Bioallethrin_CONF206_water

Title:	Bioallethrin_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454041
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_CONF206_water
O	-0.339763	0.032443	1.458955
O	0.138281	0.161969	-0.723522
O	-3.828824	2.307522	-0.801823
C	2.639941	-1.489799	0.395250
C	3.031050	-0.130934	-0.104234
C	1.877652	-0.262102	0.868700
C	3.482604	-2.182061	1.438245
C	2.000584	-2.451247	-0.575798
C	4.258846	0.562711	0.331286
C	0.498938	0.001659	0.420049
C	5.077291	1.291126	-0.435651
C	-1.731090	0.274237	1.244182
C	4.897936	1.524224	-1.904991
C	6.277001	1.968904	0.155833
C	-2.098619	1.678541	0.778965
C	-2.390735	-0.655124	0.256974
C	-3.223157	0.008780	-0.561102
C	-3.150980	1.442901	-0.277646
C	-2.170493	-2.118689	0.333064
C	-4.151356	-0.552931	-1.581438
C	-5.526756	-0.856981	-1.061864
C	-5.929656	-0.770474	0.200002
H	2.721233	0.062489	-1.125369
H	2.075135	0.018593	1.897602
H	3.880771	-1.498421	2.186498
H	2.892550	-2.935308	1.963238
H	4.326323	-2.692291	0.969393
H	1.298959	-3.114012	-0.064784
H	1.469307	-1.954624	-1.385247
H	2.770401	-3.077714	-1.030179
H	4.502615	0.481103	1.386651
H	-2.163888	0.079405	2.227942
H	5.824233	1.303891	-2.441479
H	4.672632	2.576356	-2.101323
H	4.107245	0.926745	-2.354725
H	6.238672	3.048239	-0.013657
H	7.198798	1.617355	-0.314741
H	6.360015	1.799887	1.229263
H	-1.256024	2.217666	0.341509
H	-2.490943	2.299246	1.584778
H	-1.165426	-2.384259	-0.004802
H	-2.255701	-2.464591	1.364976
H	-2.882080	-2.672864	-0.275460
H	-3.734388	-1.465647	-2.016323
H	-4.242524	0.144204	-2.419576
H	-6.233693	-1.185120	-1.817469
H	-6.946140	-1.019709	0.475541
H	-5.275720	-0.450799	1.002699

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	1.335550
O1	C12	1.428420
O2	C10	1.209763
O3	C18	1.217294
C4	C6	1.520684
C4	C5	1.499655
C4	C8	1.508673
C4	C7	1.509022
C5	H23	1.084489
C5	C6	1.514639
C5	C9	1.475908
C6	H24	1.084633
C6	C10	1.473672
C7	H25	1.088937
C7	H27	1.091796
C7	H26	1.091404
C8	H28	1.092094
C8	H29	1.088162
C8	H30	1.091577
C9	H31	1.086222
C9	C11	1.337398
C11	C13	1.498487
C11	C14	1.499513
C12	C15	1.524327
C12	H32	1.092272
C12	C16	1.507787
C13	H33	1.092882
C13	H34	1.093750
C13	H35	1.088317
C14	H37	1.093040
C14	H36	1.093234
C14	H38	1.089821
C15	H39	1.091783
C15	H40	1.090196
C15	C18	1.509774
C16	C19	1.481998
C16	C17	1.342737
C17	C18	1.463646
C17	C20	1.489348
C19	H42	1.091673
C19	H41	1.093088
C19	H43	1.088011
C20	H44	1.093635
C20	C21	1.501376
C20	H45	1.093976
C21	C22	1.327448
C21	H46	1.085529
C22	H48	1.083581
C22	H47	1.082257

Solvation input


CPCM Dielectric	-0.04040584Eh
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	-965.41652613	Eh
Nuclear Repulsion	1812.78356550	Eh
Electronic Energy	-2778.20009163	Eh
One Electron Energy	-4912.19779260	Eh
Two Electron Energy	2133.99770097	Eh
Potential Energy	-1926.41051708	Eh
Kinetic Energy	960.99399095	Eh
Virial Ratio	2.00460204
Dispersion correction	-0.023522299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.17421	-18.50929	1.66492
y	-9.41895	7.33976	-2.07919
z	-0.46707	2.03294	1.56587
μ [Debye]			7.85367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41652613	Eh
Final Single Point Energy	-965.44004843
CPCM Dielectric	-0.04040584	Eh
Nuclear Repulsion	1812.7835655	Eh
Dispersion correction	-0.023522299	Eh

Report data

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