Tralomethrin_CONF67_gas

Title:	Tralomethrin_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406474
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_gas
Br	3.566987	-1.115601	2.134787
Br	2.124354	-3.742839	0.426950
Br	1.442021	-1.785840	-1.936066
Br	4.412241	-2.139338	-1.023238
O	-1.846598	0.650921	-0.901900
O	-1.894349	-1.027959	0.578245
O	-4.832661	4.419762	1.237050
N	-3.684793	1.465460	-3.531206
C	0.566401	0.603789	1.724713
C	1.002119	-0.659303	1.053109
C	0.088891	0.285645	0.318222
C	2.408066	-0.873295	0.573726
C	1.504808	1.782753	1.839297
C	-0.366703	0.479599	2.904450
C	-1.301188	-0.132092	0.045498
C	2.586595	-2.057999	-0.388611
C	-3.228444	0.443718	-1.169909
C	-4.099872	1.098384	-0.125386
C	-3.466343	1.021773	-2.494695
C	-4.049750	2.478659	0.033302
C	-4.914961	0.322944	0.683060
C	-4.844706	3.083580	0.995945
C	-5.697858	0.938498	1.649211
C	-5.672166	2.312083	1.805499
C	-4.579269	5.313559	0.233233
C	-5.157535	5.199281	-1.024779
C	-3.761693	6.390894	0.539430
C	-4.899027	6.170600	-1.979308
C	-3.522929	7.361958	-0.421051
C	-4.084100	7.253988	-1.684465
H	0.516911	-1.553235	1.432534
H	0.528440	0.904067	-0.456204
H	2.785793	0.012347	0.056733
H	2.132184	1.693922	2.726034
H	2.162505	1.897584	0.977711
H	0.929334	2.705137	1.927373
H	-0.983485	1.374223	3.004525
H	-1.030137	-0.378954	2.836343
H	0.219374	0.374973	3.818551
H	-3.454993	-0.625841	-1.223527
H	-3.401720	3.076363	-0.596809
H	-4.931171	-0.752509	0.569097
H	-6.337942	0.341435	2.284496
H	-6.286425	2.798257	2.551863
H	-5.803396	4.363890	-1.262875
H	-3.326443	6.466795	1.527153
H	-5.344967	6.077778	-2.960467
H	-2.887824	8.203746	-0.178838
H	-3.890135	8.009071	-2.433910

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	1.959266
Br2	C16	1.928080
Br3	C16	1.943897
Br4	C16	1.934516
O5	C17	1.422765
O5	C15	1.344673
O6	C15	1.199265
O7	C22	1.357814
O7	C25	1.367746
N8	C19	1.148448
C9	C11	1.519029
C9	C13	1.511189
C9	C14	1.509267
C9	C10	1.495428
C10	C11	1.505646
C10	C12	1.500762
C10	H31	1.085589
C11	H32	1.084152
C11	C15	1.476889
C12	C16	1.536714
C12	H33	1.092850
C13	H36	1.090743
C13	H34	1.089860
C13	H35	1.089992
C14	H39	1.090877
C14	H37	1.091232
C14	H38	1.087151
C17	C19	1.464855
C17	H40	1.094603
C17	C18	1.509637
C18	C20	1.390271
C18	C21	1.385374
C20	C22	1.387287
C20	H41	1.083620
C21	H42	1.081596
C21	C23	1.387545
C22	C24	1.391142
C23	C24	1.382686
C23	H43	1.081563
C24	H44	1.082007
C25	C26	1.389261
C25	C27	1.386664
C26	C28	1.386150
C26	H45	1.082453
C27	C29	1.386541
C27	H46	1.082035
C28	C30	1.387360
C28	H47	1.081735
C29	C30	1.386645
C29	H48	1.081958
C30	H49	1.081407

Total SCF energy

	Value	Units
Total Energy	-11427.11462466	Eh
Nuclear Repulsion	5497.38151134	Eh
Electronic Energy	-16924.49613600	Eh
One Electron Energy	-26825.45866809	Eh
Two Electron Energy	9900.96253208	Eh
Potential Energy	-22834.85626110	Eh
Kinetic Energy	11407.74163644	Eh
Virial Ratio	2.00169823
Dispersion correction	-0.029383019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-142.55183	142.48751	-0.06432
y	124.26917	-123.57233	0.69684
z	17.65742	-16.59793	1.05949
μ [Debye]			3.22742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11462466	Eh
Final Single Point Energy	-11427.14400768
Nuclear Repulsion	5497.38151134	Eh
Dispersion correction	-0.029383019	Eh

Report data

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