Tralomethrin_CONF70_octanol

Title:	Tralomethrin_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443607
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_CONF70_octanol
Br	3.454707	-2.241357	2.083212
Br	2.118475	-3.765253	-0.720152
Br	1.614342	-0.921551	-1.971367
Br	4.505625	-1.775099	-1.151658
O	-1.660972	0.803418	-0.338776
O	-1.895008	-1.294604	0.404147
O	-5.327932	4.279936	1.522360
N	-2.816263	2.256549	-3.072902
C	0.459722	-0.444981	2.318004
C	0.966217	-1.267790	1.178502
C	0.099250	-0.064617	0.891453
C	2.400410	-1.274249	0.738878
C	1.362964	0.532110	3.031566
C	-0.559501	-1.078451	3.233216
C	-1.240509	-0.287967	0.319051
C	2.640519	-1.905895	-0.644295
C	-2.951424	0.745052	-0.946174
C	-4.028316	1.210278	0.002380
C	-2.861262	1.599832	-2.131977
C	-4.157850	2.562991	0.297481
C	-4.858414	0.273456	0.604172
C	-5.149607	2.974405	1.176411
C	-5.824275	0.697853	1.505260
C	-5.981466	2.044259	1.787527
C	-5.163757	5.282237	0.603897
C	-5.583362	5.164074	-0.715941
C	-4.611451	6.467707	1.068064
C	-5.428028	6.244820	-1.572546
C	-4.476004	7.543876	0.203128
C	-4.875932	7.436157	-1.121569
H	0.461837	-2.223418	1.076246
H	0.599379	0.828628	0.534538
H	2.807719	-0.260043	0.710897
H	1.912699	0.036890	3.832713
H	2.085832	1.015341	2.374132
H	0.762348	1.322599	3.484607
H	-0.046530	-1.564212	4.065009
H	-1.226965	-0.323092	3.651659
H	-1.168591	-1.834217	2.742912
H	-3.173137	-0.267303	-1.297398
H	-3.499089	3.291207	-0.162036
H	-4.755933	-0.778232	0.371513
H	-6.472826	-0.025876	1.981018
H	-6.747146	2.378230	2.476462
H	-6.029912	4.247567	-1.080803
H	-4.296760	6.546658	2.101243
H	-5.749907	6.151682	-2.601844
H	-4.047875	8.468084	0.569362
H	-4.762052	8.273992	-1.796696

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	1.963180
Br2	C16	1.932743
Br3	C16	1.945017
Br4	C16	1.937304
O5	C15	1.341882
O5	C17	1.427447
O6	C15	1.203714
O7	C25	1.369356
O7	C22	1.362311
N8	C19	1.148321
C9	C11	1.519758
C9	C13	1.509875
C9	C10	1.493994
C9	C14	1.509209
C10	H31	1.085394
C10	C12	1.500074
C10	C11	1.510515
C11	C15	1.473935
C11	H32	1.084160
C12	C16	1.539414
C12	H33	1.093297
C13	H35	1.090078
C13	H34	1.090545
C13	H36	1.091265
C14	H37	1.091321
C14	H39	1.087461
C14	H38	1.091407
C17	C19	1.464550
C17	H40	1.094248
C17	C18	1.508604
C18	C21	1.388831
C18	C20	1.390574
C20	H41	1.084168
C20	C22	1.387574
C21	C23	1.387429
C21	H42	1.081980
C22	C24	1.389469
C23	C24	1.384627
C23	H43	1.082011
C24	H44	1.082790
C25	C27	1.387744
C25	C26	1.389965
C26	H45	1.082828
C26	C28	1.387773
C27	C29	1.387299
C27	H46	1.082923
C28	C30	1.388335
C28	H47	1.082467
C29	H48	1.082397
C29	C30	1.387937
C30	H49	1.082004

Solvation input


CPCM Dielectric	-0.02895481Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.14576293	Eh
Nuclear Repulsion	5461.11424631	Eh
Electronic Energy	-16888.26000924	Eh
One Electron Energy	-26753.09450069	Eh
Two Electron Energy	9864.83449145	Eh
Potential Energy	-22834.80434416	Eh
Kinetic Energy	11407.65858123	Eh
Virial Ratio	2.00170825
Dispersion correction	-0.028988876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-149.66054	149.25345	-0.40709
y	113.00653	-112.55505	0.45148
z	38.16028	-36.52480	1.63548
μ [Debye]			4.43494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14576293	Eh
Final Single Point Energy	-11427.1747518
CPCM Dielectric	-0.02895481	Eh
Nuclear Repulsion	5461.11424631	Eh
Dispersion correction	-0.028988876	Eh

Report data

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