Tralomethrin_CONF68_octanol

Title:	Tralomethrin_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407644
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_CONF68_octanol
Br	3.535883	-1.662005	2.179515
Br	2.073230	-3.841691	-0.063636
Br	1.457096	-1.426897	-1.969144
Br	4.410800	-2.026865	-1.129009
O	-1.732574	0.748210	-0.623202
O	-1.899130	-1.132838	0.575011
O	-5.088392	4.307066	1.406579
N	-3.206942	1.824894	-3.374332
C	0.551440	0.165228	2.098310
C	0.996637	-0.934214	1.188542
C	0.114371	0.162052	0.643075
C	2.405433	-1.065835	0.690310
C	1.488105	1.284837	2.483067
C	-0.417591	-0.193271	3.197182
C	-1.258408	-0.175394	0.227225
C	2.579719	-2.028025	-0.498131
C	-3.070476	0.576007	-1.083835
C	-4.075464	1.127346	-0.102461
C	-3.129639	1.280877	-2.365999
C	-4.099479	2.491773	0.166316
C	-4.944483	0.262854	0.547375
C	-5.023750	2.986691	1.074815
C	-5.850220	0.770880	1.468068
C	-5.899532	2.129487	1.730300
C	-4.890595	5.274091	0.456496
C	-4.169724	6.395883	0.839909
C	-5.435262	5.181360	-0.818843
C	-3.993491	7.435439	-0.062329
C	-5.240452	6.223630	-1.713663
C	-4.521313	7.352484	-1.343255
H	0.491111	-1.878221	1.366421
H	0.593211	0.923536	0.037973
H	2.805306	-0.093892	0.388337
H	2.075319	1.014814	3.361413
H	2.179219	1.564760	1.688033
H	0.910676	2.176035	2.734752
H	-1.070373	0.650045	3.429119
H	-1.043619	-1.050009	2.957816
H	0.138233	-0.439996	4.103452
H	-3.283238	-0.478240	-1.286972
H	-3.408394	3.162650	-0.331805
H	-4.917519	-0.798175	0.336358
H	-6.531211	0.103700	1.979656
H	-6.613501	2.529695	2.439168
H	-3.756953	6.455961	1.839240
H	-6.009047	4.312767	-1.117435
H	-3.434255	8.311501	0.240143
H	-5.661917	6.150986	-2.708034
H	-4.377366	8.161926	-2.046721

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	1.962414
Br2	C16	1.932538
Br3	C16	1.945640
Br4	C16	1.936715
O5	C15	1.342052
O5	C17	1.425419
O6	C15	1.203403
O7	C25	1.370007
O7	C22	1.362951
N8	C19	1.148332
C9	C13	1.509604
C9	C11	1.519457
C9	C10	1.494875
C9	C14	1.508331
C10	H31	1.085517
C10	C12	1.500088
C10	C11	1.509214
C11	C15	1.473541
C11	H32	1.084110
C12	C16	1.539018
C12	H33	1.093508
C13	H35	1.089988
C13	H36	1.091331
C13	H34	1.090516
C14	H39	1.091393
C14	H38	1.087753
C14	H37	1.091376
C17	C19	1.464338
C17	H40	1.094518
C17	C18	1.508997
C18	C21	1.387381
C18	C20	1.390855
C20	H41	1.084343
C20	C22	1.387296
C21	C23	1.387849
C21	H42	1.082145
C22	C24	1.389767
C23	C24	1.384561
C23	H43	1.081943
C24	H44	1.082780
C25	C27	1.389874
C25	C26	1.387472
C26	C28	1.387720
C26	H45	1.082890
C27	C29	1.387437
C27	H46	1.082977
C28	H47	1.082460
C28	C30	1.387894
C29	C30	1.388767
C29	H48	1.082443
C30	H49	1.082027

Solvation input


CPCM Dielectric	-0.02967357Eh
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	-11427.14614352	Eh
Nuclear Repulsion	5477.81395658	Eh
Electronic Energy	-16904.96010009	Eh
One Electron Energy	-26786.44854584	Eh
Two Electron Energy	9881.48844575	Eh
Potential Energy	-22834.80924120	Eh
Kinetic Energy	11407.66309768	Eh
Virial Ratio	2.00170789
Dispersion correction	-0.029137049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-145.20877	144.99365	-0.21511
y	120.76343	-120.02486	0.73856
z	27.95615	-26.55142	1.40473
μ [Debye]			4.07085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14614352	Eh
Final Single Point Energy	-11427.17528057
CPCM Dielectric	-0.02967357	Eh
Nuclear Repulsion	5477.81395658	Eh
Dispersion correction	-0.029137049	Eh

Report data

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