Tralomethrin_CONF67_water

Title:	Tralomethrin_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443539
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_CONF67_water
Br	3.613386	-1.190111	2.073778
Br	2.063975	-3.775747	0.419775
Br	1.342300	-1.822490	-1.930825
Br	4.335908	-2.217284	-1.109170
O	-1.824948	0.662895	-0.861657
O	-1.893101	-0.980404	0.654113
O	-4.850983	4.423041	1.237867
N	-3.605511	1.501823	-3.507112
C	0.625089	0.602148	1.749657
C	1.022911	-0.669620	1.072411
C	0.112364	0.292996	0.351926
C	2.407987	-0.909738	0.549339
C	1.580682	1.767851	1.835238
C	-0.283719	0.497675	2.948719
C	-1.282833	-0.101684	0.099400
C	2.531038	-2.097980	-0.416716
C	-3.205019	0.449430	-1.148649
C	-4.100183	1.101749	-0.123454
C	-3.413543	1.042125	-2.470620
C	-4.037099	2.479490	0.054272
C	-4.956822	0.325167	0.641929
C	-4.867860	3.079225	0.988460
C	-5.765744	0.938286	1.588892
C	-5.731531	2.311689	1.761367
C	-4.603662	5.322013	0.228325
C	-5.136094	5.174950	-1.046835
C	-3.843884	6.435446	0.556173
C	-4.884189	6.151419	-2.000003
C	-3.613047	7.410720	-0.403682
C	-4.124218	7.270665	-1.686479
H	0.531585	-1.550947	1.472795
H	0.555173	0.907327	-0.423630
H	2.785243	-0.026812	0.026544
H	2.225185	1.675952	2.709634
H	2.213581	1.871800	0.954250
H	1.016967	2.696090	1.937475
H	-0.908285	1.387790	3.037041
H	-0.934209	-0.373386	2.924247
H	0.321450	0.427031	3.853562
H	-3.433324	-0.617619	-1.229055
H	-3.351951	3.074713	-0.538296
H	-4.995508	-0.746739	0.499134
H	-6.435835	0.342213	2.193416
H	-6.370449	2.791402	2.491755
H	-5.741393	4.314703	-1.302866
H	-3.443572	6.540122	1.556488
H	-5.293586	6.034862	-2.994804
H	-3.023560	8.280309	-0.144620
H	-3.935548	8.028465	-2.434909

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	1.963545
Br2	C16	1.932037
Br3	C16	1.944613
Br4	C16	1.936823
O5	C17	1.425667
O5	C15	1.342423
O6	C15	1.205107
O7	C22	1.366869
O7	C25	1.374225
N8	C19	1.149995
C9	C11	1.520564
C9	C13	1.509750
C9	C14	1.508176
C9	C10	1.494764
C10	C11	1.508252
C10	C12	1.499899
C10	H31	1.085562
C11	H32	1.083960
C11	C15	1.471773
C12	C16	1.536334
C12	H33	1.093250
C13	H36	1.090805
C13	H34	1.090137
C13	H35	1.089728
C14	H39	1.090853
C14	H37	1.090957
C14	H38	1.087421
C17	H40	1.094158
C17	C19	1.463686
C17	C18	1.509259
C18	C20	1.390589
C18	C21	1.386622
C20	C22	1.386562
C20	H41	1.083907
C21	H42	1.082067
C21	C23	1.388167
C22	C24	1.390117
C23	C24	1.384613
C23	H43	1.081561
C24	H44	1.082501
C25	C26	1.389656
C25	C27	1.387256
C26	C28	1.387616
C26	H45	1.082573
C27	C29	1.387720
C27	H46	1.082514
C28	C30	1.388728
C28	H47	1.082045
C29	C30	1.387977
C29	H48	1.082032
C30	H49	1.081668

Solvation input


CPCM Dielectric	-0.03498234Eh
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	-11427.12998642	Eh
Nuclear Repulsion	5494.79209472	Eh
Electronic Energy	-16921.92208114	Eh
One Electron Energy	-26820.39279863	Eh
Two Electron Energy	9898.47071749	Eh
Potential Energy	-22834.78595491	Eh
Kinetic Energy	11407.65596848	Eh
Virial Ratio	2.00170710
Dispersion correction	-0.029339961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-141.04019	141.02777	-0.01242
y	125.94681	-124.99415	0.95266
z	18.75640	-17.59103	1.16537
μ [Debye]			3.82605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12998642	Eh
Final Single Point Energy	-11427.15932638
CPCM Dielectric	-0.03498234	Eh
Nuclear Repulsion	5494.79209472	Eh
Dispersion correction	-0.029339961	Eh

Report data

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