Allethrin_RR_CONF44_water

Title:	Allethrin_RR_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453597
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF44_water
O	-0.311691	-0.536912	0.093178
O	0.857054	0.030675	-1.735835
O	-4.400981	-2.710319	0.259336
C	2.604934	1.478974	0.475430
C	3.300593	0.264259	-0.059380
C	1.869774	0.148800	0.427341
C	2.946965	1.984331	1.855641
C	2.252884	2.586001	-0.486720
C	4.371931	-0.441555	0.670370
C	0.787030	-0.108927	-0.536465
C	5.541832	-0.800805	0.133751
C	-1.473773	-0.902767	-0.659288
C	6.570595	-1.538104	0.933755
C	5.907054	-0.503559	-1.296976
C	-2.063572	-2.204813	-0.143350
C	-2.558199	0.125838	-0.473998
C	-3.721733	-0.441949	-0.092734
C	-3.527626	-1.894789	0.037941
C	-2.283933	1.552149	-0.766931
C	-5.031699	0.157135	0.121406
C	-5.263884	1.391039	0.576632
C	-6.621954	1.973455	0.760602
H	3.401019	0.258176	-1.140130
H	1.727714	-0.319259	1.394977
H	3.845871	2.603173	1.822212
H	2.135698	2.600969	2.246812
H	3.122012	1.180531	2.569542
H	2.100084	2.239395	-1.506053
H	1.350103	3.111067	-0.168257
H	3.064201	3.315465	-0.511410
H	4.178666	-0.689421	1.709724
H	-1.220696	-0.975213	-1.719084
H	6.818148	-2.494074	0.464670
H	7.504459	-0.972622	0.988027
H	6.236371	-1.738200	1.951627
H	5.800519	0.555030	-1.538003
H	6.939832	-0.781405	-1.505167
H	5.278844	-1.054857	-2.000098
H	-1.640084	-2.475990	0.827035
H	-1.911846	-3.049122	-0.815608
H	-1.893906	2.062929	0.117013
H	-3.186924	2.081111	-1.071047
H	-1.536689	1.656092	-1.553670
H	-5.882254	-0.482667	-0.098616
H	-4.430367	2.028593	0.854207
H	-7.409169	1.265726	0.501855
H	-6.773876	2.294649	1.793243
H	-6.748131	2.864335	0.140802

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	1.336716
O1	C12	1.431953
O2	C10	1.209496
O3	C18	1.215259
C4	C6	1.520571
C4	C5	1.498498
C4	C7	1.509090
C4	C8	1.508370
C5	C6	1.515741
C5	H23	1.085423
C5	C9	1.475965
C6	H24	1.084242
C6	C10	1.472304
C7	H25	1.091840
C7	H27	1.089216
C7	H26	1.091518
C8	H29	1.091845
C8	H30	1.091312
C8	H28	1.087439
C9	H31	1.085839
C9	C11	1.336297
C11	C14	1.506228
C11	C13	1.497321
C12	C16	1.506101
C12	H32	1.092000
C12	C15	1.519664
C13	H35	1.089866
C13	H34	1.093077
C13	H33	1.093253
C14	H37	1.089574
C14	H38	1.092226
C14	H36	1.090896
C15	H40	1.089867
C15	C18	1.507460
C15	H39	1.092944
C16	C19	1.481686
C16	C17	1.349650
C17	C18	1.471563
C17	C20	1.456286
C19	H41	1.092874
C19	H43	1.090017
C19	H42	1.089807
C20	C21	1.335537
C20	H44	1.086830
C21	C22	1.489096
C21	H45	1.085483
C22	H48	1.092584
C22	H47	1.092059
C22	H46	1.089742

Solvation input


CPCM Dielectric	-0.03467593Eh
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	-965.42383862	Eh
Nuclear Repulsion	1760.48863945	Eh
Electronic Energy	-2725.91247807	Eh
One Electron Energy	-4807.20340310	Eh
Two Electron Energy	2081.29092503	Eh
Potential Energy	-1926.42408152	Eh
Kinetic Energy	961.00024290	Eh
Virial Ratio	2.00460312
Dispersion correction	-0.021369810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.30604	-17.85258	1.45346
y	14.29246	-12.36751	1.92495
z	3.55103	-2.99631	0.55472
μ [Debye]			6.29099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42383862	Eh
Final Single Point Energy	-965.44520843
CPCM Dielectric	-0.03467593	Eh
Nuclear Repulsion	1760.48863945	Eh
Dispersion correction	-0.021369810	Eh

Report data

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