Bioallethrin_CONF296_water

Title:	Bioallethrin_CONF296_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454065
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_CONF296_water
O	-0.101150	0.216418	1.298427
O	0.215731	-0.228819	-0.871640
O	-3.639885	2.039949	-1.277872
C	2.728968	-1.720781	0.393011
C	3.136736	-0.504498	-0.365019
C	2.040742	-0.388054	0.671218
C	3.617421	-2.226369	1.502974
C	1.989100	-2.822005	-0.325055
C	4.441594	0.169058	-0.134444
C	0.653304	-0.135858	0.253010
C	4.627709	1.491254	-0.134179
C	-1.487789	0.496487	1.108995
C	3.522301	2.477786	-0.354045
C	5.979712	2.091073	0.102123
C	-1.814273	1.743042	0.293955
C	-2.273874	-0.618202	0.464476
C	-3.145312	-0.140163	-0.439252
C	-2.967224	1.306995	-0.576983
C	-2.102611	-2.017595	0.921112
C	-4.212581	-0.865270	-1.194584
C	-5.548211	-0.656226	-0.542041
C	-6.555818	0.019819	-1.079578
H	2.775338	-0.474621	-1.390574
H	2.314494	0.071211	1.614399
H	4.389027	-2.888312	1.104703
H	4.115147	-1.419481	2.040353
H	3.035705	-2.797562	2.228388
H	1.313421	-3.346870	0.353436
H	1.407983	-2.465643	-1.172919
H	2.703193	-3.554012	-0.707076
H	5.301703	-0.475199	0.026363
H	-1.852242	0.613207	2.132050
H	2.587221	2.016935	-0.666830
H	3.806405	3.207811	-1.115501
H	3.326672	3.046947	0.558796
H	6.735944	1.334219	0.308857
H	5.955694	2.785656	0.945642
H	6.307925	2.670914	-0.764203
H	-0.984905	2.071377	-0.335139
H	-2.097967	2.591121	0.917539
H	-1.113645	-2.401335	0.658652
H	-2.181234	-2.075694	2.008556
H	-2.842880	-2.686374	0.487682
H	-3.983932	-1.932379	-1.231545
H	-4.241419	-0.510115	-2.227085
H	-5.659217	-1.084799	0.449800
H	-7.493946	0.146121	-0.554471
H	-6.483442	0.467357	-2.064023

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	1.336486
O1	C12	1.427267
O2	C10	1.210351
O3	C18	1.216939
C4	C6	1.525521
C4	C7	1.508968
C4	C5	1.490043
C4	C8	1.508548
C5	C6	1.512795
C5	H23	1.087779
C5	C9	1.486438
C6	H24	1.084184
C6	C10	1.470879
C7	H26	1.089759
C7	H25	1.091863
C7	H27	1.091275
C8	H28	1.091959
C8	H30	1.091652
C8	H29	1.087917
C9	C11	1.335231
C9	H31	1.086606
C11	C14	1.497843
C11	C13	1.497836
C12	C15	1.524723
C12	H32	1.092287
C12	C16	1.508597
C13	H34	1.092459
C13	H33	1.088390
C13	H35	1.093386
C14	H37	1.092953
C14	H36	1.089704
C14	H38	1.092914
C15	H39	1.091519
C15	H40	1.090219
C15	C18	1.509293
C16	C19	1.481941
C16	C17	1.343373
C17	C20	1.495115
C17	C18	1.464565
C19	H42	1.091829
C19	H41	1.092792
C19	H43	1.087716
C20	H44	1.091956
C20	C21	1.501139
C20	H45	1.092257
C21	H46	1.086161
C21	C22	1.327123
C22	H48	1.083818
C22	H47	1.082485

Solvation input


CPCM Dielectric	-0.03934303Eh
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	-965.41479923	Eh
Nuclear Repulsion	1824.87291470	Eh
Electronic Energy	-2790.28771393	Eh
One Electron Energy	-4936.43519230	Eh
Two Electron Energy	2146.14747836	Eh
Potential Energy	-1926.42095082	Eh
Kinetic Energy	961.00615158	Eh
Virial Ratio	2.00458753
Dispersion correction	-0.024067609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.63810	-14.95511	1.68300
y	-6.43321	4.95943	-1.47378
z	3.62789	-1.31331	2.31457
μ [Debye]			8.18197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41479923	Eh
Final Single Point Energy	-965.43886684
CPCM Dielectric	-0.03934303	Eh
Nuclear Repulsion	1824.8729147	Eh
Dispersion correction	-0.024067609	Eh

Report data

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