Bioallethrin_CONF8_water

Title:	Bioallethrin_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454094
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_CONF8_water
O	-0.418134	0.382134	1.665162
O	-0.166714	0.205907	-0.552043
O	-4.122834	2.265584	-0.611273
C	2.390581	-1.386736	0.431624
C	2.781024	-0.065561	-0.159398
C	1.707624	-0.110687	0.903705
C	3.308970	-2.046045	1.431174
C	1.654282	-2.375410	-0.437536
C	4.070469	0.586343	0.156608
C	0.303808	0.172869	0.562070
C	5.021776	0.916051	-0.722378
C	-1.822199	0.625121	1.570698
C	4.943872	0.658070	-2.195853
C	6.286807	1.581301	-0.270992
C	-2.243219	1.920531	0.884638
C	-2.605596	-0.461569	0.879733
C	-3.564126	0.052993	0.091820
C	-3.415679	1.508189	0.026853
C	-2.337031	-1.889875	1.165630
C	-4.632699	-0.667007	-0.656737
C	-4.271159	-1.056916	-2.059415
C	-3.084502	-0.917132	-2.637041
H	2.406582	0.094533	-1.165319
H	1.999421	0.213347	1.896855
H	3.772983	-1.334414	2.112826
H	2.759812	-2.771161	2.034282
H	4.107756	-2.583493	0.916114
H	0.976590	-2.993052	0.155978
H	1.076858	-1.906574	-1.231373
H	2.373365	-3.044931	-0.913346
H	4.250149	0.808149	1.204748
H	-2.130883	0.639504	2.618282
H	5.051804	1.589276	-2.757652
H	4.017006	0.182899	-2.510993
H	5.768150	0.013502	-2.511489
H	6.415991	2.550377	-0.760089
H	7.161448	0.983080	-0.539040
H	6.305688	1.742685	0.806573
H	-1.459329	2.351016	0.259833
H	-2.543045	2.691300	1.595445
H	-3.134366	-2.536346	0.804002
H	-1.411145	-2.212087	0.681787
H	-2.207625	-2.058179	2.235936
H	-5.532335	-0.045025	-0.691966
H	-4.932873	-1.568304	-0.114231
H	-5.083287	-1.500672	-2.627035
H	-2.924223	-1.239640	-3.657645
H	-2.232888	-0.486902	-2.125535

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	1.334842
O1	C12	1.428063
O2	C10	1.209847
O3	C18	1.216931
C4	C7	1.509048
C4	C6	1.522364
C4	C5	1.499085
C4	C8	1.508327
C5	H23	1.085225
C5	C6	1.511427
C5	C9	1.479022
C6	H24	1.084661
C6	C10	1.472351
C7	H25	1.089209
C7	H27	1.091877
C7	H26	1.091378
C8	H28	1.092249
C8	H30	1.091666
C8	H29	1.087843
C9	H31	1.086315
C9	C11	1.336529
C11	C13	1.497916
C11	C14	1.498870
C12	H32	1.092211
C12	C15	1.525131
C12	C16	1.507328
C13	H34	1.088201
C13	H33	1.092892
C13	H35	1.092945
C14	H37	1.093030
C14	H38	1.089747
C14	H36	1.093166
C15	H40	1.090517
C15	C18	1.510127
C15	H39	1.090955
C16	C19	1.481189
C16	C17	1.343265
C17	C18	1.464190
C17	C20	1.490163
C19	H43	1.091159
C19	H42	1.093247
C19	H41	1.088321
C20	H44	1.094279
C20	H45	1.093962
C20	C21	1.500082
C21	C22	1.327157
C21	H46	1.085663
C22	H48	1.082581
C22	H47	1.082282

Solvation input


CPCM Dielectric	-0.03918246Eh
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	-965.41674740	Eh
Nuclear Repulsion	1831.89834302	Eh
Electronic Energy	-2797.31509042	Eh
One Electron Energy	-4950.63206780	Eh
Two Electron Energy	2153.31697738	Eh
Potential Energy	-1926.41823110	Eh
Kinetic Energy	961.00148370	Eh
Virial Ratio	2.00459444
Dispersion correction	-0.024279742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.94677	-21.30864	1.63813
y	-11.42001	9.52720	-1.89281
z	-3.30643	5.38396	2.07754
μ [Debye]			8.26861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4167474	Eh
Final Single Point Energy	-965.44102714
CPCM Dielectric	-0.03918246	Eh
Nuclear Repulsion	1831.89834302	Eh
Dispersion correction	-0.024279742	Eh

Report data

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