Bioallethrin_S_CONF115_gas

Title:	Bioallethrin_S_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454102
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_CONF115_gas
O	-0.337420	-0.086418	-0.912623
O	0.573857	1.941734	-1.205721
O	-4.746826	-1.366621	-0.691304
C	3.068792	0.223492	-2.050957
C	3.249541	0.742246	-0.665568
C	1.971222	0.009519	-1.019537
C	2.881394	1.204688	-3.181909
C	3.808496	-1.027041	-2.464893
C	4.225269	0.139287	0.279105
C	0.695496	0.752351	-1.064555
C	4.034796	-0.033626	1.587703
C	-1.667720	0.434943	-0.934079
C	5.094495	-0.641148	2.456566
C	2.774101	0.355898	2.297781
C	-2.611704	-0.588477	-1.551808
C	-2.184098	0.643290	0.470670
C	-3.342783	0.003500	0.676858
C	-3.726829	-0.747689	-0.534403
C	-1.438823	1.499487	1.429401
C	-4.184000	-0.051598	1.910569
C	-3.796802	-1.230318	2.757234
C	-4.536212	-2.318687	2.914167
H	3.117131	1.818035	-0.573280
H	1.884429	-1.006819	-0.652701
H	2.404839	2.129336	-2.866742
H	3.854150	1.460175	-3.606323
H	2.279034	0.770418	-3.982103
H	3.908538	-1.743596	-1.649762
H	3.286969	-1.526301	-3.283071
H	4.813001	-0.782504	-2.816619
H	5.181404	-0.158967	-0.142176
H	-1.678458	1.382758	-1.478613
H	5.411679	0.055157	3.236709
H	4.719128	-1.531269	2.967937
H	5.976635	-0.929448	1.886232
H	2.996935	1.017270	3.138689
H	2.064726	0.870287	1.652787
H	2.276410	-0.522257	2.717959
H	-2.112094	-1.549692	-1.688713
H	-3.007529	-0.288218	-2.522198
H	-0.488732	1.036323	1.706018
H	-1.999465	1.668317	2.347114
H	-1.197077	2.465910	0.985504
H	-4.076231	0.871788	2.485507
H	-5.234271	-0.130790	1.623843
H	-2.824930	-1.169280	3.238119
H	-4.200898	-3.147474	3.522634
H	-5.499876	-2.423885	2.432050

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	C12	1.428977
O1	C10	1.339228
O2	C10	1.203892
O3	C18	1.203366
C4	C5	1.490328
C4	C7	1.508945
C4	C8	1.510741
C4	C6	1.521273
C5	H23	1.087829
C5	C9	1.485938
C5	C6	1.515349
C6	H24	1.083995
C6	C10	1.476923
C7	H26	1.091630
C7	H25	1.086926
C7	H27	1.091668
C8	H30	1.092035
C8	H28	1.089907
C8	H29	1.091177
C9	H31	1.086567
C9	C11	1.333644
C11	C13	1.498989
C11	C14	1.498430
C12	H32	1.093154
C12	C16	1.511084
C12	C15	1.523182
C13	H33	1.092735
C13	H34	1.093031
C13	H35	1.089297
C14	H36	1.092792
C14	H37	1.088038
C14	H38	1.093344
C15	H39	1.091919
C15	C18	1.517882
C15	H40	1.090179
C16	C17	1.339551
C16	C19	1.485824
C17	C20	1.494230
C17	C18	1.476120
C19	H43	1.090623
C19	H41	1.092571
C19	H42	1.088586
C20	H44	1.093073
C20	H45	1.091582
C20	C21	1.502047
C21	H46	1.086053
C21	C22	1.325105
C22	H47	1.081460
C22	H48	1.082660

Total SCF energy

	Value	Units
Total Energy	-965.40523198	Eh
Nuclear Repulsion	1808.65117577	Eh
Electronic Energy	-2774.05640775	Eh
One Electron Energy	-4903.30729787	Eh
Two Electron Energy	2129.25089012	Eh
Potential Energy	-1926.44495710	Eh
Kinetic Energy	961.03972512	Eh
Virial Ratio	2.00454248
Dispersion correction	-0.023335024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.30087	-18.95732	1.34354
y	-1.18242	1.33769	0.15527
z	7.81131	-7.32878	0.48252
μ [Debye]			3.64998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40523198	Eh
Final Single Point Energy	-965.42856701
Nuclear Repulsion	1808.65117577	Eh
Dispersion correction	-0.023335024	Eh

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