Tralomethrin_CONF83_octanol

Title:	Tralomethrin_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406385
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_CONF83_octanol
Br	3.935792	-1.590666	-1.017496
Br	3.257681	-0.050730	1.998689
Br	0.861689	-2.034957	2.429474
Br	3.759223	-3.152014	2.026767
O	-2.404981	-0.950425	0.009073
O	-1.081527	0.848007	0.088918
O	-5.163511	4.169664	-0.983752
N	-5.376799	-1.828964	1.109737
C	0.591238	-1.007675	-1.893452
C	1.246595	-0.870195	-0.555496
C	-0.204869	-1.266228	-0.625507
C	2.254883	-1.854259	-0.040717
C	0.834804	-2.221374	-2.757105
C	0.366589	0.251356	-2.692507
C	-1.227768	-0.323350	-0.141645
C	2.530210	-1.761799	1.469348
C	-3.502976	-0.146398	0.414591
C	-3.998806	0.763492	-0.685809
C	-4.545484	-1.100467	0.798849
C	-4.322623	2.074581	-0.377200
C	-4.129531	0.290123	-1.985945
C	-4.800659	2.916556	-1.372520
C	-4.593134	1.147552	-2.971620
C	-4.937014	2.458946	-2.676917
C	-4.996778	5.239507	-1.822881
C	-3.819551	5.443152	-2.532128
C	-6.031552	6.161016	-1.885518
C	-3.690280	6.582625	-3.312941
C	-5.883247	7.301787	-2.661577
C	-4.716757	7.515425	-3.382113
H	1.426613	0.158646	-0.259545
H	-0.445038	-2.310704	-0.460997
H	1.942890	-2.880157	-0.254743
H	-0.022724	-2.384148	-3.412281
H	1.710947	-2.078705	-3.390382
H	0.977593	-3.137854	-2.184592
H	0.261746	1.140856	-2.074785
H	1.213973	0.416389	-3.359966
H	-0.528901	0.160914	-3.310302
H	-3.252978	0.439926	1.305647
H	-4.207765	2.447708	0.633609
H	-3.877353	-0.732925	-2.234671
H	-4.700989	0.789326	-3.986955
H	-5.311764	3.106415	-3.459412
H	-3.006223	4.730199	-2.474524
H	-6.941454	5.989403	-1.323991
H	-2.773494	6.743300	-3.865567
H	-6.689958	8.022222	-2.705678
H	-4.606023	8.403291	-3.990615

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	1.961895
Br2	C16	1.933177
Br3	C16	1.944330
Br4	C16	1.937495
O5	C15	1.342300
O5	C17	1.420034
O6	C15	1.202756
O7	C22	1.361279
O7	C25	1.369855
N8	C19	1.148235
C9	C10	1.496168
C9	C14	1.508017
C9	C13	1.509399
C9	C11	1.519316
C10	H31	1.085591
C10	C11	1.506151
C10	C12	1.500008
C11	H32	1.084285
C11	C15	1.472910
C12	C16	1.537742
C12	H33	1.093441
C13	H36	1.089998
C13	H34	1.091378
C13	H35	1.090422
C14	H37	1.088018
C14	H38	1.091236
C14	H39	1.091674
C17	H40	1.095562
C17	C19	1.464488
C17	C18	1.511498
C18	C20	1.385298
C18	C21	1.389792
C20	C22	1.388561
C20	H41	1.083582
C21	H42	1.082629
C21	C23	1.386242
C22	C24	1.389047
C23	C24	1.387392
C23	H43	1.082065
C24	H44	1.082567
C25	C26	1.389376
C25	C27	1.387033
C26	H45	1.083108
C26	C28	1.387364
C27	C29	1.387667
C27	H46	1.082906
C28	C30	1.388724
C28	H47	1.082455
C29	C30	1.387628
C29	H48	1.082476
C30	H49	1.082055

Solvation input


CPCM Dielectric	-0.03161106Eh
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	-11427.14556576	Eh
Nuclear Repulsion	5441.92741376	Eh
Electronic Energy	-16869.07297953	Eh
One Electron Energy	-26714.39863419	Eh
Two Electron Energy	9845.32565467	Eh
Potential Energy	-22834.82985897	Eh
Kinetic Energy	11407.68429321	Eh
Virial Ratio	2.00170598
Dispersion correction	-0.029124251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-146.29687	146.74766	0.45079
y	89.94740	-89.41633	0.53107
z	-88.37334	86.19196	-2.18137
μ [Debye]			5.82046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14556576	Eh
Final Single Point Energy	-11427.17469001
CPCM Dielectric	-0.03161106	Eh
Nuclear Repulsion	5441.92741376	Eh
Dispersion correction	-0.029124251	Eh

Report data

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