Tralomethrin_CONF40_water

Title:	Tralomethrin_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464764
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_CONF40_water
Br	3.817806	0.689058	0.055955
Br	2.655659	-1.575239	2.373819
Br	0.810307	-2.849905	0.179675
Br	3.907098	-2.715360	-0.281062
O	-2.464514	-0.538211	-0.596166
O	-1.732985	0.256986	1.366091
O	-4.741169	3.876734	-1.296494
N	-4.690580	-2.835432	-1.367548
C	0.463786	1.532588	-0.551683
C	1.014211	0.374028	0.215056
C	-0.279208	0.206228	-0.542595
C	2.216015	-0.404908	-0.232195
C	1.049463	1.934151	-1.883712
C	-0.065027	2.708480	0.230637
C	-1.526767	-0.001270	0.208592
C	2.396733	-1.761954	0.468975
C	-3.745511	-0.783994	-0.050706
C	-4.684370	0.400716	-0.184438
C	-4.265074	-1.933124	-0.795819
C	-4.246842	1.615370	-0.685877
C	-6.008501	0.243515	0.215482
C	-5.144648	2.673323	-0.772324
C	-6.893343	1.301215	0.098255
C	-6.465910	2.528783	-0.390408
C	-3.701545	4.540994	-0.692043
C	-3.505251	4.516917	0.683441
C	-2.873918	5.293968	-1.513908
C	-2.470726	5.263231	1.231568
C	-1.847527	6.037969	-0.950021
C	-1.639903	6.026626	0.422908
H	0.908337	0.470083	1.291158
H	-0.230512	-0.327731	-1.484528
H	2.177519	-0.594528	-1.308246
H	1.893644	2.609728	-1.743279
H	1.386864	1.088195	-2.481775
H	0.296600	2.464246	-2.468881
H	-0.410864	2.445878	1.227739
H	0.724058	3.453355	0.343881
H	-0.890042	3.180042	-0.305938
H	-3.678191	-1.083985	1.001001
H	-3.229878	1.763754	-1.026406
H	-6.352474	-0.703979	0.612119
H	-7.924204	1.175187	0.400061
H	-7.152136	3.361254	-0.474839
H	-4.151728	3.935462	1.328720
H	-3.037295	5.301010	-2.584139
H	-2.320560	5.248540	2.303166
H	-1.204045	6.624911	-1.592292
H	-0.836912	6.606002	0.858359

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	1.961001
Br2	C16	1.931408
Br3	C16	1.945271
Br4	C16	1.937199
O5	C17	1.413821
O5	C15	1.347335
O6	C15	1.203755
O7	C25	1.373834
O7	C22	1.373225
N8	C19	1.149821
C9	C13	1.509494
C9	C14	1.508108
C9	C11	1.520314
C9	C10	1.494362
C10	H31	1.085556
C10	C12	1.500369
C10	C11	1.508352
C11	H32	1.083846
C11	C15	1.470966
C12	H33	1.093308
C12	C16	1.538139
C13	H35	1.089569
C13	H34	1.090306
C13	H36	1.090975
C14	H39	1.091299
C14	H37	1.087555
C14	H38	1.091017
C17	H40	1.095725
C17	C19	1.464800
C17	C18	1.517524
C18	C20	1.385011
C18	C21	1.392110
C20	H41	1.082679
C20	C22	1.390249
C21	H42	1.083228
C21	C23	1.383986
C22	C24	1.382926
C23	C24	1.388673
C23	H43	1.081501
C24	H44	1.082147
C25	C26	1.389628
C25	C27	1.388308
C26	C28	1.388405
C26	H45	1.082778
C27	H46	1.082652
C27	C29	1.387438
C28	H47	1.082168
C28	C30	1.388153
C29	H48	1.082165
C29	C30	1.388586
C30	H49	1.081706

Solvation input


CPCM Dielectric	-0.03584080Eh
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	-11427.12947724	Eh
Nuclear Repulsion	5637.95035317	Eh
Electronic Energy	-17065.07983041	Eh
One Electron Energy	-27106.08042984	Eh
Two Electron Energy	10041.00059942	Eh
Potential Energy	-22834.77049481	Eh
Kinetic Energy	11407.64101757	Eh
Virial Ratio	2.00170837
Dispersion correction	-0.032708771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-135.30151	135.44058	0.13907
y	105.72873	-103.89749	1.83125
z	-24.85250	24.84570	-0.00680
μ [Debye]			4.66810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12947724	Eh
Final Single Point Energy	-11427.16218601
CPCM Dielectric	-0.0358408	Eh
Nuclear Repulsion	5637.95035317	Eh
Dispersion correction	-0.032708771	Eh

Report data

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