Bioallethrin_S_CONF351_water

Title:	Bioallethrin_S_CONF351_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454288
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_CONF351_water
O	0.001875	-0.207276	-0.658118
O	0.203122	0.535212	-2.759972
O	-3.620248	-2.018546	1.533338
C	2.545284	1.488166	-0.198919
C	2.833994	0.016915	-0.164337
C	2.096848	0.603713	-1.352045
C	1.548848	2.047216	0.787362
C	3.654444	2.461568	-0.516087
C	4.188947	-0.534759	-0.371680
C	0.686344	0.317286	-1.669814
C	4.817007	-1.407513	0.423160
C	-1.387407	-0.516093	-0.810940
C	6.193166	-1.898449	0.088019
C	4.246402	-1.975977	1.686626
C	-1.734650	-1.734106	0.031466
C	-2.253030	0.597279	-0.270719
C	-3.129952	0.141277	0.638799
C	-2.932945	-1.297972	0.835965
C	-2.124391	1.979877	-0.789522
C	-4.227872	0.876224	1.338365
C	-5.530107	0.670339	0.620925
C	-6.564110	-0.002464	1.110165
H	2.208871	-0.533469	0.529436
H	2.684976	0.730124	-2.254601
H	1.000992	2.888801	0.358381
H	0.827094	1.313628	1.138321
H	2.081845	2.419194	1.664400
H	3.238526	3.409355	-0.862477
H	4.246048	2.668634	0.377760
H	4.332229	2.099350	-1.288019
H	4.712595	-0.191958	-1.259602
H	-1.616228	-0.683491	-1.865527
H	6.905447	-1.633687	0.873779
H	6.212201	-2.988752	0.011394
H	6.560417	-1.488049	-0.852337
H	4.125134	-3.059087	1.601681
H	4.931606	-1.810183	2.521607
H	3.283004	-1.553425	1.964033
H	-0.921972	-1.993277	0.714085
H	-1.957441	-2.619960	-0.563045
H	-1.129918	2.385225	-0.590637
H	-2.853314	2.654648	-0.346088
H	-2.260726	1.994007	-1.872610
H	-4.308695	0.525274	2.369317
H	-3.994901	1.942179	1.381386
H	-5.589595	1.097035	-0.376173
H	-7.475731	-0.127967	0.540161
H	-6.540093	-0.449265	2.097306

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	1.329358
O1	C12	1.431372
O2	C10	1.212204
O3	C18	1.215706
C4	C5	1.499710
C4	C7	1.509361
C4	C6	1.520872
C4	C8	1.509418
C5	C6	1.516036
C5	H23	1.083984
C5	C9	1.477577
C6	H24	1.084657
C6	C10	1.473954
C7	H26	1.087314
C7	H27	1.091627
C7	H25	1.091987
C8	H28	1.091455
C8	H30	1.089254
C8	H29	1.091712
C9	H31	1.086336
C9	C11	1.337135
C11	C13	1.499050
C11	C14	1.498362
C12	H32	1.092032
C12	C15	1.521112
C12	C16	1.510212
C13	H35	1.089757
C13	H34	1.093158
C13	H33	1.093097
C14	H37	1.092788
C14	H38	1.087952
C14	H36	1.093183
C15	H40	1.089870
C15	C18	1.507761
C15	H39	1.092513
C16	C19	1.482323
C16	C17	1.343188
C17	C18	1.465989
C17	C20	1.494981
C19	H42	1.087786
C19	H41	1.092172
C19	H43	1.091726
C20	H45	1.091964
C20	C21	1.500975
C20	H44	1.092044
C21	H46	1.086192
C21	C22	1.327095
C22	H48	1.083815
C22	H47	1.082455

Solvation input


CPCM Dielectric	-0.03892044Eh
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	-965.41664367	Eh
Nuclear Repulsion	1805.13645557	Eh
Electronic Energy	-2770.55309925	Eh
One Electron Energy	-4896.04320312	Eh
Two Electron Energy	2125.49010387	Eh
Potential Energy	-1926.41889030	Eh
Kinetic Energy	961.00224663	Eh
Virial Ratio	2.00459353
Dispersion correction	-0.023355497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.54689	-15.91386	1.63303
y	6.37475	-5.04663	1.32812
z	6.18425	-5.95060	0.23365
μ [Debye]			5.38315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41664367	Eh
Final Single Point Energy	-965.43999917
CPCM Dielectric	-0.03892044	Eh
Nuclear Repulsion	1805.13645557	Eh
Dispersion correction	-0.023355497	Eh

Report data

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