Tralomethrin_CONF99_gas

Title:	Tralomethrin_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407701
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_CONF99_gas
Br	3.514313	-1.452707	1.976407
Br	1.980877	-3.723770	-0.148048
Br	1.296709	-1.358955	-2.097039
Br	4.275058	-1.916733	-1.323417
O	-2.013690	0.597244	-0.608978
O	-1.980924	-1.189551	0.739195
O	-5.554478	4.129032	1.318638
N	-3.775058	1.372869	-3.292396
C	0.501573	0.307831	1.960872
C	0.927617	-0.821634	1.079945
C	-0.044416	0.200315	0.547870
C	2.313775	-0.934159	0.517869
C	1.419388	1.481942	2.210493
C	-0.356498	-0.025183	3.157038
C	-1.429116	-0.233591	0.268212
C	2.462263	-1.925887	-0.648832
C	-3.376278	0.326734	-0.931888
C	-4.312319	0.900065	0.103718
C	-3.589199	0.920302	-2.253474
C	-4.477302	2.278895	0.192995
C	-4.965963	0.050357	0.981281
C	-5.307691	2.802862	1.172821
C	-5.799296	0.587997	1.952802
C	-5.970314	1.954830	2.056288
C	-4.746936	5.046492	0.699793
C	-3.430750	5.217154	1.106553
C	-5.287564	5.832600	-0.304118
C	-2.653832	6.188709	0.495948
C	-4.502401	6.807532	-0.902375
C	-3.184939	6.985285	-0.508910
H	0.475600	-1.773982	1.338924
H	0.338028	0.944475	-0.141281
H	2.677385	0.032183	0.159532
H	2.018416	1.757320	1.342355
H	0.830458	2.358698	2.483440
H	2.103530	1.270426	3.032331
H	-0.990788	-0.893035	2.997449
H	0.286095	-0.234883	4.013292
H	-0.998358	0.816984	3.420513
H	-3.540146	-0.751704	-1.019848
H	-3.974638	2.932979	-0.509252
H	-4.818823	-1.018924	0.917774
H	-6.314803	-0.066958	2.642234
H	-6.617737	2.378528	2.812710
H	-3.022745	4.600379	1.897213
H	-6.315979	5.684191	-0.605754
H	-1.628257	6.326834	0.811634
H	-4.923780	7.425053	-1.684206
H	-2.574604	7.743617	-0.980034

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	1.958958
Br2	C16	1.927408
Br3	C16	1.943510
Br4	C16	1.934263
O5	C15	1.342191
O5	C17	1.426216
O6	C15	1.200074
O7	C22	1.356795
O7	C25	1.369973
N8	C19	1.148355
C9	C14	1.509304
C9	C13	1.511037
C9	C11	1.518630
C9	C10	1.494402
C10	H31	1.085521
C10	C12	1.500008
C10	C11	1.507426
C11	H32	1.083959
C11	C15	1.477795
C12	C16	1.538429
C12	H33	1.092902
C13	H34	1.090106
C13	H35	1.090889
C13	H36	1.090049
C14	H39	1.091168
C14	H38	1.090904
C14	H37	1.086720
C17	C19	1.464325
C17	H40	1.094357
C17	C18	1.509093
C18	C20	1.391532
C18	C21	1.385414
C20	C22	1.387136
C20	H41	1.083350
C21	H42	1.081224
C21	C23	1.388292
C22	C24	1.392387
C23	C24	1.381372
C23	H43	1.081679
C24	H44	1.082059
C25	C27	1.384948
C25	C26	1.388137
C26	C28	1.385770
C26	H45	1.082600
C27	C29	1.387402
C27	H46	1.081964
C28	C30	1.387929
C28	H47	1.081915
C29	C30	1.386404
C29	H48	1.081736
C30	H49	1.081450

Total SCF energy

	Value	Units
Total Energy	-11427.11450099	Eh
Nuclear Repulsion	5523.51084458	Eh
Electronic Energy	-16950.62534556	Eh
One Electron Energy	-26877.65870955	Eh
Two Electron Energy	9927.03336399	Eh
Potential Energy	-22834.85645206	Eh
Kinetic Energy	11407.74195107	Eh
Virial Ratio	2.00169819
Dispersion correction	-0.029344754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-138.46387	138.62071	0.15685
y	114.70550	-113.92992	0.77558
z	37.12502	-35.84456	1.28047
μ [Debye]			3.82600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11450099	Eh
Final Single Point Energy	-11427.14384574
Nuclear Repulsion	5523.51084458	Eh
Dispersion correction	-0.029344754	Eh

Report data

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