Tralomethrin_CONF65_water

Title:	Tralomethrin_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407576
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_CONF65_water
Br	3.650671	-0.811012	1.984313
Br	2.216957	-3.661503	0.722026
Br	1.304960	-2.060788	-1.820973
Br	4.343045	-2.206318	-1.075304
O	-1.931314	0.506271	-0.970041
O	-1.914134	-0.951400	0.725316
O	-4.750669	4.375490	1.118371
N	-3.876132	1.116749	-3.565195
C	0.600279	0.814246	1.518918
C	1.020469	-0.527026	1.007147
C	0.059402	0.302108	0.193295
C	2.399588	-0.782198	0.473884
C	1.517492	2.009467	1.420591
C	-0.274554	0.846572	2.747755
C	-1.337188	-0.140186	0.046321
C	2.557270	-2.080687	-0.334514
C	-3.320323	0.256684	-1.160715
C	-4.173575	0.983610	-0.149469
C	-3.612035	0.739805	-2.511252
C	-4.041286	2.361575	-0.015525
C	-5.070046	0.274482	0.634429
C	-4.840453	3.029879	0.899524
C	-5.852989	0.957055	1.555464
C	-5.747674	2.330855	1.688040
C	-4.433833	5.238896	0.097336
C	-4.976511	5.114494	-1.175784
C	-3.593933	6.297379	0.411450
C	-4.657566	6.059769	-2.140247
C	-3.294983	7.242257	-0.559970
C	-3.819131	7.125311	-1.839898
H	0.576624	-1.362521	1.539850
H	0.461834	0.814163	-0.673448
H	2.725395	0.040567	-0.167700
H	2.172328	2.065420	2.290418
H	2.140065	2.007930	0.526564
H	0.923006	2.923667	1.396143
H	0.354360	0.932265	3.634941
H	-0.937726	1.712650	2.726712
H	-0.883515	-0.046396	2.867597
H	-3.538132	-0.815551	-1.142493
H	-3.326520	2.903097	-0.624185
H	-5.159740	-0.798336	0.525447
H	-6.555853	0.414869	2.173339
H	-6.363094	2.864134	2.401255
H	-5.642905	4.296947	-1.420011
H	-3.184830	6.384339	1.409972
H	-5.077248	5.962652	-3.132889
H	-2.643253	8.069675	-0.312021
H	-3.579121	7.859842	-2.596807

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	1.961488
Br2	C16	1.931598
Br3	C16	1.943769
Br4	C16	1.937407
O5	C15	1.343088
O5	C17	1.424077
O6	C15	1.204977
O7	C25	1.374179
O7	C22	1.366245
N8	C19	1.150056
C9	C11	1.520562
C9	C13	1.509802
C9	C14	1.508780
C9	C10	1.495821
C10	C11	1.507802
C10	H31	1.085736
C10	C12	1.500484
C11	H32	1.084156
C11	C15	1.472307
C12	C16	1.537675
C12	H33	1.093034
C13	H34	1.090202
C13	H36	1.090767
C13	H35	1.089442
C14	H37	1.090860
C14	H38	1.091023
C14	H39	1.087468
C17	C19	1.463712
C17	H40	1.094285
C17	C18	1.509662
C18	C20	1.390766
C18	C21	1.386008
C20	H41	1.083791
C20	C22	1.386583
C21	H42	1.082063
C21	C23	1.388240
C22	C24	1.390483
C23	C24	1.384194
C23	H43	1.081551
C24	H44	1.082499
C25	C26	1.389536
C25	C27	1.387258
C26	C28	1.387609
C26	H45	1.082641
C27	H46	1.082577
C27	C29	1.387740
C28	C30	1.388727
C28	H47	1.082083
C29	C30	1.388029
C29	H48	1.082059
C30	H49	1.081689

Solvation input


CPCM Dielectric	-0.03537427Eh
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	-11427.12985248	Eh
Nuclear Repulsion	5504.34859521	Eh
Electronic Energy	-16931.47844769	Eh
One Electron Energy	-26839.43690873	Eh
Two Electron Energy	9907.95846104	Eh
Potential Energy	-22834.78456708	Eh
Kinetic Energy	11407.65471460	Eh
Virial Ratio	2.00170720
Dispersion correction	-0.029441741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-141.38677	141.43946	0.05269
y	124.83835	-123.77241	1.06594
z	12.30215	-11.30123	1.00092
μ [Debye]			3.71906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12985248	Eh
Final Single Point Energy	-11427.15929422
CPCM Dielectric	-0.03537427	Eh
Nuclear Repulsion	5504.34859521	Eh
Dispersion correction	-0.029441741	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License