Tralomethrin_CONF94_water

Title:	Tralomethrin_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464799
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF94_water
Br	4.062721	-1.648419	-0.813425
Br	3.254380	-0.158413	2.186631
Br	0.776265	-2.067123	2.444140
Br	3.643974	-3.281077	2.176104
O	-2.314278	-0.811709	-0.210704
O	-0.942691	0.939526	0.008017
O	-5.094066	4.346640	-1.179354
N	-5.416395	-1.574637	0.633743
C	0.823888	-0.921505	-1.878747
C	1.376170	-0.848630	-0.490996
C	-0.079536	-1.188331	-0.685116
C	2.317896	-1.880102	0.057476
C	1.090490	-2.116066	-2.761980
C	0.718218	0.369106	-2.651974
C	-1.106788	-0.223692	-0.259574
C	2.502707	-1.833134	1.583112
C	-3.407490	0.022381	0.140200
C	-3.806774	0.977671	-0.961640
C	-4.517522	-0.891242	0.415335
C	-4.217075	2.254617	-0.616214
C	-3.802978	0.568167	-2.289710
C	-4.649929	3.128325	-1.605865
C	-4.223914	1.456969	-3.266219
C	-4.657397	2.733850	-2.937559
C	-5.075258	5.426613	-2.032458
C	-6.245572	6.155667	-2.170581
C	-3.909116	5.814930	-2.679159
C	-6.246609	7.294340	-2.965351
C	-3.927666	6.947567	-3.479510
C	-5.092367	7.690531	-3.626043
H	1.569057	0.163754	-0.150215
H	-0.366179	-2.228127	-0.573767
H	1.983015	-2.889469	-0.197143
H	2.024818	-1.990791	-3.309650
H	1.141016	-3.056295	-2.213539
H	0.289204	-2.213559	-3.495891
H	1.628846	0.515114	-3.234752
H	-0.119718	0.333929	-3.350012
H	0.596208	1.243541	-2.016908
H	-3.202357	0.573194	1.064538
H	-4.209168	2.573285	0.419266
H	-3.483424	-0.428060	-2.566264
H	-4.229122	1.150457	-4.303556
H	-4.998006	3.401211	-3.718081
H	-7.144262	5.839932	-1.656179
H	-2.995577	5.246015	-2.558944
H	-7.158235	7.867457	-3.071120
H	-3.021583	7.253478	-3.985662
H	-5.097987	8.575263	-4.248419

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	1.963813
Br2	C16	1.932340
Br3	C16	1.943379
Br4	C16	1.936664
O5	C15	1.343944
O5	C17	1.419138
O6	C15	1.204827
O7	C22	1.365086
O7	C25	1.376402
N8	C19	1.150088
C9	C10	1.495386
C9	C14	1.508218
C9	C13	1.509355
C9	C11	1.520568
C10	H31	1.085476
C10	C12	1.500535
C10	C11	1.507368
C11	H32	1.084315
C11	C15	1.472026
C12	C16	1.537507
C12	H33	1.093525
C13	H35	1.089666
C13	H36	1.090958
C13	H34	1.090232
C14	H39	1.087581
C14	H37	1.090959
C14	H38	1.091160
C17	H40	1.095388
C17	C19	1.463755
C17	C18	1.511972
C18	C20	1.385012
C18	C21	1.389776
C20	C22	1.389294
C20	H41	1.083435
C21	H42	1.082158
C21	C23	1.385903
C22	C24	1.388912
C23	C24	1.387930
C23	H43	1.081686
C24	H44	1.081943
C25	C27	1.388848
C25	C26	1.385725
C26	C28	1.388610
C26	H45	1.082563
C27	C29	1.387001
C27	H46	1.082899
C28	C30	1.387716
C28	H47	1.081995
C29	H48	1.082016
C29	C30	1.389243
C30	H49	1.081727

Solvation input


CPCM Dielectric	-0.03728374Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.12979616	Eh
Nuclear Repulsion	5418.50218298	Eh
Electronic Energy	-16845.63197914	Eh
One Electron Energy	-26667.64757862	Eh
Two Electron Energy	9822.01559948	Eh
Potential Energy	-22834.78348584	Eh
Kinetic Energy	11407.65368968	Eh
Virial Ratio	2.00170728
Dispersion correction	-0.028994319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-143.16105	143.72453	0.56348
y	96.49859	-95.94496	0.55363
z	-96.16976	93.92745	-2.24230
μ [Debye]			6.04282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12979616	Eh
Final Single Point Energy	-11427.15879048
CPCM Dielectric	-0.03728374	Eh
Nuclear Repulsion	5418.50218298	Eh
Dispersion correction	-0.028994319	Eh

Report data

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