Tralomethrin_CONF62_water

Title:	Tralomethrin_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464784
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_CONF62_water
Br	3.413993	-2.191319	-1.361959
Br	3.360781	0.875800	0.239434
Br	1.550100	-0.365080	2.482454
Br	4.354705	-1.611825	1.876385
O	-2.517907	-0.957950	0.903134
O	-1.415842	0.619018	-0.236371
O	-5.614998	2.874882	-2.370664
N	-5.259854	-1.163487	2.744380
C	-0.065137	-2.080764	-1.331031
C	0.883498	-1.216733	-0.560856
C	-0.451824	-1.558198	0.043797
C	2.140185	-1.746608	0.063891
C	0.134844	-3.573309	-1.425136
C	-0.680457	-1.487365	-2.573423
C	-1.466510	-0.502072	0.201873
C	2.807582	-0.783912	1.059753
C	-3.626038	-0.073997	1.020652
C	-4.331951	0.136582	-0.298828
C	-4.525582	-0.704434	1.987307
C	-4.642065	1.429390	-0.690817
C	-4.645066	-0.950283	-1.105655
C	-5.253000	1.637569	-1.920474
C	-5.266550	-0.726002	-2.324432
C	-5.564905	0.562082	-2.741348
C	-4.920681	4.000797	-1.998019
C	-3.533066	4.034706	-1.929780
C	-5.671892	5.141032	-1.752272
C	-2.903595	5.225701	-1.596212
C	-5.027183	6.327899	-1.434390
C	-3.642852	6.374472	-1.347402
H	0.966994	-0.207912	-0.952211
H	-0.470335	-2.321414	0.814093
H	1.949830	-2.684249	0.593312
H	0.793186	-3.822838	-2.257439
H	0.551666	-4.010819	-0.518297
H	-0.824387	-4.059729	-1.607228
H	-1.674812	-1.901321	-2.748074
H	-0.766320	-0.403486	-2.534411
H	-0.061692	-1.733792	-3.437292
H	-3.317753	0.887274	1.444758
H	-4.396009	2.258652	-0.039616
H	-4.407816	-1.959995	-0.795554
H	-5.514111	-1.561917	-2.964546
H	-6.040030	0.734322	-3.698597
H	-2.941534	3.149446	-2.127482
H	-6.751788	5.100010	-1.815659
H	-1.823578	5.251993	-1.536415
H	-5.614919	7.216733	-1.246562
H	-3.143139	7.298748	-1.090190

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	1.963009
Br2	C16	1.932252
Br3	C16	1.944417
Br4	C16	1.935437
O5	C15	1.343513
O5	C17	1.422370
O6	C15	1.204769
O7	C22	1.365524
O7	C25	1.374273
N8	C19	1.150237
C9	C11	1.520774
C9	C13	1.508820
C9	C14	1.508071
C9	C10	1.496538
C10	C11	1.505088
C10	H31	1.085288
C10	C12	1.500113
C11	C15	1.473084
C11	H32	1.084526
C12	H33	1.093477
C12	C16	1.537512
C13	H34	1.090141
C13	H36	1.090819
C13	H35	1.089730
C14	H38	1.087974
C14	H37	1.091148
C14	H39	1.090810
C17	C18	1.511186
C17	H40	1.094965
C17	C19	1.463233
C18	C20	1.386066
C18	C21	1.389347
C20	C22	1.388754
C20	H41	1.082720
C21	C23	1.386348
C21	H42	1.082575
C22	C24	1.388449
C23	C24	1.386360
C23	H43	1.081567
C24	H44	1.082468
C25	C27	1.387388
C25	C26	1.389706
C26	C28	1.387793
C26	H45	1.082904
C27	C29	1.387571
C27	H46	1.082532
C28	H47	1.081991
C28	C30	1.388554
C29	H48	1.082007
C29	C30	1.387843
C30	H49	1.081738

Solvation input


CPCM Dielectric	-0.03650515Eh
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	-11427.12922961	Eh
Nuclear Repulsion	5536.99993179	Eh
Electronic Energy	-16964.12916140	Eh
One Electron Energy	-26904.41919954	Eh
Two Electron Energy	9940.29003814	Eh
Potential Energy	-22834.78608962	Eh
Kinetic Energy	11407.65686001	Eh
Virial Ratio	2.00170696
Dispersion correction	-0.030059223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-158.14401	158.54134	0.39733
y	37.45097	-37.91981	-0.46884
z	-55.08297	53.89629	-1.18668
μ [Debye]			3.39680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12922961	Eh
Final Single Point Energy	-11427.15928883
CPCM Dielectric	-0.03650515	Eh
Nuclear Repulsion	5536.99993179	Eh
Dispersion correction	-0.030059223	Eh

Report data

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