Tralomethrin_CONF66_gas

Title:	Tralomethrin_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464639
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF66_gas
Br	3.577356	-1.027934	2.099371
Br	2.158788	-3.702566	0.451357
Br	1.416533	-1.795796	-1.934468
Br	4.402316	-2.092425	-1.053286
O	-1.908596	0.571688	-0.899908
O	-1.907349	-1.055918	0.636481
O	-4.847746	4.355152	1.228392
N	-3.810781	1.266961	-3.520911
C	0.546916	0.643099	1.692788
C	0.993822	-0.628640	1.045247
C	0.050386	0.280944	0.303654
C	2.396106	-0.828185	0.549147
C	1.466203	1.841003	1.759718
C	-0.361488	0.532613	2.893041
C	-1.336188	-0.169381	0.065747
C	2.583752	-2.024669	-0.396784
C	-3.290510	0.333856	-1.136181
C	-4.156563	1.011088	-0.101602
C	-3.562572	0.862171	-2.475186
C	-4.083548	2.391882	0.045336
C	-4.994922	0.256939	0.702234
C	-4.879877	3.018941	0.992327
C	-5.781225	0.894902	1.651215
C	-5.732956	2.268719	1.796057
C	-4.528348	5.244515	0.240008
C	-5.057667	5.152785	-1.041120
C	-3.695522	6.298000	0.586204
C	-4.734583	6.122322	-1.977738
C	-3.391684	7.267546	-0.357099
C	-3.903630	7.181654	-1.642914
H	0.531916	-1.521577	1.454968
H	0.464422	0.887172	-0.494025
H	2.752953	0.054951	0.013405
H	2.112663	1.785474	2.635451
H	2.104507	1.946587	0.882500
H	0.876087	2.755048	1.836748
H	-1.011924	-0.337748	2.858063
H	0.243591	0.459375	3.797759
H	-0.990712	1.419515	2.983673
H	-3.501114	-0.740248	-1.148764
H	-3.415483	2.971114	-0.580928
H	-5.028276	-0.819105	0.597172
H	-6.440549	0.315103	2.282791
H	-6.348392	2.772095	2.529961
H	-5.716187	4.337004	-1.310545
H	-3.300082	6.357409	1.591682
H	-5.143244	6.047720	-2.976561
H	-2.745538	8.091074	-0.083316
H	-3.659873	7.935839	-2.378609

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	1.959195
Br2	C16	1.927505
Br3	C16	1.944031
Br4	C16	1.934622
O5	C17	1.421997
O5	C15	1.345111
O6	C15	1.199129
O7	C22	1.357284
O7	C25	1.367437
N8	C19	1.148479
C9	C11	1.519010
C9	C13	1.511470
C9	C14	1.509309
C9	C10	1.495445
C10	C11	1.505780
C10	C12	1.500778
C10	H31	1.085617
C11	H32	1.084080
C11	C15	1.477153
C12	C16	1.536740
C12	H33	1.092835
C13	H36	1.090710
C13	H34	1.089909
C13	H35	1.089996
C14	H38	1.090871
C14	H39	1.091207
C14	H37	1.087115
C17	C19	1.464947
C17	H40	1.094629
C17	C18	1.509651
C18	C20	1.390509
C18	C21	1.384824
C20	C22	1.387132
C20	H41	1.083525
C21	H42	1.081675
C21	C23	1.387744
C22	C24	1.391603
C23	C24	1.382274
C23	H43	1.081556
C24	H44	1.082018
C25	C26	1.389202
C25	C27	1.386824
C26	C28	1.386232
C26	H45	1.082468
C27	C29	1.386419
C27	H46	1.082076
C28	C30	1.387362
C28	H47	1.081766
C29	C30	1.386646
C29	H48	1.081970
C30	H49	1.081416

Total SCF energy

	Value	Units
Total Energy	-11427.11455622	Eh
Nuclear Repulsion	5503.54046889	Eh
Electronic Energy	-16930.65502511	Eh
One Electron Energy	-26837.75123408	Eh
Two Electron Energy	9907.09620898	Eh
Potential Energy	-22834.85580924	Eh
Kinetic Energy	11407.74125302	Eh
Virial Ratio	2.00169826
Dispersion correction	-0.029361769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-142.51711	142.48764	-0.02947
y	122.39095	-121.63869	0.75226
z	17.88563	-16.82986	1.05577
μ [Debye]			3.29594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11455622	Eh
Final Single Point Energy	-11427.14391799
Nuclear Repulsion	5503.54046889	Eh
Dispersion correction	-0.029361769	Eh

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