Tralomethrin_CONF43_octanol

Title:	Tralomethrin_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403527
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_CONF43_octanol
Br	3.742758	-0.604407	-1.294961
Br	3.019497	0.169471	1.999151
Br	0.863613	-2.111560	2.033383
Br	3.834479	-2.793568	1.340693
O	-2.508756	-0.796719	0.199914
O	-1.422873	1.160075	0.232016
O	-5.490719	3.416965	-1.880926
N	-4.626460	-2.066051	2.388116
C	0.336136	-0.204858	-1.975865
C	1.022850	-0.272902	-0.650272
C	-0.403549	-0.759257	-0.769195
C	2.132505	-1.242372	-0.368028
C	0.637827	-1.215235	-3.057780
C	0.019009	1.162887	-2.528357
C	-1.460644	-0.004310	-0.071604
C	2.450887	-1.454699	1.121541
C	-3.633355	-0.202369	0.851601
C	-4.626026	0.297923	-0.167475
C	-4.187199	-1.256104	1.702956
C	-4.608916	1.645514	-0.503435
C	-5.490357	-0.579331	-0.811829
C	-5.445243	2.106240	-1.512301
C	-6.343908	-0.097418	-1.791651
C	-6.318342	1.239733	-2.155340
C	-4.351322	4.176871	-1.903547
C	-3.133183	3.682461	-2.356100
C	-4.476149	5.501835	-1.510767
C	-2.035079	4.529478	-2.401074
C	-3.371652	6.339282	-1.572797
C	-2.146071	5.857317	-2.010790
H	1.132902	0.691177	-0.163440
H	-0.558645	-1.831618	-0.799182
H	1.910267	-2.225107	-0.791584
H	-0.219180	-1.299859	-3.728138
H	1.492705	-0.899700	-3.656833
H	0.843736	-2.215306	-2.676550
H	-0.873515	1.128534	-3.155859
H	-0.131981	1.914432	-1.757533
H	0.848628	1.498119	-3.153414
H	-3.319167	0.611971	1.510967
H	-3.946008	2.324505	0.017818
H	-5.509934	-1.630630	-0.552569
H	-7.028430	-0.771854	-2.288829
H	-6.975231	1.613255	-2.930826
H	-3.032196	2.652972	-2.676927
H	-5.432765	5.873936	-1.165663
H	-1.086354	4.144530	-2.753239
H	-3.472653	7.373377	-1.269462
H	-1.284999	6.511280	-2.051096

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	1.964464
Br2	C16	1.931695
Br3	C16	1.944829
Br4	C16	1.937763
O5	C17	1.429220
O5	C15	1.341705
O6	C15	1.203912
O7	C25	1.369742
O7	C22	1.362333
N8	C19	1.148220
C9	C10	1.494457
C9	C14	1.508822
C9	C13	1.510768
C9	C11	1.520048
C10	H31	1.085617
C10	C12	1.500289
C10	C11	1.511720
C11	H32	1.083934
C11	C15	1.474459
C12	H33	1.092958
C12	C16	1.537942
C13	H36	1.089898
C13	H34	1.091330
C13	H35	1.090524
C14	H37	1.091576
C14	H39	1.091487
C14	H38	1.087101
C17	C18	1.508046
C17	H40	1.093905
C17	C19	1.463525
C18	C20	1.388943
C18	C21	1.389905
C20	C22	1.389072
C20	H41	1.082673
C21	H42	1.082972
C21	C23	1.385944
C22	C24	1.388033
C23	C24	1.385964
C23	H43	1.081952
C24	H44	1.082774
C25	C26	1.390363
C25	C27	1.387583
C26	C28	1.387549
C26	H45	1.083040
C27	C29	1.387472
C27	H46	1.082899
C28	H47	1.082721
C28	C30	1.388451
C29	H48	1.082389
C29	C30	1.387868
C30	H49	1.082006

Solvation input


CPCM Dielectric	-0.02937953Eh
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	-11427.14515187	Eh
Nuclear Repulsion	5589.19386275	Eh
Electronic Energy	-17016.33901462	Eh
One Electron Energy	-27008.70055168	Eh
Two Electron Energy	9992.36153706	Eh
Potential Energy	-22834.80437839	Eh
Kinetic Energy	11407.65922652	Eh
Virial Ratio	2.00170814
Dispersion correction	-0.030990314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-141.02685	141.15094	0.12410
y	72.99152	-72.54169	0.44983
z	-69.57425	67.43437	-2.13988
μ [Debye]			5.56696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14515187	Eh
Final Single Point Energy	-11427.17614218
CPCM Dielectric	-0.02937953	Eh
Nuclear Repulsion	5589.19386275	Eh
Dispersion correction	-0.030990314	Eh

Report data

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