Bioallethrin_S_CONF208_water

Title:	Bioallethrin_S_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454260
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_CONF208_water
O	-0.561167	-0.090186	-0.204458
O	0.610821	-1.080525	-1.829186
O	-4.862802	-1.750449	-0.047848
C	2.805698	-1.378366	0.373920
C	3.095644	-0.126505	-0.391039
C	1.706660	-0.344644	0.172328
C	2.785558	-2.695460	-0.360978
C	3.330397	-1.498464	1.783807
C	3.929583	0.965802	0.171056
C	0.569490	-0.561259	-0.736987
C	5.222364	1.159590	-0.103210
C	-1.770490	-0.204394	-0.959777
C	5.987089	2.291021	0.513335
C	6.016970	0.278048	-1.016188
C	-2.531360	-1.493998	-0.679006
C	-2.692332	0.899235	-0.519034
C	-3.903926	0.433375	-0.178855
C	-3.908670	-1.029052	-0.266653
C	-2.233944	2.307551	-0.521867
C	-5.086713	1.215310	0.276349
C	-5.075614	1.550635	1.739992
C	-4.109099	1.271560	2.605856
H	3.170086	-0.270587	-1.465331
H	1.464665	0.234173	1.056912
H	3.763924	-3.171102	-0.268083
H	2.049634	-3.378205	0.068080
H	2.576175	-2.594888	-1.423079
H	4.371886	-1.826236	1.771832
H	3.285725	-0.557776	2.331061
H	2.757805	-2.238401	2.345654
H	3.442733	1.645270	0.864759
H	-1.552240	-0.086714	-2.024212
H	5.367684	2.893104	1.177674
H	6.838386	1.918876	1.088823
H	6.399920	2.950267	-0.254440
H	6.841155	-0.188909	-0.470696
H	5.428218	-0.518329	-1.468765
H	6.472653	0.860539	-1.820683
H	-2.078570	-2.053752	0.142502
H	-2.585210	-2.161947	-1.538621
H	-1.541741	2.486538	0.303958
H	-3.060456	3.008092	-0.417850
H	-1.693708	2.538839	-1.441567
H	-5.166683	2.146624	-0.291739
H	-6.004291	0.663839	0.051736
H	-5.958120	2.077759	2.089028
H	-4.195448	1.562863	3.644416
H	-3.203136	0.748360	2.323840

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	1.335621
O1	C12	1.430389
O2	C10	1.210060
O3	C18	1.216000
C4	C6	1.522204
C4	C8	1.509143
C4	C7	1.508382
C4	C5	1.495455
C5	H23	1.086464
C5	C9	1.484769
C5	C6	1.514676
C6	H24	1.084472
C6	C10	1.472050
C7	H25	1.091817
C7	H27	1.087205
C7	H26	1.091703
C8	H29	1.089209
C8	H28	1.091914
C8	H30	1.091348
C9	C11	1.335686
C9	H31	1.086243
C11	C13	1.498355
C11	C14	1.497346
C12	H32	1.092933
C12	C15	1.523428
C12	C16	1.504009
C13	H33	1.089731
C13	H34	1.092879
C13	H35	1.092938
C14	H38	1.092774
C14	H36	1.093111
C14	H37	1.088885
C15	C18	1.511024
C15	H40	1.089951
C15	H39	1.092346
C16	C19	1.481041
C16	C17	1.341904
C17	C18	1.465068
C17	C20	1.489167
C19	H43	1.091420
C19	H42	1.088439
C19	H41	1.092322
C20	C21	1.501605
C20	H44	1.093830
C20	H45	1.093856
C21	H46	1.085589
C21	C22	1.327311
C22	H48	1.083531
C22	H47	1.082091

Solvation input


CPCM Dielectric	-0.03657331Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41805516	Eh
Nuclear Repulsion	1780.68349288	Eh
Electronic Energy	-2746.10154804	Eh
One Electron Energy	-4847.56210356	Eh
Two Electron Energy	2101.46055551	Eh
Potential Energy	-1926.42284495	Eh
Kinetic Energy	961.00478979	Eh
Virial Ratio	2.00459234
Dispersion correction	-0.022653134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.43104	-23.55544	1.87560
y	6.51285	-4.57439	1.93847
z	6.27497	-5.87498	0.39999
μ [Debye]			6.93101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41805516	Eh
Final Single Point Energy	-965.44070829
CPCM Dielectric	-0.03657331	Eh
Nuclear Repulsion	1780.68349288	Eh
Dispersion correction	-0.022653134	Eh

Report data

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