Tralomethrin_CONF60_water

Title:	Tralomethrin_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407581
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_CONF60_water
Br	3.424077	-2.127294	-1.378602
Br	3.327409	0.911176	0.267060
Br	1.531566	-0.383104	2.489798
Br	4.347827	-1.587910	1.871418
O	-2.530250	-0.991437	0.890349
O	-1.436161	0.614371	-0.216159
O	-5.588874	2.866411	-2.368973
N	-5.279698	-1.251249	2.714594
C	-0.060521	-2.053607	-1.354403
C	0.878245	-1.194603	-0.567077
C	-0.455171	-1.558959	0.028513
C	2.139542	-1.722548	0.049860
C	0.154039	-3.542133	-1.475065
C	-0.679125	-1.443650	-2.587124
C	-1.479899	-0.514794	0.201555
C	2.793471	-0.767292	1.061331
C	-3.647288	-0.119451	1.017336
C	-4.347687	0.105431	-0.302606
C	-4.547625	-0.774488	1.966822
C	-4.643484	1.402837	-0.690014
C	-4.667340	-0.974621	-1.116071
C	-5.244567	1.622471	-1.922549
C	-5.280982	-0.739108	-2.336540
C	-5.563435	0.553956	-2.749594
C	-4.874353	3.978959	-1.994124
C	-3.486262	3.987089	-1.925744
C	-5.604637	5.132046	-1.745258
C	-2.834905	5.165219	-1.588735
C	-4.938078	6.305838	-1.423746
C	-3.553100	6.326585	-1.336315
H	0.952719	-0.178371	-0.940640
H	-0.468373	-2.335260	0.785767
H	1.958111	-2.669868	0.565197
H	0.818322	-3.769987	-2.308968
H	0.571289	-3.991781	-0.574258
H	-0.799698	-4.034570	-1.670161
H	-0.058406	-1.671585	-3.454901
H	-1.670863	-1.861345	-2.769049
H	-0.772087	-0.360992	-2.530038
H	-3.349755	0.837490	1.458740
H	-4.393221	2.226828	-0.033786
H	-4.441507	-1.987894	-0.808842
H	-5.533995	-1.569803	-2.981254
H	-6.031199	0.735121	-3.708788
H	-2.910984	3.091602	-2.125785
H	-6.685155	5.111109	-1.808522
H	-1.754561	5.171249	-1.528688
H	-5.509403	7.204801	-1.233022
H	-3.036559	7.240716	-1.076139

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	1.963251
Br2	C16	1.932152
Br3	C16	1.944357
Br4	C16	1.935375
O5	C15	1.343452
O5	C17	1.422765
O6	C15	1.204745
O7	C22	1.365734
O7	C25	1.374342
N8	C19	1.149954
C9	C11	1.520816
C9	C13	1.508743
C9	C14	1.508085
C9	C10	1.496346
C10	C11	1.505151
C10	H31	1.085276
C10	C12	1.500069
C11	C15	1.473191
C11	H32	1.084551
C12	H33	1.093574
C12	C16	1.537274
C13	H34	1.090222
C13	H36	1.090950
C13	H35	1.089832
C14	H39	1.088140
C14	H38	1.091380
C14	H37	1.091001
C17	C18	1.511085
C17	H40	1.095034
C17	C19	1.463285
C18	C20	1.385945
C18	C21	1.389394
C20	C22	1.388770
C20	H41	1.082695
C21	C23	1.386206
C21	H42	1.082641
C22	C24	1.388310
C23	C24	1.386509
C23	H43	1.081539
C24	H44	1.082440
C25	C27	1.387393
C25	C26	1.389798
C26	C28	1.387743
C26	H45	1.082986
C27	C29	1.387609
C27	H46	1.082571
C28	H47	1.082028
C28	C30	1.388629
C29	H48	1.082092
C29	C30	1.387890
C30	H49	1.081731

Solvation input


CPCM Dielectric	-0.03642904Eh
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	-11427.12920764	Eh
Nuclear Repulsion	5543.38775500	Eh
Electronic Energy	-16970.51696264	Eh
One Electron Energy	-26917.20346632	Eh
Two Electron Energy	9946.68650368	Eh
Potential Energy	-22834.78693618	Eh
Kinetic Energy	11407.65772854	Eh
Virial Ratio	2.00170688
Dispersion correction	-0.030117110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-157.34919	157.75942	0.41023
y	36.51640	-36.97818	-0.46177
z	-55.44993	54.25164	-1.19829
μ [Debye]			3.42663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12920764	Eh
Final Single Point Energy	-11427.15932475
CPCM Dielectric	-0.03642904	Eh
Nuclear Repulsion	5543.387755	Eh
Dispersion correction	-0.030117110	Eh

Report data

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