Tralomethrin_CONF77_water

Title:	Tralomethrin_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407569
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_CONF77_water
Br	3.484600	-2.493924	-1.164210
Br	3.553600	0.602684	0.365640
Br	1.485215	-0.427260	2.489064
Br	4.208942	-1.912158	2.136891
O	-2.308651	-0.490203	0.843176
O	-1.149330	0.724416	-0.631497
O	-5.292605	2.843382	-2.925539
N	-4.622219	0.100095	3.120366
C	0.000119	-2.139743	-1.352237
C	0.988710	-1.317026	-0.590462
C	-0.409224	-1.476614	-0.047002
C	2.146266	-1.917271	0.149663
C	0.050070	-3.648055	-1.314499
C	-0.481107	-1.601469	-2.676172
C	-1.288231	-0.296791	-0.006736
C	2.807038	-0.983097	1.176804
C	-3.266066	0.560789	0.935035
C	-4.196440	0.585636	-0.253781
C	-4.015554	0.287324	2.161565
C	-4.300602	1.743065	-1.010832
C	-4.922564	-0.552479	-0.583970
C	-5.164283	1.763529	-2.099332
C	-5.765419	-0.520505	-1.683015
C	-5.897140	0.634310	-2.438526
C	-5.121629	4.123302	-2.455873
C	-4.421057	5.000661	-3.270603
C	-5.680735	4.553988	-1.259247
C	-4.283285	6.326437	-2.884096
C	-5.522389	5.879164	-0.879203
C	-4.826071	6.769735	-1.686030
H	1.194335	-0.352068	-1.043152
H	-0.546030	-2.170737	0.774214
H	1.840556	-2.820752	0.683981
H	-0.941379	-4.051637	-1.525077
H	0.729860	-4.030338	-2.076573
H	0.361466	-4.046835	-0.349355
H	-1.507369	-1.917148	-2.869837
H	-0.440434	-0.516683	-2.741539
H	0.144527	-1.999469	-3.476343
H	-2.776356	1.531746	1.062220
H	-3.710148	2.611971	-0.747724
H	-4.837516	-1.454897	0.008638
H	-6.336441	-1.399089	-1.950937
H	-6.561866	0.660068	-3.292448
H	-3.996026	4.650077	-4.202509
H	-6.238479	3.873362	-0.628422
H	-3.742499	7.011978	-3.523229
H	-5.955560	6.215944	0.053417
H	-4.712111	7.802412	-1.384950

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	1.962124
Br2	C16	1.931332
Br3	C16	1.943759
Br4	C16	1.936558
O5	C17	1.424663
O5	C15	1.342019
O6	C15	1.205190
O7	C25	1.374050
O7	C22	1.365711
N8	C19	1.149955
C9	C14	1.508019
C9	C13	1.509611
C9	C11	1.520178
C9	C10	1.494817
C10	C11	1.508322
C10	H31	1.085520
C10	C12	1.499338
C11	C15	1.471821
C11	H32	1.083937
C12	H33	1.093267
C12	C16	1.537634
C13	H35	1.090418
C13	H34	1.090960
C13	H36	1.089723
C14	H38	1.087515
C14	H37	1.091042
C14	H39	1.090915
C17	H40	1.094874
C17	C18	1.509800
C17	C19	1.463178
C18	C21	1.389815
C18	C20	1.386946
C20	H41	1.082986
C20	C22	1.389675
C21	H42	1.082948
C21	C23	1.385398
C22	C24	1.388261
C23	C24	1.386270
C23	H43	1.081554
C24	H44	1.082454
C25	C26	1.387208
C25	C27	1.389246
C26	C28	1.387822
C26	H45	1.082594
C27	C29	1.387659
C27	H46	1.082714
C28	C30	1.387981
C28	H47	1.082085
C29	C30	1.388865
C29	H48	1.082053
C30	H49	1.081692

Solvation input


CPCM Dielectric	-0.03595745Eh
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	-11427.12996991	Eh
Nuclear Repulsion	5485.83951743	Eh
Electronic Energy	-16912.96948734	Eh
One Electron Energy	-26802.47501843	Eh
Two Electron Energy	9889.50553109	Eh
Potential Energy	-22834.78958293	Eh
Kinetic Energy	11407.65961302	Eh
Virial Ratio	2.00170678
Dispersion correction	-0.029057678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-163.41885	163.13478	-0.28407
y	48.55956	-49.22025	-0.66069
z	-60.71293	59.54063	-1.17230
μ [Debye]			3.49577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12996991	Eh
Final Single Point Energy	-11427.15902759
CPCM Dielectric	-0.03595745	Eh
Nuclear Repulsion	5485.83951743	Eh
Dispersion correction	-0.029057678	Eh

Report data

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