Tralomethrin_CONF55_water

Title:	Tralomethrin_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414403
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_CONF55_water
Br	3.463582	-1.829821	-1.449698
Br	3.207386	0.960267	0.571642
Br	1.463461	-0.704600	2.583207
Br	4.349736	-1.661858	1.868405
O	-2.532549	-1.060210	0.863584
O	-1.458623	0.592087	-0.191271
O	-5.572287	2.840584	-2.324229
N	-5.244616	-1.396417	2.724498
C	-0.027380	-1.991356	-1.418608
C	0.882393	-1.150796	-0.577977
C	-0.449800	-1.574011	-0.018357
C	2.157454	-1.680489	0.008201
C	0.224013	-3.468240	-1.602078
C	-0.650844	-1.346789	-2.631021
C	-1.489046	-0.550518	0.189874
C	2.758911	-0.830115	1.140221
C	-3.656258	-0.201309	1.028518
C	-4.379452	0.044872	-0.274940
C	-4.528344	-0.886581	1.982790
C	-4.645280	1.350182	-0.658439
C	-4.743500	-1.025424	-1.082935
C	-5.260000	1.586401	-1.881300
C	-5.374463	-0.773423	-2.291033
C	-5.626344	0.527331	-2.700411
C	-4.798552	3.925858	-1.990430
C	-3.410611	3.871355	-1.945525
C	-5.469840	5.117753	-1.758986
C	-2.699623	5.025368	-1.647685
C	-4.744126	6.266231	-1.477140
C	-3.358413	6.224597	-1.412078
H	0.933003	-0.114238	-0.896046
H	-0.463895	-2.387875	0.697986
H	2.021358	-2.692562	0.398838
H	0.629516	-3.951655	-0.713455
H	-0.713967	-3.971894	-1.840689
H	0.911114	-3.643918	-2.430364
H	-0.020839	-1.526976	-3.503107
H	-1.631262	-1.780937	-2.835008
H	-0.770316	-0.269839	-2.533977
H	-3.360032	0.748712	1.485440
H	-4.360621	2.167627	-0.008059
H	-4.539762	-2.044484	-0.778928
H	-5.664725	-1.596820	-2.929382
H	-6.106832	0.721330	-3.650804
H	-2.879902	2.946581	-2.134326
H	-6.550997	5.146234	-1.805047
H	-1.619333	4.982006	-1.605619
H	-5.269814	7.195254	-1.300150
H	-2.795796	7.119508	-1.182576

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	1.963094
Br2	C16	1.931290
Br3	C16	1.943233
Br4	C16	1.937207
O5	C15	1.342598
O5	C17	1.423951
O6	C15	1.204883
O7	C22	1.366267
O7	C25	1.374011
N8	C19	1.150265
C9	C13	1.509320
C9	C11	1.520960
C9	C14	1.508018
C9	C10	1.496960
C10	H31	1.085441
C10	C11	1.505664
C10	C12	1.499987
C11	H32	1.084306
C11	C15	1.473408
C12	H33	1.093349
C12	C16	1.538296
C13	H34	1.089850
C13	H36	1.090426
C13	H35	1.091059
C14	H37	1.090829
C14	H39	1.087894
C14	H38	1.091474
C17	C18	1.510833
C17	H40	1.095019
C17	C19	1.463136
C18	C20	1.386207
C18	C21	1.389576
C20	C22	1.388909
C20	H41	1.082701
C21	C23	1.386045
C21	H42	1.082780
C22	C24	1.388085
C23	C24	1.386721
C23	H43	1.081538
C24	H44	1.082475
C25	C27	1.387374
C25	C26	1.389736
C26	C28	1.387789
C26	H45	1.082823
C27	C29	1.387480
C27	H46	1.082512
C28	H47	1.081978
C28	C30	1.388404
C29	H48	1.082015
C29	C30	1.387864
C30	H49	1.081700

Solvation input


CPCM Dielectric	-0.03606630Eh
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	-11427.12928150	Eh
Nuclear Repulsion	5550.12391821	Eh
Electronic Energy	-16977.25319971	Eh
One Electron Energy	-26930.67468450	Eh
Two Electron Energy	9953.42148479	Eh
Potential Energy	-22834.78236974	Eh
Kinetic Energy	11407.65308824	Eh
Virial Ratio	2.00170729
Dispersion correction	-0.030117775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-155.25436	155.67682	0.42246
y	36.35617	-36.83389	-0.47771
z	-58.55819	57.25930	-1.29889
μ [Debye]			3.67797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1292815	Eh
Final Single Point Energy	-11427.15939928
CPCM Dielectric	-0.0360663	Eh
Nuclear Repulsion	5550.12391821	Eh
Dispersion correction	-0.030117775	Eh

Report data

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