Tralomethrin_CONF88_gas

Title:	Tralomethrin_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414526
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_CONF88_gas
Br	3.617935	-1.390250	-1.483358
Br	3.256841	0.877477	1.115008
Br	1.156756	-1.042991	2.436297
Br	4.047797	-2.079385	1.841358
O	-2.471853	-0.691911	0.499633
O	-1.342614	1.073847	-0.290569
O	-5.382501	2.880212	-2.770165
N	-4.671843	-0.996848	2.942467
C	0.156091	-1.186887	-1.903428
C	0.985582	-0.677923	-0.768664
C	-0.429057	-1.125307	-0.503819
C	2.142027	-1.444014	-0.196629
C	0.367791	-2.577999	-2.454310
C	-0.259258	-0.194185	-2.961968
C	-1.426399	-0.109550	-0.108785
C	2.629982	-0.944293	1.173342
C	-3.544477	0.162781	0.891031
C	-4.520155	0.367431	-0.242169
C	-4.170595	-0.496019	2.038790
C	-4.484984	1.564931	-0.946965
C	-5.402191	-0.641208	-0.602230
C	-5.351877	1.753282	-2.016064
C	-6.256645	-0.441691	-1.675598
C	-6.239600	0.747412	-2.381730
C	-4.661005	3.979202	-2.381945
C	-3.521043	4.311469	-3.094977
C	-5.094701	4.765183	-1.323950
C	-2.811267	5.452214	-2.749040
C	-4.373055	5.898576	-0.982554
C	-3.231514	6.245040	-1.692098
H	1.122053	0.398940	-0.772231
H	-0.565666	-2.091082	-0.030866
H	1.893231	-2.501440	-0.076052
H	1.155065	-2.580133	-3.208192
H	0.636170	-3.309776	-1.692360
H	-0.549550	-2.930732	-2.927544
H	0.498947	-0.163621	-3.745773
H	-1.202519	-0.492745	-3.422135
H	-0.378485	0.814806	-2.575379
H	-3.157737	1.128760	1.229548
H	-3.774351	2.331561	-0.667974
H	-5.435866	-1.569775	-0.046968
H	-6.952433	-1.219100	-1.961025
H	-6.909879	0.908196	-3.215767
H	-3.201330	3.685433	-3.917545
H	-5.990534	4.494804	-0.779480
H	-1.923657	5.718063	-3.307374
H	-4.708548	6.515892	-0.159899
H	-2.674584	7.132387	-1.423510

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	1.958792
Br2	C16	1.927486
Br3	C16	1.942985
Br4	C16	1.935169
O5	C15	1.342494
O5	C17	1.426258
O6	C15	1.200206
O7	C22	1.356310
O7	C25	1.370785
N8	C19	1.148352
C9	C11	1.518254
C9	C13	1.511119
C9	C14	1.509463
C9	C10	1.494921
C10	H31	1.085482
C10	C11	1.507149
C10	C12	1.500495
C11	H32	1.084005
C11	C15	1.477330
C12	C16	1.537739
C12	H33	1.092972
C13	H35	1.089997
C13	H36	1.090819
C13	H34	1.090020
C14	H39	1.087074
C14	H37	1.090944
C14	H38	1.091161
C17	C18	1.509295
C17	C19	1.464033
C17	H40	1.094202
C18	C20	1.389957
C18	C21	1.387438
C20	C22	1.389227
C20	H41	1.081923
C21	C23	1.386368
C21	H42	1.082445
C22	C24	1.390517
C23	C24	1.383069
C23	H43	1.081644
C24	H44	1.082009
C25	C26	1.385038
C25	C27	1.387520
C26	C28	1.387355
C26	H45	1.082015
C27	H46	1.082621
C27	C29	1.386327
C28	C30	1.386473
C28	H47	1.081787
C29	C30	1.388022
C29	H48	1.081848
C30	H49	1.081524

Total SCF energy

	Value	Units
Total Energy	-11427.11487076	Eh
Nuclear Repulsion	5548.47935810	Eh
Electronic Energy	-16975.59422886	Eh
One Electron Energy	-26927.69532602	Eh
Two Electron Energy	9952.10109715	Eh
Potential Energy	-22834.85998974	Eh
Kinetic Energy	11407.74511898	Eh
Virial Ratio	2.00169795
Dispersion correction	-0.029377743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-151.96468	152.00444	0.03976
y	51.06904	-50.79114	0.27790
z	-67.55604	66.09269	-1.46335
μ [Debye]			3.78737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11487076	Eh
Final Single Point Energy	-11427.1442485
Nuclear Repulsion	5548.4793581	Eh
Dispersion correction	-0.029377743	Eh

Report data

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