Tralomethrin_CONF55_octanol

Title:	Tralomethrin_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443622
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_CONF55_octanol
Br	3.474975	-1.827794	-1.444520
Br	3.204739	0.951130	0.600904
Br	1.478232	-0.734378	2.610537
Br	4.350611	-1.697116	1.865543
O	-2.534694	-1.061904	0.857200
O	-1.450673	0.594602	-0.178171
O	-5.571464	2.839746	-2.324593
N	-5.228834	-1.393473	2.738462
C	-0.022684	-1.986562	-1.416416
C	0.886284	-1.150953	-0.568499
C	-0.448552	-1.575123	-0.016003
C	2.163809	-1.683707	0.010859
C	0.224836	-3.463633	-1.606627
C	-0.640373	-1.334896	-2.628335
C	-1.487389	-0.548947	0.193321
C	2.761408	-0.845444	1.154673
C	-3.656719	-0.202445	1.025852
C	-4.382323	0.045663	-0.276157
C	-4.527808	-0.887631	1.982814
C	-4.643593	1.351381	-0.661578
C	-4.754072	-1.023976	-1.081502
C	-5.262842	1.589559	-1.882252
C	-5.387841	-0.770906	-2.287863
C	-5.636272	0.529929	-2.698021
C	-4.801741	3.923749	-1.996062
C	-3.412749	3.875999	-1.969678
C	-5.474540	5.112066	-1.749273
C	-2.702848	5.031495	-1.675774
C	-4.750219	6.262181	-1.471473
C	-3.363612	6.226522	-1.425345
H	0.937013	-0.112183	-0.879540
H	-0.468013	-2.391766	0.697261
H	2.029467	-2.698939	0.393754
H	0.635644	-3.952722	-0.723142
H	-0.715736	-3.966289	-1.839457
H	0.905585	-3.640534	-2.440178
H	-0.005227	-1.506336	-3.499027
H	-1.618748	-1.769333	-2.843095
H	-0.764246	-0.258735	-2.524971
H	-3.357481	0.747598	1.481214
H	-4.352684	2.169479	-0.014547
H	-4.553838	-2.043946	-0.777373
H	-5.683533	-1.594312	-2.924345
H	-6.119676	0.725218	-3.647018
H	-2.880386	2.954486	-2.171111
H	-6.556738	5.135478	-1.780612
H	-1.621481	4.992731	-1.648707
H	-5.277681	7.188317	-1.282464
H	-2.801703	7.123137	-1.199177

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	1.964191
Br2	C16	1.931549
Br3	C16	1.943815
Br4	C16	1.938104
O5	C15	1.341905
O5	C17	1.423395
O6	C15	1.202938
O7	C22	1.361573
O7	C25	1.369477
N8	C19	1.148180
C9	C13	1.509697
C9	C11	1.520461
C9	C14	1.508296
C9	C10	1.497808
C10	H31	1.085524
C10	C11	1.505642
C10	C12	1.500517
C11	H32	1.084449
C11	C15	1.475139
C12	H33	1.093322
C12	C16	1.538870
C13	H34	1.090191
C13	H36	1.090651
C13	H35	1.091581
C14	H37	1.091287
C14	H39	1.088187
C14	H38	1.091822
C17	C18	1.511055
C17	H40	1.095208
C17	C19	1.464258
C18	C20	1.386258
C18	C21	1.389570
C20	C22	1.389332
C20	H41	1.082849
C21	C23	1.386007
C21	H42	1.083017
C22	C24	1.388432
C23	C24	1.386405
C23	H43	1.081915
C24	H44	1.082780
C25	C27	1.387682
C25	C26	1.390063
C26	C28	1.387627
C26	H45	1.083131
C27	C29	1.387292
C27	H46	1.082905
C28	H47	1.082400
C28	C30	1.388313
C29	H48	1.082436
C29	C30	1.387832
C30	H49	1.082041

Solvation input


CPCM Dielectric	-0.03060697Eh
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	-11427.14524677	Eh
Nuclear Repulsion	5545.53448051	Eh
Electronic Energy	-16972.67972727	Eh
One Electron Energy	-26921.46538414	Eh
Two Electron Energy	9948.78565687	Eh
Potential Energy	-22834.80782851	Eh
Kinetic Energy	11407.66258174	Eh
Virial Ratio	2.00170786
Dispersion correction	-0.030063314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-155.44123	155.82204	0.38081
y	36.91843	-37.30126	-0.38283
z	-59.02377	57.69543	-1.32835
μ [Debye]			3.64469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14524677	Eh
Final Single Point Energy	-11427.17531008
CPCM Dielectric	-0.03060697	Eh
Nuclear Repulsion	5545.53448051	Eh
Dispersion correction	-0.030063314	Eh

Report data

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