Tralomethrin_CONF64_water

Title:	Tralomethrin_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403435
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_CONF64_water
Br	3.639814	-0.674317	1.950753
Br	1.955013	-3.578892	1.049842
Br	1.253251	-2.277473	-1.705166
Br	4.246144	-2.557483	-0.851273
O	-1.944044	0.444240	-1.111606
O	-1.882441	-0.823985	0.727634
O	-4.682499	4.373506	0.938144
N	-3.999302	0.904073	-3.651991
C	0.658280	1.029879	1.235392
C	1.031164	-0.384876	0.924343
C	0.082263	0.342529	0.007434
C	2.393172	-0.782719	0.438395
C	1.604626	2.169390	0.945459
C	-0.196270	1.272508	2.453908
C	-1.322575	-0.093373	-0.050136
C	2.464692	-2.186339	-0.187811
C	-3.335755	0.170073	-1.233885
C	-4.162403	0.937667	-0.230279
C	-3.687103	0.581288	-2.593408
C	-4.013631	2.317317	-0.143855
C	-5.051220	0.263218	0.591784
C	-4.788512	3.022608	0.764625
C	-5.808594	0.982564	1.505760
C	-5.686259	2.358670	1.593070
C	-4.367041	5.199322	-0.113986
C	-4.921156	5.037415	-1.377947
C	-3.515454	6.260181	0.157718
C	-4.601079	5.946343	-2.376284
C	-3.215772	7.168914	-0.847302
C	-3.750785	7.013582	-2.118626
H	0.560492	-1.110247	1.580050
H	0.478970	0.716882	-0.929374
H	2.765117	-0.076762	-0.309299
H	2.285262	2.328979	1.782239
H	2.200446	2.018276	0.045789
H	1.035767	3.089440	0.803149
H	0.446214	1.465800	3.314047
H	-0.829805	2.149322	2.310718
H	-0.835095	0.429714	2.708506
H	-3.536618	-0.902944	-1.152747
H	-3.305223	2.831325	-0.783061
H	-5.152040	-0.811718	0.519735
H	-6.503684	0.467441	2.154790
H	-6.280587	2.920557	2.302088
H	-5.596538	4.218253	-1.589682
H	-3.097196	6.376783	1.149411
H	-5.029188	5.819290	-3.361910
H	-2.554604	7.998078	-0.632442
H	-3.510047	7.719817	-2.901769

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	1.962930
Br2	C16	1.931518
Br3	C16	1.943775
Br4	C16	1.936879
O5	C15	1.342375
O5	C17	1.423720
O6	C15	1.205060
O7	C25	1.374214
O7	C22	1.366116
N8	C19	1.149894
C9	C13	1.509343
C9	C14	1.507948
C9	C10	1.495769
C9	C11	1.520568
C10	C12	1.499830
C10	H31	1.085194
C10	C11	1.506736
C11	C15	1.472038
C11	H32	1.084032
C12	C16	1.538635
C12	H33	1.093510
C13	H34	1.090383
C13	H36	1.091029
C13	H35	1.089607
C14	H39	1.087759
C14	H37	1.090865
C14	H38	1.091180
C17	H40	1.094667
C17	C19	1.463163
C17	C18	1.509892
C18	C20	1.390337
C18	C21	1.385880
C20	H41	1.083804
C20	C22	1.386799
C21	H42	1.082055
C21	C23	1.387958
C22	C24	1.390354
C23	C24	1.384289
C23	H43	1.081546
C24	H44	1.082428
C25	C26	1.389552
C25	C27	1.387244
C26	C28	1.387543
C26	H45	1.082589
C27	H46	1.082585
C27	C29	1.387685
C28	C30	1.388664
C28	H47	1.082071
C29	C30	1.388032
C29	H48	1.082045
C30	H49	1.081682

Solvation input


CPCM Dielectric	-0.03575943Eh
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	-11427.12995833	Eh
Nuclear Repulsion	5517.53079444	Eh
Electronic Energy	-16944.66075277	Eh
One Electron Energy	-26865.82456896	Eh
Two Electron Energy	9921.16381619	Eh
Potential Energy	-22834.79058789	Eh
Kinetic Energy	11407.66062955	Eh
Virial Ratio	2.00170669
Dispersion correction	-0.029681703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-137.16933	137.35057	0.18124
y	128.64303	-127.52037	1.12266
z	2.22054	-1.44326	0.77729
μ [Debye]			3.50122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12995833	Eh
Final Single Point Energy	-11427.15964004
CPCM Dielectric	-0.03575943	Eh
Nuclear Repulsion	5517.53079444	Eh
Dispersion correction	-0.029681703	Eh

Report data

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