Tralomethrin_CONF21_water

Title:	Tralomethrin_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464760
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_CONF21_water
Br	3.291053	0.096896	-1.145005
Br	0.605411	1.555106	0.459574
Br	0.522486	-0.875128	2.461246
Br	3.127459	0.835509	2.206102
O	-1.716087	-2.118937	-0.419571
O	-1.373723	-4.278093	0.050709
O	-3.457650	2.637019	-0.486096
N	-3.835538	-3.141962	-2.822150
C	1.253426	-2.713013	-1.548509
C	1.033912	-1.523042	-0.663308
C	0.506769	-2.864635	-0.237354
C	2.134376	-0.868142	0.116812
C	2.597337	-3.394900	-1.623892
C	0.494302	-2.742342	-2.852186
C	-0.934856	-3.179788	-0.181844
C	1.639272	0.102313	1.203062
C	-3.117082	-2.307605	-0.446785
C	-3.814984	-1.001664	-0.146292
C	-3.504026	-2.782957	-1.780561
C	-3.241550	0.215765	-0.497012
C	-5.061801	-1.056937	0.458529
C	-3.941878	1.386257	-0.233563
C	-5.746433	0.122086	0.714254
C	-5.195024	1.342697	0.368681
C	-2.418548	2.859665	-1.355901
C	-2.385852	2.309620	-2.630396
C	-1.429584	3.738147	-0.934120
C	-1.332720	2.629423	-3.475968
C	-0.388924	4.058106	-1.796093
C	-0.331458	3.498802	-3.064823
H	0.298154	-0.828459	-1.052931
H	1.065585	-3.405610	0.519033
H	2.772799	-1.611938	0.601331
H	3.227328	-2.924436	-2.379327
H	3.136862	-3.384889	-0.676941
H	2.464617	-4.439592	-1.909395
H	1.082735	-2.259333	-3.633628
H	0.308648	-3.770895	-3.165847
H	-0.464821	-2.227139	-2.802003
H	-3.433108	-3.063177	0.278144
H	-2.266681	0.247317	-0.964298
H	-5.493651	-2.011318	0.731419
H	-6.716754	0.090504	1.190756
H	-5.724057	2.264448	0.574053
H	-3.169394	1.643431	-2.968617
H	-1.486742	4.182014	0.052237
H	-1.304476	2.199073	-4.468376
H	0.379692	4.745653	-1.468751
H	0.482982	3.744728	-3.732791

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	1.965040
Br2	C16	1.931903
Br3	C16	1.945669
Br4	C16	1.938651
O5	C15	1.338746
O5	C17	1.413904
O6	C15	1.205387
O7	C22	1.364791
O7	C25	1.373268
N8	C19	1.150518
C9	C10	1.499266
C9	C13	1.508890
C9	C11	1.516448
C9	C14	1.508875
C10	H31	1.084247
C10	C12	1.499501
C10	C11	1.503060
C11	C15	1.476714
C11	H32	1.084920
C12	C16	1.538457
C12	H33	1.093424
C13	H35	1.089910
C13	H34	1.090370
C13	H36	1.091104
C14	H37	1.090964
C14	H39	1.089894
C14	H38	1.091225
C17	C19	1.467870
C17	C18	1.510909
C17	H40	1.093747
C18	C20	1.390671
C18	C21	1.386873
C20	H41	1.081537
C20	C22	1.389214
C21	H42	1.082500
C21	C23	1.387160
C22	C24	1.391032
C23	H43	1.081469
C23	C24	1.383244
C24	H44	1.082441
C25	C27	1.388409
C25	C26	1.388509
C26	C28	1.387931
C26	H45	1.082654
C27	H46	1.083137
C27	C29	1.388648
C28	H47	1.082069
C28	C30	1.388303
C29	H48	1.081963
C29	C30	1.387732
C30	H49	1.081653

Solvation input


CPCM Dielectric	-0.03635481Eh
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	-11427.12768301	Eh
Nuclear Repulsion	5997.06664967	Eh
Electronic Energy	-17424.19433268	Eh
One Electron Energy	-27824.29654185	Eh
Two Electron Energy	10400.10220917	Eh
Potential Energy	-22834.75073518	Eh
Kinetic Energy	11407.62305217	Eh
Virial Ratio	2.00170979
Dispersion correction	-0.034463974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.21308	83.88281	0.66974
y	-25.54220	26.10907	0.56688
z	-60.94666	61.47224	0.52559
μ [Debye]			2.59977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12768301	Eh
Final Single Point Energy	-11427.16214699
CPCM Dielectric	-0.03635481	Eh
Nuclear Repulsion	5997.06664967	Eh
Dispersion correction	-0.034463974	Eh

Report data

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