Tralomethrin_CONF16_gas

Title:	Tralomethrin_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403620
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_CONF16_gas
Br	2.901609	0.401928	-1.511565
Br	0.584166	1.615906	0.730382
Br	0.903402	-1.006512	2.438132
Br	3.397698	0.788966	1.869582
O	-1.891375	-2.206923	-0.366430
O	-1.237184	-4.023781	0.755450
O	-3.469193	2.484739	-0.250833
N	-4.303434	-4.448324	-1.141294
C	0.876341	-2.446686	-1.770402
C	0.814990	-1.340592	-0.765526
C	0.409411	-2.735660	-0.356662
C	2.032752	-0.712716	-0.154071
C	2.197408	-3.074446	-2.152435
C	-0.096967	-2.391949	-2.923252
C	-0.963120	-3.080731	0.070845
C	1.748545	0.128286	1.102693
C	-3.220494	-2.402630	0.078131
C	-4.001865	-1.130735	-0.184200
C	-3.813888	-3.558007	-0.606123
C	-3.354405	0.094519	-0.099783
C	-5.365974	-1.177388	-0.444938
C	-4.069336	1.263241	-0.324145
C	-6.073014	-0.000204	-0.628601
C	-5.429611	1.225307	-0.585778
C	-2.347380	2.746504	-0.979360
C	-1.991678	2.036457	-2.120075
C	-1.566830	3.813270	-0.546741
C	-0.841129	2.391034	-2.809912
C	-0.429474	4.163938	-1.258286
C	-0.054240	3.450150	-2.387369
H	0.002414	-0.642510	-0.937375
H	1.130782	-3.292463	0.230861
H	2.767826	-1.471412	0.126039
H	2.677979	-2.508313	-2.950297
H	2.900779	-3.140133	-1.322449
H	2.033354	-4.090402	-2.513894
H	-0.345327	-3.396061	-3.269940
H	-1.025740	-1.883528	-2.676798
H	0.359574	-1.856131	-3.756689
H	-3.225277	-2.624419	1.151581
H	-2.298355	0.153752	0.130147
H	-5.882841	-2.125285	-0.515749
H	-7.134873	-0.040784	-0.829317
H	-5.970262	2.147462	-0.751542
H	-2.599981	1.216742	-2.478204
H	-1.861687	4.365497	0.336215
H	-0.564406	1.829570	-3.692412
H	0.173282	4.994636	-0.915938
H	0.843422	3.714703	-2.928309

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	1.959626
Br2	C16	1.925463
Br3	C16	1.945618
Br4	C16	1.935025
O5	C17	1.415095
O5	C15	1.347742
O6	C15	1.197138
O7	C22	1.362939
O7	C25	1.362988
N8	C19	1.148359
C9	C10	1.495655
C9	C11	1.516638
C9	C14	1.509764
C9	C13	1.511704
C10	C11	1.509264
C10	H31	1.084956
C10	C12	1.500350
C11	H32	1.084246
C11	C15	1.478404
C12	C16	1.538673
C12	H33	1.092893
C13	H36	1.090749
C13	H34	1.089972
C13	H35	1.089918
C14	H39	1.090939
C14	H37	1.090924
C14	H38	1.087130
C17	C18	1.515610
C17	H40	1.096133
C17	C19	1.468065
C18	C21	1.389588
C18	C20	1.388372
C20	H41	1.082413
C20	C22	1.388300
C21	C23	1.385424
C21	H42	1.081977
C22	C24	1.385727
C23	C24	1.384803
C23	H43	1.081424
C24	H44	1.081735
C25	C27	1.390830
C25	C26	1.389936
C26	C28	1.387574
C26	H45	1.081768
C27	H46	1.082362
C27	C29	1.386666
C28	C30	1.385447
C28	H47	1.081954
C29	C30	1.387488
C29	H48	1.081932
C30	H49	1.080926

Total SCF energy

	Value	Units
Total Energy	-11427.11130255	Eh
Nuclear Repulsion	6042.57218578	Eh
Electronic Energy	-17469.68348834	Eh
One Electron Energy	-27915.29981631	Eh
Two Electron Energy	10445.61632797	Eh
Potential Energy	-22834.82265874	Eh
Kinetic Energy	11407.71135619	Eh
Virial Ratio	2.00170060
Dispersion correction	-0.036217983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-89.00035	89.50474	0.50439
y	-25.48971	26.58882	1.09910
z	-58.55475	58.08525	-0.46951
μ [Debye]			3.29737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11130255	Eh
Final Single Point Energy	-11427.14752054
Nuclear Repulsion	6042.57218578	Eh
Dispersion correction	-0.036217983	Eh

Report data

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