Tralomethrin_CONF30_gas

Title:	Tralomethrin_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407752
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_CONF30_gas
Br	3.648882	-2.866806	-0.517860
Br	1.772136	-0.477809	-2.144568
Br	0.802441	0.618441	0.634263
Br	3.863107	0.530886	-0.024781
O	-1.841775	-2.371465	0.037426
O	-2.119232	-1.727716	2.162023
O	-3.663050	2.800998	1.042516
N	-3.938273	-3.122294	-2.400091
C	0.709130	-3.801765	1.138593
C	0.973995	-2.573168	0.327549
C	0.012571	-2.500989	1.487733
C	2.262794	-1.808276	0.373283
C	1.716493	-4.283908	2.157035
C	-0.031610	-4.933979	0.469924
C	-1.416243	-2.168067	1.296939
C	2.187721	-0.406777	-0.258689
C	-3.101051	-1.800805	-0.307875
C	-2.931962	-0.329675	-0.597296
C	-3.561716	-2.545973	-1.480860
C	-3.416488	0.601041	0.306149
C	-2.218827	0.081299	-1.718069
C	-3.190028	1.956023	0.090740
C	-1.993617	1.430768	-1.917911
C	-2.469989	2.375730	-1.020380
C	-3.908321	4.112245	0.739376
C	-3.306353	5.083528	1.523151
C	-4.781226	4.465236	-0.281594
C	-3.586737	6.421352	1.286510
C	-5.045031	5.805575	-0.514157
C	-4.451596	6.787711	0.266909
H	0.513438	-2.591267	-0.654049
H	0.383981	-2.042466	2.397466
H	2.605391	-1.672160	1.402337
H	2.461840	-4.927394	1.689768
H	2.245902	-3.471946	2.655400
H	1.212954	-4.862672	2.932488
H	0.683252	-5.601738	-0.012774
H	-0.587037	-5.518504	1.204956
H	-0.731729	-4.599490	-0.291788
H	-3.828917	-1.950786	0.495171
H	-3.954141	0.286961	1.191533
H	-1.837754	-0.643021	-2.426317
H	-1.427737	1.759127	-2.779045
H	-2.274474	3.426425	-1.188647
H	-2.632580	4.788153	2.316546
H	-5.254875	3.700401	-0.883993
H	-3.121062	7.179412	1.902149
H	-5.726822	6.082273	-1.307288
H	-4.666644	7.831655	0.083804

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	1.958536
Br2	C16	1.932433
Br3	C16	1.940988
Br4	C16	1.934126
O5	C15	1.344924
O5	C17	1.425013
O6	C15	1.198529
O7	C22	1.357796
O7	C25	1.367999
N8	C19	1.148445
C9	C11	1.516282
C9	C13	1.511445
C9	C10	1.495793
C9	C14	1.509213
C10	C11	1.508500
C10	H31	1.084424
C10	C12	1.499385
C11	H32	1.084344
C11	C15	1.479442
C12	H33	1.093093
C12	C16	1.539228
C13	H35	1.089919
C13	H34	1.089933
C13	H36	1.090801
C14	H37	1.090838
C14	H39	1.087315
C14	H38	1.091073
C17	C18	1.508834
C17	C19	1.464029
C17	H40	1.094151
C18	C21	1.390537
C18	C20	1.384634
C20	C22	1.390562
C20	H41	1.082415
C21	C23	1.382651
C21	H42	1.082345
C22	C24	1.388956
C23	H43	1.081477
C23	C24	1.387604
C24	H44	1.081896
C25	C26	1.385662
C25	C27	1.388865
C26	H45	1.081985
C26	C28	1.387223
C27	C29	1.385708
C27	H46	1.082682
C28	C30	1.386285
C28	H47	1.081906
C29	C30	1.388100
C29	H48	1.081877
C30	H49	1.081477

Total SCF energy

	Value	Units
Total Energy	-11427.11134455	Eh
Nuclear Repulsion	5808.05733473	Eh
Electronic Energy	-17235.16867927	Eh
One Electron Energy	-27446.74458123	Eh
Two Electron Energy	10211.57590196	Eh
Potential Energy	-22834.84471446	Eh
Kinetic Energy	11407.73336991	Eh
Virial Ratio	2.00169867
Dispersion correction	-0.033245501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-115.12056	115.65030	0.52974
y	14.82604	-14.04512	0.78092
z	24.48772	-23.83572	0.65201
μ [Debye]			2.91539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11134455	Eh
Final Single Point Energy	-11427.14459005
Nuclear Repulsion	5808.05733473	Eh
Dispersion correction	-0.033245501	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License