Tralomethrin_CONF46_water

Title:	Tralomethrin_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403453
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_CONF46_water
Br	3.563967	-1.522014	-1.387288
Br	3.127725	1.164133	0.725421
Br	1.369104	-0.631178	2.608199
Br	4.304215	-1.479459	1.961611
O	-2.562631	-1.257433	0.687632
O	-1.556065	0.578328	-0.102186
O	-5.478880	2.662105	-2.442795
N	-5.266233	-2.009384	2.411555
C	0.086371	-1.796840	-1.518068
C	0.915542	-0.978078	-0.576901
C	-0.404984	-1.524724	-0.105685
C	2.196116	-1.482776	0.020806
C	0.427597	-3.236063	-1.818542
C	-0.533291	-1.081349	-2.692820
C	-1.524997	-0.600519	0.145359
C	2.718646	-0.660044	1.210201
C	-3.762156	-0.512805	0.886739
C	-4.460033	-0.214348	-0.418306
C	-4.592873	-1.361529	1.741342
C	-4.658617	1.105983	-0.790606
C	-4.856741	-1.255313	-1.250418
C	-5.238066	1.383494	-2.021757
C	-5.456516	-0.961594	-2.464263
C	-5.640436	0.355134	-2.860851
C	-4.574807	3.663568	-2.186155
C	-5.099775	4.927043	-1.953842
C	-3.200146	3.459134	-2.216048
C	-4.240665	5.996893	-1.749412
C	-2.354266	4.537368	-1.995799
C	-2.865607	5.807097	-1.762124
H	0.916384	0.082320	-0.808811
H	-0.385719	-2.395571	0.540440
H	2.087983	-2.514398	0.366843
H	1.139187	-3.301644	-2.641879
H	0.843059	-3.770744	-0.964902
H	-0.475385	-3.768506	-2.121137
H	-0.721896	-0.026376	-2.503485
H	0.137462	-1.142489	-3.550990
H	-1.476922	-1.551019	-2.975323
H	-3.564870	0.412211	1.438059
H	-4.352658	1.905216	-0.127006
H	-4.703562	-2.286612	-0.957124
H	-5.774319	-1.763285	-3.116897
H	-6.095992	0.583813	-3.815770
H	-6.172745	5.070613	-1.939300
H	-2.783097	2.478647	-2.409243
H	-4.652825	6.981468	-1.571597
H	-1.283984	4.378733	-2.014488
H	-2.197783	6.641252	-1.594362

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	1.963488
Br2	C16	1.931315
Br3	C16	1.943321
Br4	C16	1.936514
O5	C17	1.425824
O5	C15	1.342490
O6	C15	1.204958
O7	C25	1.373368
O7	C22	1.367520
N8	C19	1.149920
C9	C13	1.509332
C9	C11	1.519968
C9	C10	1.497896
C9	C14	1.508625
C10	H31	1.085462
C10	C11	1.504877
C10	C12	1.500614
C11	H32	1.084538
C11	C15	1.473637
C12	H33	1.093471
C12	C16	1.537721
C13	H35	1.089584
C13	H34	1.090204
C13	H36	1.091071
C14	H38	1.090919
C14	H37	1.088296
C14	H39	1.091255
C17	C18	1.509719
C17	H40	1.094774
C17	C19	1.463137
C18	C20	1.386116
C18	C21	1.390466
C20	H41	1.082935
C20	C22	1.388707
C21	C23	1.385432
C21	H42	1.083080
C22	C24	1.386905
C23	C24	1.387401
C23	H43	1.081498
C24	H44	1.082449
C25	C26	1.387779
C25	C27	1.390101
C26	H45	1.082630
C26	C28	1.387242
C27	C29	1.388024
C27	H46	1.082871
C28	C30	1.388153
C28	H47	1.082073
C29	H48	1.082136
C29	C30	1.388627
C30	H49	1.081641

Solvation input


CPCM Dielectric	-0.03594989Eh
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	-11427.12941290	Eh
Nuclear Repulsion	5577.06208348	Eh
Electronic Energy	-17004.19149638	Eh
One Electron Energy	-26984.56220866	Eh
Two Electron Energy	9980.37071228	Eh
Potential Energy	-22834.78009884	Eh
Kinetic Energy	11407.65068594	Eh
Virial Ratio	2.00170751
Dispersion correction	-0.030456120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-151.04799	151.49885	0.45086
y	28.56338	-28.95316	-0.38978
z	-65.38156	63.98651	-1.39506
μ [Debye]			3.85599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1294129	Eh
Final Single Point Energy	-11427.15986902
CPCM Dielectric	-0.03594989	Eh
Nuclear Repulsion	5577.06208348	Eh
Dispersion correction	-0.030456120	Eh

Report data

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