Tralomethrin_CONF53_water

Title:	Tralomethrin_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403446
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_CONF53_water
Br	3.713848	0.548569	0.069370
Br	2.467307	-1.076075	2.840510
Br	1.025830	-3.130994	0.961730
Br	4.127908	-2.776477	0.776453
O	-2.426570	-1.155758	-1.051910
O	-1.890721	-0.250979	0.921620
O	-3.942552	3.401317	-2.436611
N	-5.062829	-2.494437	-2.513207
C	0.424495	0.823203	-1.054253
C	0.942022	-0.043113	0.053182
C	-0.216696	-0.527368	-0.773385
C	2.256759	-0.762987	-0.027262
C	1.153002	0.931751	-2.371059
C	-0.273824	2.101820	-0.659863
C	-1.558955	-0.619185	-0.175389
C	2.464334	-1.828087	1.061670
C	-3.797883	-1.121740	-0.684509
C	-4.351257	0.285750	-0.640498
C	-4.486866	-1.897407	-1.716718
C	-3.906814	1.228169	-1.558124
C	-5.290466	0.624627	0.321704
C	-4.401090	2.521032	-1.495176
C	-5.792586	1.917889	0.356034
C	-5.352546	2.874372	-0.544977
C	-3.735665	4.714548	-2.084353
C	-3.036015	5.055425	-0.933254
C	-4.201032	5.690138	-2.952197
C	-2.811948	6.395631	-0.653392
C	-3.958298	7.026697	-2.665363
C	-3.270044	7.384772	-1.514628
H	0.684973	0.318006	1.044112
H	-0.009835	-1.273862	-1.532598
H	2.365845	-1.263447	-0.993361
H	1.652943	0.008518	-2.662998
H	0.442962	1.179448	-3.161530
H	1.897536	1.727334	-2.336968
H	-0.791079	2.033284	0.295374
H	0.460501	2.904409	-0.575908
H	-0.998329	2.396252	-1.421118
H	-3.966352	-1.625728	0.273401
H	-3.173191	0.977246	-2.314667
H	-5.624085	-0.111838	1.041293
H	-6.530329	2.188804	1.099123
H	-5.750174	3.880207	-0.503376
H	-2.664184	4.289548	-0.263283
H	-4.743223	5.406129	-3.845118
H	-2.268935	6.665451	0.242847
H	-4.319032	7.789256	-3.342950
H	-3.089091	8.427506	-1.290736

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	1.962811
Br2	C16	1.931270
Br3	C16	1.943412
Br4	C16	1.936045
O5	C15	1.344974
O5	C17	1.420085
O6	C15	1.203775
O7	C25	1.375305
O7	C22	1.368013
N8	C19	1.150032
C9	C14	1.509322
C9	C13	1.508802
C9	C10	1.498249
C9	C11	1.521202
C10	C12	1.501074
C10	C11	1.503444
C10	H31	1.085552
C11	H32	1.084642
C11	C15	1.472307
C12	H33	1.093484
C12	C16	1.537302
C13	H34	1.089738
C13	H35	1.091034
C13	H36	1.090158
C14	H38	1.091069
C14	H37	1.088452
C14	H39	1.091378
C17	C18	1.513006
C17	C19	1.463493
C17	H40	1.095435
C18	C21	1.386645
C18	C20	1.388424
C20	H41	1.083292
C20	C22	1.385556
C21	H42	1.082354
C21	C23	1.387743
C22	C24	1.390322
C23	C24	1.385755
C23	H43	1.081592
C24	H44	1.082378
C25	C26	1.389509
C25	C27	1.386180
C26	H45	1.083368
C26	C28	1.387329
C27	C29	1.388374
C27	H46	1.082562
C28	C30	1.389237
C28	H47	1.082086
C29	H48	1.082012
C29	C30	1.387841
C30	H49	1.081742

Solvation input


CPCM Dielectric	-0.03742643Eh
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	-11427.12931245	Eh
Nuclear Repulsion	5550.39833674	Eh
Electronic Energy	-16977.52764919	Eh
One Electron Energy	-26931.25350143	Eh
Two Electron Energy	9953.72585224	Eh
Potential Energy	-22834.78952689	Eh
Kinetic Energy	11407.66021445	Eh
Virial Ratio	2.00170667
Dispersion correction	-0.031381931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-138.78721	138.94076	0.15354
y	104.08465	-102.30385	1.78080
z	-61.45453	61.64075	0.18622
μ [Debye]			4.56782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12931245	Eh
Final Single Point Energy	-11427.16069438
CPCM Dielectric	-0.03742643	Eh
Nuclear Repulsion	5550.39833674	Eh
Dispersion correction	-0.031381931	Eh

Report data

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