Bioallethrin_CONF72_water

Title:	Bioallethrin_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454090
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_CONF72_water
O	-0.482461	0.106138	0.894540
O	0.615890	-1.840273	1.079168
O	-4.895884	1.224244	0.847011
C	2.991110	0.093094	1.836360
C	3.145481	-0.361570	0.418412
C	1.819720	0.221708	0.877503
C	3.607932	1.397139	2.281919
C	2.988314	-0.953688	2.922300
C	3.941422	0.377817	-0.579083
C	0.626003	-0.635360	0.964226
C	4.742848	-0.148769	-1.511529
C	-1.771990	-0.515954	0.950838
C	4.984417	-1.613863	-1.711132
C	5.487477	0.736882	-2.465489
C	-2.753880	0.414044	1.648594
C	-2.324696	-0.698782	-0.442861
C	-3.517628	-0.099077	-0.586743
C	-3.871086	0.600142	0.652370
C	-1.577776	-1.483018	-1.454339
C	-4.402471	-0.043323	-1.790253
C	-4.196376	1.240922	-2.538704
C	-5.110330	2.194336	-2.668486
H	3.130293	-1.440036	0.304654
H	1.614741	1.237100	0.557495
H	4.665944	1.261167	2.513611
H	3.528989	2.183636	1.532766
H	3.114781	1.756777	3.186674
H	4.001027	-1.069792	3.312682
H	2.349012	-0.655882	3.755521
H	2.662230	-1.931802	2.576466
H	3.853339	1.460040	-0.548038
H	-1.700009	-1.480536	1.457305
H	4.498772	-2.249359	-0.971465
H	6.056156	-1.830006	-1.679211
H	4.636906	-1.928062	-2.700102
H	5.264587	1.792424	-2.309305
H	5.242666	0.489599	-3.501973
H	6.567410	0.600408	-2.363723
H	-2.303622	1.381898	1.878442
H	-3.135729	0.003705	2.583841
H	-1.332009	-2.474382	-1.069752
H	-2.138610	-1.600964	-2.379109
H	-0.631607	-0.996303	-1.702210
H	-5.447170	-0.132612	-1.483983
H	-4.188501	-0.888984	-2.447407
H	-3.213398	1.375611	-2.980739
H	-4.902894	3.103317	-3.218558
H	-6.100758	2.098983	-2.238695

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	1.335428
O1	C12	1.432848
O2	C10	1.210425
O3	C18	1.215565
C4	C6	1.519244
C4	C7	1.509810
C4	C8	1.508319
C4	C5	1.497039
C5	H23	1.084555
C5	C6	1.519414
C5	C9	1.474860
C6	H24	1.084178
C6	C10	1.472089
C7	H26	1.089055
C7	H25	1.091586
C7	H27	1.091384
C8	H28	1.091543
C8	H29	1.091628
C8	H30	1.087492
C9	H31	1.086245
C9	C11	1.337547
C11	C13	1.498231
C11	C14	1.499630
C12	H32	1.091837
C12	C16	1.510400
C12	C15	1.521798
C13	H34	1.093783
C13	H35	1.094325
C13	H33	1.089410
C14	H36	1.090065
C14	H38	1.093269
C14	H37	1.093335
C15	C18	1.508391
C15	H39	1.091927
C15	H40	1.090355
C16	C17	1.342920
C16	C19	1.481892
C17	C20	1.494822
C17	C18	1.466029
C19	H43	1.092505
C19	H41	1.091380
C19	H42	1.087955
C20	C21	1.500646
C20	H45	1.092143
C20	H44	1.092323
C21	H46	1.086178
C21	C22	1.327085
C22	H47	1.082523
C22	H48	1.083864

Solvation input


CPCM Dielectric	-0.03688911Eh
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	-965.41891411	Eh
Nuclear Repulsion	1776.93062907	Eh
Electronic Energy	-2742.34954318	Eh
One Electron Energy	-4840.11467347	Eh
Two Electron Energy	2097.76513029	Eh
Potential Energy	-1926.41208255	Eh
Kinetic Energy	960.99316845	Eh
Virial Ratio	2.00460539
Dispersion correction	-0.021749412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.77372	-21.71047	2.06325
y	0.00675	-0.41542	-0.40867
z	-7.30089	6.63046	-0.67043
μ [Debye]			5.61127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41891411	Eh
Final Single Point Energy	-965.44066352
CPCM Dielectric	-0.03688911	Eh
Nuclear Repulsion	1776.93062907	Eh
Dispersion correction	-0.021749412	Eh

Report data

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