Bioallethrin_S_CONF346_gas

Title:	Bioallethrin_S_CONF346_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454137
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_CONF346_gas
O	-0.116030	-0.265984	-0.599394
O	0.031875	0.805931	-2.561083
O	-3.688908	-2.311427	1.434237
C	2.498532	1.252852	0.034253
C	2.736623	-0.207420	-0.217237
C	1.979029	0.603789	-1.237283
C	1.562654	1.665287	1.144508
C	3.650703	2.210899	-0.149839
C	4.077869	-0.743111	-0.562149
C	0.545167	0.406674	-1.549993
C	4.945645	-1.246679	0.316205
C	-1.507042	-0.534979	-0.777962
C	6.269734	-1.796243	-0.120082
C	4.677807	-1.315249	1.788890
C	-1.866782	-1.855168	-0.108376
C	-2.360886	0.499700	-0.083364
C	-3.233186	-0.060680	0.765732
C	-3.040496	-1.523063	0.796472
C	-2.226985	1.943943	-0.404955
C	-4.291798	0.607640	1.574207
C	-5.536459	0.962479	0.810901
C	-5.746457	0.797148	-0.487169
H	2.117762	-0.869376	0.380297
H	2.529289	0.882441	-2.129995
H	2.128357	1.795689	2.069007
H	1.087685	2.622992	0.920853
H	0.780010	0.937000	1.340387
H	4.255995	2.257976	0.757332
H	4.312028	1.917791	-0.963769
H	3.285059	3.217213	-0.360999
H	4.356905	-0.729383	-1.611760
H	-1.736261	-0.543842	-1.847010
H	6.369528	-2.848171	0.158387
H	6.409841	-1.721515	-1.197558
H	7.093768	-1.266944	0.364464
H	3.740871	-0.841784	2.074817
H	4.648788	-2.352371	2.131510
H	5.478994	-0.827872	2.348559
H	-1.038417	-2.233065	0.493976
H	-2.133060	-2.640631	-0.815904
H	-1.252825	2.326546	-0.093601
H	-2.995165	2.540336	0.081585
H	-2.293983	2.108954	-1.480619
H	-4.571181	-0.049801	2.402258
H	-3.896691	1.515491	2.041341
H	-6.327185	1.394931	1.416045
H	-6.685573	1.084227	-0.939126
H	-5.004265	0.365849	-1.146330

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	1.427991
O1	C10	1.339137
O2	C10	1.202155
O3	C18	1.203620
C4	C8	1.509716
C4	C7	1.509515
C4	C5	1.500776
C4	C6	1.519200
C5	C6	1.507482
C5	C9	1.484880
C5	H23	1.085459
C6	H24	1.085066
C6	C10	1.480744
C7	H27	1.086877
C7	H25	1.091661
C7	H26	1.092161
C8	H28	1.091583
C8	H30	1.091307
C8	H29	1.088919
C9	H31	1.086155
C9	C11	1.333462
C11	C13	1.498525
C11	C14	1.498413
C12	C16	1.510654
C12	C15	1.523370
C12	H32	1.093382
C13	H35	1.092691
C13	H34	1.089114
C13	H33	1.092729
C14	H37	1.092636
C14	H38	1.092093
C14	H36	1.088013
C15	C18	1.518765
C15	H39	1.091706
C15	H40	1.090161
C16	C19	1.485661
C16	C17	1.340111
C17	C18	1.475343
C17	C20	1.490283
C19	H41	1.091931
C19	H43	1.090307
C19	H42	1.087431
C20	H45	1.094768
C20	C21	1.502574
C20	H44	1.093596
C21	H46	1.085570
C21	C22	1.325300
C22	H47	1.081027
C22	H48	1.082294

Total SCF energy

	Value	Units
Total Energy	-965.40244585	Eh
Nuclear Repulsion	1816.52444310	Eh
Electronic Energy	-2781.92688895	Eh
One Electron Energy	-4918.85992242	Eh
Two Electron Energy	2136.93303347	Eh
Potential Energy	-1926.45069259	Eh
Kinetic Energy	961.04824673	Eh
Virial Ratio	2.00453068
Dispersion correction	-0.024442180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.48081	-18.31334	1.16746
y	7.53563	-6.75401	0.78163
z	6.19656	-5.81758	0.37898
μ [Debye]			3.69876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40244585	Eh
Final Single Point Energy	-965.42688804
Nuclear Repulsion	1816.5244431	Eh
Dispersion correction	-0.024442180	Eh

Report data

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