Tralomethrin_CONF66_octanol

Title:	Tralomethrin_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403504
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_CONF66_octanol
Br	3.632104	-1.027702	2.052985
Br	2.179904	-3.735849	0.486025
Br	1.342650	-1.875834	-1.902022
Br	4.359601	-2.144009	-1.116410
O	-1.896403	0.565988	-0.866644
O	-1.906662	-1.029324	0.698994
O	-4.826884	4.348764	1.240969
N	-3.737297	1.262997	-3.512914
C	0.586571	0.647222	1.703579
C	1.016571	-0.633808	1.061636
C	0.066910	0.276238	0.324009
C	2.404264	-0.845286	0.530363
C	1.503382	1.846953	1.741338
C	-0.306226	0.552282	2.916246
C	-1.323872	-0.159060	0.107005
C	2.562064	-2.061377	-0.397914
C	-3.276136	0.322565	-1.118826
C	-4.163109	1.006559	-0.106338
C	-3.517655	0.852144	-2.463137
C	-4.060684	2.382893	0.067105
C	-5.055249	0.259851	0.647436
C	-4.885610	3.011947	0.987715
C	-5.863406	0.902003	1.575858
C	-5.788610	2.273553	1.745196
C	-4.524801	5.246048	0.251278
C	-5.061688	5.151304	-1.027207
C	-3.704928	6.310044	0.599176
C	-4.756866	6.130549	-1.961718
C	-3.420030	7.288741	-0.342278
C	-3.937981	7.200935	-1.626955
H	0.559162	-1.517381	1.496270
H	0.480561	0.876620	-0.478377
H	2.744862	0.031220	-0.026952
H	2.158067	1.809798	2.612506
H	2.127365	1.944333	0.852935
H	0.909579	2.759480	1.815611
H	-0.920965	-0.344953	2.932324
H	0.308674	0.541058	3.817760
H	-0.967657	1.418326	2.977944
H	-3.491084	-0.750096	-1.146524
H	-3.347735	2.954801	-0.515652
H	-5.121959	-0.811850	0.511463
H	-6.563350	0.329280	2.169715
H	-6.424668	2.776310	2.462984
H	-5.714050	4.330443	-1.298325
H	-3.300294	6.373477	1.601715
H	-5.172697	6.056216	-2.958395
H	-2.783036	8.119708	-0.067507
H	-3.708916	7.962164	-2.361008

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	1.964496
Br2	C16	1.931645
Br3	C16	1.945183
Br4	C16	1.937577
O5	C17	1.423557
O5	C15	1.342192
O6	C15	1.203102
O7	C22	1.361861
O7	C25	1.369621
N8	C19	1.148510
C9	C11	1.520161
C9	C13	1.510405
C9	C14	1.508861
C9	C10	1.496004
C10	C11	1.508023
C10	C12	1.500888
C10	H31	1.085740
C11	H32	1.084154
C11	C15	1.473380
C12	C16	1.538011
C12	H33	1.093101
C13	H36	1.091249
C13	H34	1.090379
C13	H35	1.089999
C14	H38	1.091309
C14	H39	1.091481
C14	H37	1.087747
C17	C19	1.464909
C17	H40	1.094336
C17	C18	1.509868
C18	C20	1.390996
C18	C21	1.386240
C20	C22	1.386988
C20	H41	1.083965
C21	H42	1.082350
C21	C23	1.388324
C22	C24	1.390831
C23	C24	1.383987
C23	H43	1.081942
C24	H44	1.082845
C25	C26	1.389873
C25	C27	1.387556
C26	C28	1.387497
C26	H45	1.083002
C27	C29	1.387570
C27	H46	1.082976
C28	C30	1.388656
C28	H47	1.082500
C29	C30	1.387940
C29	H48	1.082482
C30	H49	1.082023

Solvation input


CPCM Dielectric	-0.02996145Eh
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	-11427.14599516	Eh
Nuclear Repulsion	5496.26118044	Eh
Electronic Energy	-16923.40717560	Eh
One Electron Energy	-26823.26089439	Eh
Two Electron Energy	9899.85371879	Eh
Potential Energy	-22834.80692523	Eh
Kinetic Energy	11407.66093007	Eh
Virial Ratio	2.00170807
Dispersion correction	-0.029315547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-142.21775	142.17813	-0.03962
y	123.68516	-122.69977	0.98538
z	18.15312	-16.99352	1.15960
μ [Debye]			3.86924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14599516	Eh
Final Single Point Energy	-11427.17531071
CPCM Dielectric	-0.02996145	Eh
Nuclear Repulsion	5496.26118044	Eh
Dispersion correction	-0.029315547	Eh

Report data

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