Tralomethrin_CONF52_gas

Title:	Tralomethrin_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407734
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_CONF52_gas
Br	3.571006	-0.959821	-1.494512
Br	3.024935	0.714589	1.497505
Br	1.119347	-1.616997	2.392071
Br	4.085757	-2.245417	1.632007
O	-2.537523	-1.003702	0.556349
O	-1.526366	0.912605	-0.006170
O	-5.461958	3.004654	-2.218215
N	-4.945941	-1.824050	2.660737
C	0.095813	-1.008358	-1.891919
C	0.902271	-0.621764	-0.693289
C	-0.482300	-1.182147	-0.498133
C	2.114128	-1.391447	-0.257677
C	0.386223	-2.293349	-2.632495
C	-0.381036	0.095711	-2.804201
C	-1.533760	-0.287305	0.026788
C	2.566530	-1.132193	1.188783
C	-3.687207	-0.272783	0.977853
C	-4.553062	0.085457	-0.204863
C	-4.384166	-1.150994	1.919129
C	-4.612383	1.405613	-0.623456
C	-5.227114	-0.909539	-0.902126
C	-5.340710	1.731576	-1.761673
C	-5.965389	-0.569357	-2.022934
C	-6.018587	0.743638	-2.462431
C	-4.442266	3.902606	-2.061976
C	-3.111536	3.560672	-2.268414
C	-4.794464	5.204288	-1.738628
C	-2.134091	4.534395	-2.135631
C	-3.807186	6.170633	-1.623764
C	-2.473991	5.840273	-1.814910
H	0.976055	0.449910	-0.536458
H	-0.566363	-2.212002	-0.171267
H	1.953460	-2.468574	-0.348574
H	1.187215	-2.151406	-3.358368
H	0.673110	-3.115389	-1.976745
H	-0.503067	-2.616156	-3.175333
H	0.363989	0.267748	-3.582202
H	-1.315562	-0.183532	-3.293906
H	-0.540043	1.037090	-2.283967
H	-3.391304	0.632509	1.517032
H	-4.076958	2.170057	-0.075671
H	-5.185007	-1.939203	-0.570444
H	-6.500632	-1.335043	-2.567984
H	-6.587140	1.011580	-3.343095
H	-2.833698	2.545760	-2.521932
H	-5.836320	5.452583	-1.584934
H	-1.097311	4.264862	-2.286985
H	-4.084614	7.186240	-1.374613
H	-1.705329	6.594377	-1.715152

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	1.959223
Br2	C16	1.927705
Br3	C16	1.943521
Br4	C16	1.934881
O5	C17	1.426072
O5	C15	1.342088
O6	C15	1.200385
O7	C22	1.357888
O7	C25	1.367662
N8	C19	1.148293
C9	C13	1.511288
C9	C11	1.518900
C9	C14	1.509507
C9	C10	1.495508
C10	H31	1.085599
C10	C11	1.506370
C10	C12	1.500256
C11	H32	1.083748
C11	C15	1.477109
C12	H33	1.092831
C12	C16	1.537572
C13	H34	1.090242
C13	H35	1.089983
C13	H36	1.090740
C14	H39	1.087254
C14	H37	1.090846
C14	H38	1.091387
C17	C18	1.508926
C17	H40	1.094452
C17	C19	1.463901
C18	C20	1.386200
C18	C21	1.389438
C20	C22	1.390054
C20	H41	1.082184
C21	C23	1.384552
C21	H42	1.082587
C22	C24	1.388020
C23	C24	1.385620
C23	H43	1.081591
C24	H44	1.081949
C25	C26	1.389380
C25	C27	1.386713
C26	C28	1.386062
C26	H45	1.082364
C27	H46	1.082006
C27	C29	1.386266
C28	H47	1.081882
C28	C30	1.386979
C29	H48	1.081897
C29	C30	1.386753
C30	H49	1.081418

Total SCF energy

	Value	Units
Total Energy	-11427.11418569	Eh
Nuclear Repulsion	5595.26187083	Eh
Electronic Energy	-17022.37605652	Eh
One Electron Energy	-27020.82770511	Eh
Two Electron Energy	9998.45164860	Eh
Potential Energy	-22834.85873901	Eh
Kinetic Energy	11407.74455332	Eh
Virial Ratio	2.00169794
Dispersion correction	-0.030743178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-146.43547	146.73078	0.29531
y	52.17124	-51.94881	0.22243
z	-68.38977	66.91673	-1.47304
μ [Debye]			3.86029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11418569	Eh
Final Single Point Energy	-11427.14492887
Nuclear Repulsion	5595.26187083	Eh
Dispersion correction	-0.030743178	Eh

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