_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406471
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_CONF7_gas
Br	3.658924	-0.471041	-0.510503
Br	0.843996	1.472913	-0.104816
Br	-0.223780	-0.553160	2.035627
Br	2.545075	0.842598	2.467288
O	-1.523426	-2.323797	-1.311891
O	-1.823331	-3.710953	0.418257
O	-2.635678	2.718134	-0.150340
N	-3.511237	-1.489015	-3.830887
C	1.467590	-3.153500	-1.143916
C	1.169568	-1.813118	-0.553183
C	0.376830	-3.016714	-0.100278
C	2.056190	-1.099101	0.422777
C	2.682979	-3.936108	-0.701769
C	1.139253	-3.364538	-2.602346
C	-1.087793	-3.083145	-0.289873
C	1.371405	0.085148	1.129304
C	-2.919241	-2.048702	-1.349092
C	-3.246896	-0.888216	-0.441405
C	-3.234900	-1.741734	-2.745208
C	-2.773227	0.378882	-0.763798
C	-3.964159	-1.101501	0.724124
C	-3.058132	1.448403	0.071798
C	-4.223656	-0.026835	1.564481
C	-3.784275	1.242912	1.241176
C	-2.302372	3.162861	-1.398120
C	-3.064873	2.877696	-2.524090
C	-1.188481	3.985816	-1.492913
C	-2.682648	3.396690	-3.751426
C	-0.824082	4.505803	-2.725694
C	-1.561749	4.206401	-3.860965
H	0.647120	-1.148093	-1.231962
H	0.645615	-3.434206	0.863695
H	2.411097	-1.776344	1.203873
H	3.559692	-3.644405	-1.279904
H	2.923201	-3.801194	0.352840
H	2.516367	-5.002396	-0.860387
H	0.914630	-4.414242	-2.797430
H	0.295230	-2.771288	-2.944803
H	2.001572	-3.091528	-3.212027
H	-3.496575	-2.930851	-1.057296
H	-2.193046	0.525816	-1.666310
H	-4.310229	-2.094008	0.979414
H	-4.783044	-0.179614	2.477520
H	-3.993042	2.084048	1.888857
H	-3.948301	2.256639	-2.452481
H	-0.627896	4.230826	-0.599898
H	-3.273377	3.165187	-4.627574
H	0.044737	5.146770	-2.795381
H	-1.270613	4.606106	-4.822654

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	1.958118
Br2	C16	1.930571
Br3	C16	1.942543
Br4	C16	1.934278
O5	C17	1.423152
O5	C15	1.345699
O6	C15	1.198585
O7	C22	1.356477
O7	C25	1.365954
N8	C19	1.148446
C9	C10	1.494793
C9	C14	1.509755
C9	C13	1.511668
C9	C11	1.515799
C10	H31	1.084413
C10	C12	1.499472
C10	C11	1.510695
C11	H32	1.084338
C11	C15	1.478337
C12	H33	1.093036
C12	C16	1.539661
C13	H36	1.090820
C13	H35	1.090004
C13	H34	1.089934
C14	H38	1.087013
C14	H37	1.091051
C14	H39	1.090798
C17	C18	1.509298
C17	C19	1.463902
C17	H40	1.093913
C18	C21	1.385068
C18	C20	1.390625
C20	H41	1.082925
C20	C22	1.386819
C21	C23	1.388685
C21	H42	1.081669
C22	C24	1.391745
C23	H43	1.081618
C23	C24	1.381969
C24	H44	1.081935
C25	C27	1.388162
C25	C26	1.389437
C26	H45	1.082259
C26	C28	1.386292
C27	C29	1.386695
C27	H46	1.082479
C28	C30	1.387100
C28	H47	1.081753
C29	H48	1.081916
C29	C30	1.386591
C30	H49	1.081374

Total SCF energy

	Value	Units
Total Energy	-11427.11153617	Eh
Nuclear Repulsion	6077.77498984	Eh
Electronic Energy	-17504.88652601	Eh
One Electron Energy	-27986.39589930	Eh
Two Electron Energy	10481.50937329	Eh
Potential Energy	-22834.83125819	Eh
Kinetic Energy	11407.71972202	Eh
Virial Ratio	2.00169989
Dispersion correction	-0.036131372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.73762	74.21731	0.47968
y	-23.06587	22.85224	-0.21363
z	-58.42604	58.89432	0.46828
μ [Debye]			1.78834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11153617	Eh
Final Single Point Energy	-11427.14766754
Nuclear Repulsion	6077.77498984	Eh
Dispersion correction	-0.036131372	Eh

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