Bioallethrin_S_CONF132_gas

Title:	Bioallethrin_S_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454104
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF132_gas
O	-0.424889	-0.049889	-0.908320
O	0.578842	1.951995	-1.043639
O	-4.988149	-0.887519	-1.007722
C	2.987680	0.151844	-2.025629
C	3.195473	0.638034	-0.633544
C	1.889539	-0.045683	-0.991858
C	2.820333	1.163765	-3.132377
C	3.681715	-1.112863	-2.473022
C	4.143493	0.002696	0.315631
C	0.646622	0.751287	-0.993112
C	4.031427	0.052227	1.643842
C	-1.722925	0.540197	-0.835479
C	5.055453	-0.572240	2.541545
C	2.894425	0.730370	2.345292
C	-2.728012	-0.262984	-1.649079
C	-2.243427	0.486749	0.580010
C	-3.471262	-0.045379	0.641225
C	-3.902065	-0.465862	-0.706783
C	-1.426694	1.012664	1.703583
C	-4.334823	-0.242115	1.838442
C	-4.021584	-1.477044	2.635442
C	-3.022465	-2.322223	2.424527
H	3.089812	1.714396	-0.523490
H	1.767405	-1.066361	-0.647582
H	2.355013	2.086207	-2.794082
H	3.797491	1.417688	-3.547150
H	2.214268	0.757819	-3.944568
H	3.755974	-1.855012	-1.678300
H	3.142739	-1.572107	-3.303095
H	4.694073	-0.894378	-2.818817
H	5.003615	-0.505428	-0.110230
H	-1.668802	1.578664	-1.172011
H	4.599754	-1.313877	3.202209
H	5.847938	-1.064517	1.979455
H	5.518699	0.177004	3.188342
H	2.346786	0.018987	2.969315
H	3.264248	1.508145	3.018073
H	2.184492	1.193783	1.662758
H	-2.317356	-1.239744	-1.915104
H	-3.037922	0.223289	-2.573749
H	-1.978337	1.017421	2.641488
H	-1.077575	2.025181	1.493075
H	-0.536630	0.396702	1.852119
H	-4.274908	0.627837	2.500944
H	-5.378525	-0.292796	1.515126
H	-4.701825	-1.668132	3.459517
H	-2.884705	-3.187774	3.057540
H	-2.312290	-2.193218	1.617783

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	C10	1.340600
O1	C12	1.427727
O2	C10	1.203681
O3	C18	1.203303
C4	C5	1.489114
C4	C7	1.508933
C4	C8	1.510407
C4	C6	1.521057
C5	H23	1.087121
C5	C6	1.517011
C5	C9	1.484362
C6	H24	1.084079
C6	C10	1.476484
C7	H26	1.091490
C7	H25	1.087136
C7	H27	1.091678
C8	H30	1.091869
C8	H28	1.089900
C8	H29	1.091064
C9	C11	1.333850
C9	H31	1.085982
C11	C14	1.498227
C11	C13	1.498152
C12	C16	1.509102
C12	H32	1.092976
C12	C15	1.522250
C13	H33	1.092778
C13	H34	1.089181
C13	H35	1.092845
C14	H38	1.088398
C14	H37	1.092857
C14	H36	1.093334
C15	H39	1.092459
C15	C18	1.519040
C15	H40	1.089734
C16	C17	1.339584
C16	C19	1.485280
C17	C18	1.476321
C17	C20	1.489218
C19	H42	1.091507
C19	H43	1.092559
C19	H41	1.088117
C20	C21	1.502790
C20	H45	1.093808
C20	H44	1.095132
C21	C22	1.325538
C21	H46	1.085515
C22	H48	1.082509
C22	H47	1.081139

Total SCF energy

	Value	Units
Total Energy	-965.40563975	Eh
Nuclear Repulsion	1818.65719176	Eh
Electronic Energy	-2784.06283151	Eh
One Electron Energy	-4923.25123453	Eh
Two Electron Energy	2139.18840302	Eh
Potential Energy	-1926.44886728	Eh
Kinetic Energy	961.04322753	Eh
Virial Ratio	2.00453925
Dispersion correction	-0.023752515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.89585	-20.55698	1.33887
y	-2.11791	2.11918	0.00127
z	8.47046	-7.77890	0.69156
μ [Debye]			3.83031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40563975	Eh
Final Single Point Energy	-965.42939227
Nuclear Repulsion	1818.65719176	Eh
Dispersion correction	-0.023752515	Eh

Report data

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