Tralomethrin_CONF68_water

Title:	Tralomethrin_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407573
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_CONF68_water
Br	3.536681	-1.678154	2.171717
Br	2.071557	-3.845286	-0.057475
Br	1.448511	-1.432659	-1.968724
Br	4.404678	-2.030691	-1.132615
O	-1.724033	0.758253	-0.619830
O	-1.903863	-1.124978	0.575766
O	-5.096375	4.315526	1.413631
N	-3.193895	1.881280	-3.354579
C	0.556410	0.153334	2.102657
C	0.996885	-0.943811	1.188938
C	0.118071	0.157535	0.647355
C	2.404638	-1.073052	0.688279
C	1.497211	1.268014	2.490789
C	-0.412258	-0.205635	3.201386
C	-1.255318	-0.169585	0.230271
C	2.574814	-2.033312	-0.501145
C	-3.062798	0.595121	-1.083679
C	-4.068333	1.139047	-0.099182
C	-3.120387	1.320664	-2.353189
C	-4.098522	2.502789	0.171648
C	-4.933969	0.269271	0.548232
C	-5.025364	2.990857	1.080533
C	-5.841542	0.771306	1.470404
C	-5.897055	2.129527	1.735147
C	-4.900237	5.280600	0.454442
C	-4.186097	6.408024	0.832777
C	-5.441257	5.175238	-0.821203
C	-4.012581	7.442182	-0.076534
C	-5.248769	6.212002	-1.723127
C	-4.536095	7.347125	-1.358533
H	0.490519	-1.887660	1.364862
H	0.601716	0.918624	0.045956
H	2.802364	-0.099618	0.387815
H	2.087769	0.987787	3.363384
H	2.183237	1.551986	1.693264
H	0.921804	2.156823	2.753492
H	-1.065313	0.637282	3.431911
H	-1.035390	-1.064505	2.963195
H	0.145283	-0.449300	4.106978
H	-3.278997	-0.455102	-1.302548
H	-3.411378	3.177708	-0.326073
H	-4.904012	-0.790390	0.331995
H	-6.519856	0.100539	1.980064
H	-6.612875	2.524434	2.444606
H	-3.775973	6.477402	1.832248
H	-6.009627	4.301643	-1.114602
H	-3.458224	8.322587	0.221021
H	-5.667415	6.130594	-2.717654
H	-4.393918	8.151931	-2.067163

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	1.961698
Br2	C16	1.932191
Br3	C16	1.945027
Br4	C16	1.935759
O5	C15	1.342851
O5	C17	1.426205
O6	C15	1.205302
O7	C25	1.374730
O7	C22	1.367752
N8	C19	1.149989
C9	C13	1.509392
C9	C11	1.519889
C9	C10	1.494198
C9	C14	1.508105
C10	H31	1.085452
C10	C12	1.499710
C10	C11	1.509500
C11	C15	1.472129
C11	H32	1.083905
C12	C16	1.538112
C12	H33	1.093635
C13	H35	1.089641
C13	H36	1.090911
C13	H34	1.090279
C14	H39	1.091019
C14	H38	1.087514
C14	H37	1.090932
C17	C19	1.463347
C17	H40	1.094356
C17	C18	1.508705
C18	C21	1.387437
C18	C20	1.390702
C20	H41	1.084163
C20	C22	1.386838
C21	C23	1.387851
C21	H42	1.081914
C22	C24	1.389336
C23	C24	1.384895
C23	H43	1.081569
C24	H44	1.082443
C25	C26	1.387162
C25	C27	1.389631
C26	C28	1.387961
C26	H45	1.082570
C27	H46	1.082726
C27	C29	1.387587
C28	H47	1.082111
C28	C30	1.388029
C29	C30	1.389006
C29	H48	1.082116
C30	H49	1.081704

Solvation input


CPCM Dielectric	-0.03489715Eh
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	-11427.13015351	Eh
Nuclear Repulsion	5479.34416314	Eh
Electronic Energy	-16906.47431665	Eh
One Electron Energy	-26789.54085260	Eh
Two Electron Energy	9883.06653595	Eh
Potential Energy	-22834.77959054	Eh
Kinetic Energy	11407.64943704	Eh
Virial Ratio	2.00170769
Dispersion correction	-0.029153563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-145.08612	144.90504	-0.18108
y	120.93095	-120.17454	0.75641
z	27.98698	-26.59271	1.39428
μ [Debye]			4.05809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.13015351	Eh
Final Single Point Energy	-11427.15930707
CPCM Dielectric	-0.03489715	Eh
Nuclear Repulsion	5479.34416314	Eh
Dispersion correction	-0.029153563	Eh

Report data

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