Bioresmethrin_CONF297_gas

Title:	Bioresmethrin_CONF297_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454371
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF297_gas
O	-1.723095	2.243344	0.083158
O	-1.019779	1.159888	1.911069
O	2.735788	2.390817	0.117471
C	-2.151920	-1.267944	0.207333
C	-3.009479	-0.969177	1.400788
C	-2.638547	0.148970	0.466973
C	-0.703712	-1.633051	0.418507
C	-2.778702	-1.968143	-0.972860
C	-4.423054	-1.417278	1.495775
C	-1.707362	1.204860	0.925583
C	-4.809908	-2.627045	1.901928
C	-6.258988	-2.994858	2.002786
C	-3.846717	-3.705626	2.294403
C	-0.799171	3.302867	0.340061
C	0.587899	2.920912	-0.030401
C	1.077040	2.579888	-1.331440
C	1.645201	2.775944	0.799985
C	2.384533	2.263001	-1.179936
C	3.412526	1.756249	-2.121984
C	3.843112	0.334031	-1.835315
C	5.167168	-0.048728	-2.011742
C	2.922643	-0.622168	-1.418914
C	5.564817	-1.358315	-1.783683
C	3.316603	-1.929893	-1.185601
C	4.640278	-2.303505	-1.368052
H	-2.468502	-0.941046	2.343360
H	-3.405540	0.494351	-0.218701
H	-0.105273	-1.369894	-0.456428
H	-0.262214	-1.144277	1.283588
H	-0.613238	-2.711856	0.561701
H	-3.817248	-1.678178	-1.126027
H	-2.227231	-1.746868	-1.888397
H	-2.763262	-3.050312	-0.827643
H	-5.187991	-0.692221	1.232349
H	-6.521473	-3.280386	3.024489
H	-6.491291	-3.855194	1.370323
H	-6.911682	-2.174372	1.707177
H	-4.010183	-4.606198	1.697343
H	-3.993695	-3.996115	3.337789
H	-2.806531	-3.409348	2.173647
H	-0.848334	3.615805	1.384889
H	-1.155328	4.128772	-0.275958
H	0.519283	2.561259	-2.254286
H	1.750638	2.895211	1.865832
H	4.290076	2.409338	-2.117345
H	2.995206	1.817191	-3.130703
H	5.899214	0.685712	-2.326709
H	1.888203	-0.338976	-1.264219
H	6.600936	-1.637507	-1.923840
H	2.586838	-2.657839	-0.854876
H	4.949516	-3.323607	-1.182108

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.429064
O1	C10	1.337302
O2	C10	1.202487
O3	C18	1.350178
O3	C17	1.342955
C4	C6	1.520482
C4	C5	1.499668
C4	C8	1.508638
C4	C7	1.508378
C5	H26	1.087147
C5	C9	1.485938
C5	C6	1.503281
C6	H27	1.085226
C6	C10	1.480653
C7	H29	1.087284
C7	H30	1.092021
C7	H28	1.092196
C8	H31	1.089090
C8	H32	1.091463
C8	H33	1.091978
C9	H34	1.086384
C9	C11	1.333474
C11	C12	1.498430
C11	C13	1.498369
C12	H35	1.092841
C12	H36	1.092773
C12	H37	1.089308
C13	H39	1.092996
C13	H40	1.088278
C13	H38	1.092809
C14	C15	1.485629
C14	H42	1.090159
C14	H41	1.091793
C15	C16	1.431174
C15	C17	1.352200
C16	C18	1.353850
C16	H43	1.078464
C17	H44	1.077669
C18	C19	1.483584
C19	C20	1.513370
C19	H46	1.093336
C19	H45	1.093911
C20	C21	1.389516
C20	C22	1.391032
C21	H47	1.083742
C21	C23	1.387499
C22	H48	1.083602
C22	C24	1.385563
C23	C25	1.385967
C23	H49	1.082190
C24	C25	1.387440
C24	H50	1.082516
C25	H51	1.082040

Total SCF energy

	Value	Units
Total Energy	-1079.73113709	Eh
Nuclear Repulsion	2121.29980629	Eh
Electronic Energy	-3201.03094338	Eh
One Electron Energy	-5680.92386352	Eh
Two Electron Energy	2479.89292014	Eh
Potential Energy	-2154.65239081	Eh
Kinetic Energy	1074.92125371	Eh
Virial Ratio	2.00447464
Dispersion correction	-0.024673093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.36888	20.02832	-0.34056
y	-22.56169	22.36530	-0.19639
z	2.02906	-2.64712	-0.61806
μ [Debye]			1.86185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73113709	Eh
Final Single Point Energy	-1079.75581018
Nuclear Repulsion	2121.29980629	Eh
Dispersion correction	-0.024673093	Eh

Report data

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