Bioallethrin_CONF140_water

Title:	Bioallethrin_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454023
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_CONF140_water
O	-0.451350	0.077916	1.034703
O	0.570808	-1.915586	1.084882
O	-4.910236	1.145759	0.787499
C	3.043376	-0.237247	2.024199
C	3.139291	-0.494618	0.557932
C	1.857095	0.101344	1.136609
C	3.750507	0.953876	2.627076
C	2.993725	-1.416066	2.965394
C	3.973940	0.306768	-0.358481
C	0.629073	-0.705983	1.091402
C	4.270932	-0.009622	-1.623556
C	-1.748739	-0.515827	0.915861
C	3.772700	-1.229519	-2.336588
C	5.160818	0.871589	-2.446216
C	-2.780251	0.345344	1.629490
C	-2.190805	-0.542366	-0.527403
C	-3.394375	0.031956	-0.685509
C	-3.849352	0.584489	0.593368
C	-1.349419	-1.175439	-1.570303
C	-4.195043	0.194746	-1.936713
C	-3.912512	1.525801	-2.568293
C	-4.795606	2.509609	-2.683771
H	3.034975	-1.540888	0.291014
H	1.706091	1.161224	0.967780
H	4.807463	0.732060	2.785841
H	3.684360	1.848848	2.009845
H	3.314439	1.196148	3.597617
H	4.002320	-1.636601	3.319862
H	2.381995	-1.191652	3.841150
H	2.607744	-2.321827	2.504477
H	4.382765	1.231813	0.036023
H	-1.731297	-1.530732	1.318019
H	4.598990	-1.905780	-2.570128
H	3.325075	-0.951750	-3.293681
H	3.027485	-1.792613	-1.778505
H	4.635679	1.240904	-3.330917
H	6.028517	0.317163	-2.813180
H	5.523740	1.731984	-1.884447
H	-2.358491	1.304338	1.938717
H	-3.194781	-0.130066	2.518709
H	-1.113411	-2.207582	-1.305177
H	-1.832597	-1.172702	-2.545057
H	-0.397302	-0.649395	-1.672107
H	-5.259376	0.108017	-1.708027
H	-3.952527	-0.605756	-2.639072
H	-2.898487	1.669860	-2.930087
H	-4.531289	3.453450	-3.142947
H	-5.814762	2.406387	-2.329776

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	1.336049
O1	C12	1.431738
O2	C10	1.211023
O3	C18	1.215807
C4	C5	1.491770
C4	C8	1.509280
C4	C6	1.519777
C4	C7	1.510718
C5	H23	1.084808
C5	C6	1.527764
C5	C9	1.476032
C6	H24	1.083813
C6	C10	1.470326
C7	H26	1.089185
C7	H25	1.091588
C7	H27	1.091238
C8	H28	1.091580
C8	H29	1.091569
C8	H30	1.087119
C9	C11	1.337431
C9	H31	1.085578
C11	C14	1.498399
C11	C13	1.498265
C12	C16	1.509681
C12	H32	1.091818
C12	C15	1.521479
C13	H34	1.092497
C13	H33	1.092989
C13	H35	1.088061
C14	H38	1.089760
C14	H37	1.093139
C14	H36	1.093097
C15	C18	1.507885
C15	H39	1.092324
C15	H40	1.090211
C16	C19	1.482010
C16	C17	1.342916
C17	C20	1.494350
C17	C18	1.465545
C19	H43	1.092526
C19	H41	1.091472
C19	H42	1.087940
C20	H44	1.092073
C20	C21	1.500141
C20	H45	1.092211
C21	H46	1.086230
C21	C22	1.327053
C22	H47	1.082378
C22	H48	1.083811

Solvation input


CPCM Dielectric	-0.03610234Eh
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	-965.41815323	Eh
Nuclear Repulsion	1790.58338341	Eh
Electronic Energy	-2756.00153664	Eh
One Electron Energy	-4867.34290649	Eh
Two Electron Energy	2111.34136985	Eh
Potential Energy	-1926.42458556	Eh
Kinetic Energy	961.00643233	Eh
Virial Ratio	2.00459073
Dispersion correction	-0.022163369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.41814	-20.26219	2.15595
y	0.47306	-0.75202	-0.27896
z	-8.16511	7.42512	-0.73999
μ [Debye]			5.83703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41815323	Eh
Final Single Point Energy	-965.4403166
CPCM Dielectric	-0.03610234	Eh
Nuclear Repulsion	1790.58338341	Eh
Dispersion correction	-0.022163369	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License