Bioallethrin_S_CONF219_water

Title:	Bioallethrin_S_CONF219_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454265
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_CONF219_water
O	-0.383463	-0.119553	-1.438357
O	0.081439	-0.343431	0.739664
O	-4.066943	-2.259531	0.670184
C	2.604308	1.315422	-0.286905
C	2.989164	-0.075483	0.123510
C	1.832175	0.120320	-0.826760
C	1.986042	2.226209	0.744267
C	3.454967	2.053262	-1.290833
C	4.217910	-0.731635	-0.376011
C	0.449591	-0.145137	-0.395831
C	5.248959	-1.146290	0.366678
C	-1.785050	-0.302342	-1.238728
C	6.437367	-1.802254	-0.268742
C	5.335353	-1.001140	1.854577
C	-2.230278	-1.696232	-0.812910
C	-2.405085	0.633838	-0.234244
C	-3.293039	-0.003762	0.545428
C	-3.307672	-1.426796	0.208754
C	-2.087067	2.082396	-0.242370
C	-4.202059	0.584691	1.567916
C	-5.544251	0.997152	1.038488
C	-5.934659	0.970782	-0.229900
H	2.697695	-0.329601	1.137666
H	2.027696	-0.097449	-1.871380
H	1.296724	2.934080	0.279139
H	1.448607	1.692064	1.525302
H	2.771129	2.807833	1.231423
H	2.871532	2.831741	-1.785859
H	4.296715	2.538048	-0.791942
H	3.858179	1.400568	-2.064309
H	4.277966	-0.878640	-1.450694
H	-2.201398	-0.062171	-2.219765
H	6.599705	-2.802328	0.141788
H	6.328001	-1.895036	-1.349030
H	7.350837	-1.236169	-0.068698
H	4.463655	-0.525729	2.299523
H	5.466265	-1.975956	2.331080
H	6.210902	-0.407461	2.128817
H	-1.428525	-2.273371	-0.347600
H	-2.613725	-2.291260	-1.641824
H	-2.892647	2.675954	0.186555
H	-1.896743	2.438496	-1.255225
H	-1.184230	2.282868	0.340788
H	-4.354482	-0.131576	2.380715
H	-3.732064	1.452283	2.039606
H	-6.237842	1.354691	1.793222
H	-6.926966	1.298756	-0.510952
H	-5.292858	0.628047	-1.032962

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	C12	1.427484
O1	C10	1.334726
O2	C10	1.210044
O3	C18	1.217726
C4	C5	1.500390
C4	C7	1.508344
C4	C6	1.521809
C4	C8	1.508609
C5	H23	1.085377
C5	C6	1.509959
C5	C9	1.479822
C6	H24	1.084842
C6	C10	1.472313
C7	H25	1.092055
C7	H26	1.088193
C7	H27	1.091773
C8	H29	1.091993
C8	H28	1.091548
C8	H30	1.089429
C9	H31	1.086352
C9	C11	1.336633
C11	C14	1.497456
C11	C13	1.498786
C12	C15	1.523968
C12	H32	1.092457
C12	C16	1.506607
C13	H33	1.093177
C13	H34	1.089767
C13	H35	1.093114
C14	H38	1.092817
C14	H37	1.092913
C14	H36	1.088049
C15	H39	1.091976
C15	H40	1.090041
C15	C18	1.509030
C16	C19	1.483078
C16	C17	1.342715
C17	C20	1.489321
C17	C18	1.462392
C19	H42	1.090370
C19	H41	1.088690
C19	H43	1.093333
C20	H45	1.093665
C20	C21	1.500632
C20	H44	1.094035
C21	C22	1.327374
C21	H46	1.085599
C22	H47	1.082234
C22	H48	1.083644

Solvation input


CPCM Dielectric	-0.04009026Eh
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	-965.41583719	Eh
Nuclear Repulsion	1811.37499563	Eh
Electronic Energy	-2776.79083282	Eh
One Electron Energy	-4909.32249784	Eh
Two Electron Energy	2132.53166502	Eh
Potential Energy	-1926.42206870	Eh
Kinetic Energy	961.00623151	Eh
Virial Ratio	2.00458853
Dispersion correction	-0.023817013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.80740	-19.89365	1.91375
y	10.69577	-8.51701	2.17876
z	1.01846	-2.41955	-1.40108
μ [Debye]			8.18619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41583719	Eh
Final Single Point Energy	-965.4396542
CPCM Dielectric	-0.04009026	Eh
Nuclear Repulsion	1811.37499563	Eh
Dispersion correction	-0.023817013	Eh

Report data

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