Bioresmethrin_CONF679_water

Title:	Bioresmethrin_CONF679_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454767
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF679_water
O	-0.774374	-0.147640	0.767791
O	-1.751037	-1.829110	1.866030
O	3.216052	1.619376	0.157997
C	-4.114557	-1.054448	-0.091180
C	-4.410208	-0.605992	1.307842
C	-3.088331	-0.235472	0.678673
C	-3.892620	-2.522922	-0.351313
C	-4.786133	-0.344077	-1.239924
C	-5.396242	0.459957	1.605652
C	-1.837960	-0.836794	1.175807
C	-6.597747	0.266777	2.157460
C	-7.518687	1.416607	2.430569
C	-7.136860	-1.077173	2.539900
C	0.520081	-0.626630	1.176219
C	1.545188	0.199369	0.495596
C	1.875702	0.207848	-0.899353
C	2.389970	1.077630	1.080841
C	2.895644	1.083934	-1.048930
C	3.728188	1.484082	-2.213287
C	5.100789	0.856232	-2.147418
C	5.362399	-0.334471	-2.819011
C	6.110489	1.427677	-1.377003
C	6.605531	-0.945214	-2.721350
C	7.352554	0.816368	-1.273093
C	7.603955	-0.372973	-1.944717
H	-4.343763	-1.399189	2.046365
H	-2.987989	0.789805	0.338736
H	-3.511831	-3.060996	0.513834
H	-4.839467	-2.988962	-0.630722
H	-3.197262	-2.675225	-1.179130
H	-5.785946	-0.751139	-1.404450
H	-4.888187	0.727312	-1.070323
H	-4.218096	-0.481846	-2.161664
H	-5.109549	1.475059	1.345596
H	-8.466398	1.293011	1.900011
H	-7.085930	2.371355	2.132164
H	-7.766986	1.475703	3.493540
H	-6.450298	-1.896656	2.335311
H	-8.064858	-1.281966	1.999543
H	-7.389510	-1.106340	3.602866
H	0.626948	-1.677195	0.898061
H	0.620218	-0.548696	2.260933
H	1.417757	-0.375482	-1.682807
H	2.515620	1.403121	2.101896
H	3.812190	2.572929	-2.259635
H	3.214512	1.163927	-3.120159
H	4.586084	-0.787933	-3.424050
H	5.927622	2.359217	-0.854654
H	6.793653	-1.869328	-3.252695
H	8.125992	1.270929	-0.667504
H	8.572390	-0.849436	-1.865571

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	C14	1.439395
O1	C10	1.331400
O2	C10	1.211881
O3	C18	1.358688
O3	C17	1.351866
C4	C5	1.498594
C4	C7	1.507760
C4	C6	1.522017
C4	C8	1.508395
C5	C9	1.482296
C5	C6	1.510132
C5	H26	1.085814
C6	H27	1.084813
C6	C10	1.473824
C7	H30	1.091787
C7	H28	1.087660
C7	H29	1.091688
C8	H33	1.091444
C8	H32	1.089520
C8	H31	1.091968
C9	C11	1.336198
C9	H34	1.086395
C11	C12	1.498275
C11	C13	1.497700
C12	H36	1.089894
C12	H37	1.093184
C12	H35	1.093126
C13	H38	1.088474
C13	H40	1.092968
C13	H39	1.093209
C14	H42	1.092111
C14	C15	1.482014
C14	H41	1.092007
C15	C16	1.433595
C15	C17	1.351855
C16	C18	1.352842
C16	H43	1.078790
C17	H44	1.079021
C18	C19	1.486262
C19	C20	1.510817
C19	H45	1.093066
C19	H46	1.090311
C20	C22	1.392689
C20	C21	1.391851
C21	H47	1.083681
C21	C23	1.388496
C22	C24	1.388244
C22	H48	1.083538
C23	H49	1.082453
C23	C25	1.388333
C24	H50	1.082391
C24	C25	1.388817
C25	H51	1.082196

Solvation input


CPCM Dielectric	-0.03139634Eh
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	-1079.74142777	Eh
Nuclear Repulsion	1988.42930885	Eh
Electronic Energy	-3068.17073662	Eh
One Electron Energy	-5415.93101020	Eh
Two Electron Energy	2347.76027358	Eh
Potential Energy	-2154.59335436	Eh
Kinetic Energy	1074.85192659	Eh
Virial Ratio	2.00454900
Dispersion correction	-0.021288720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.58441	35.18024	-0.40416
y	-4.08305	4.63768	0.55464
z	1.04014	-1.94225	-0.90211
μ [Debye]			2.88107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74142777	Eh
Final Single Point Energy	-1079.76271649
CPCM Dielectric	-0.03139634	Eh
Nuclear Repulsion	1988.42930885	Eh
Dispersion correction	-0.021288720	Eh

Report data

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