Allethrin_CONF321_octanol

Title:	Allethrin_CONF321_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453362
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_CONF321_octanol
O	0.011398	0.933738	0.010791
O	-0.583629	2.926460	-0.795274
O	4.453268	0.626181	-1.202244
C	-2.361310	-0.011065	-1.782064
C	-2.618353	-0.173917	-0.312404
C	-2.168040	1.171278	-0.848334
C	-1.169407	-0.717424	-2.381793
C	-3.523470	0.094232	-2.739682
C	-3.969404	-0.300068	0.268120
C	-0.852856	1.771980	-0.553479
C	-4.309873	-1.150866	1.241261
C	1.318541	1.422647	0.319420
C	-5.698897	-1.169622	1.802241
C	-3.341762	-2.117553	1.869046
C	2.231722	1.557515	-0.893010
C	1.976885	0.393288	1.199240
C	3.184542	0.039757	0.734186
C	3.440958	0.720100	-0.542132
C	1.296601	-0.086842	2.426162
C	4.163477	-0.927521	1.316019
C	3.930752	-2.306424	0.770454
C	4.770038	-2.956068	-0.025547
H	-1.847592	-0.732858	0.206018
H	-2.937676	1.931096	-0.934896
H	-0.368934	-0.898535	-1.667103
H	-1.478038	-1.689387	-2.772312
H	-0.755569	-0.147987	-3.217193
H	-3.209884	0.574877	-3.668581
H	-3.902555	-0.898284	-2.992953
H	-4.354416	0.673562	-2.338813
H	-4.730798	0.372038	-0.116776
H	1.228885	2.366282	0.865977
H	-6.342639	-0.421994	1.338285
H	-6.166384	-2.148851	1.667597
H	-5.688239	-0.981186	2.879634
H	-3.869161	-2.914113	2.394839
H	-2.684450	-2.592083	1.140192
H	-2.703208	-1.623257	2.606339
H	2.519604	2.587641	-1.103912
H	1.768033	1.157694	-1.798460
H	1.973005	-0.624684	3.088358
H	0.477137	-0.763958	2.172666
H	0.857094	0.744282	2.981007
H	5.180707	-0.601956	1.087492
H	4.069552	-0.942861	2.404839
H	2.989825	-2.771485	1.051350
H	4.542773	-3.948461	-0.393708
H	5.715123	-2.525505	-0.335534

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	1.429303
O1	C10	1.329656
O2	C10	1.209864
O3	C18	1.212163
C4	C8	1.509548
C4	C5	1.500831
C4	C6	1.518927
C4	C7	1.509719
C5	C6	1.516427
C5	C9	1.475893
C5	H23	1.084089
C6	H24	1.084968
C6	C10	1.475633
C7	H26	1.092003
C7	H27	1.092435
C7	H25	1.088274
C8	H28	1.091883
C8	H30	1.089399
C8	H29	1.092218
C9	H31	1.086090
C9	C11	1.336705
C11	C13	1.498145
C11	C14	1.505270
C12	C16	1.505683
C12	H32	1.094171
C12	C15	1.523836
C13	H33	1.090232
C13	H34	1.093418
C13	H35	1.093800
C14	H36	1.090466
C14	H38	1.093472
C14	H37	1.090168
C15	H39	1.090190
C15	H40	1.093025
C15	C18	1.512161
C16	C19	1.482784
C16	C17	1.341527
C17	C18	1.468878
C17	C20	1.494145
C19	H43	1.091690
C19	H41	1.088715
C19	H42	1.092825
C20	H45	1.092971
C20	H44	1.092234
C20	C21	1.501058
C21	H46	1.086521
C21	C22	1.326671
C22	H47	1.082606
C22	H48	1.083818

Solvation input


CPCM Dielectric	-0.03205198Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42765295	Eh
Nuclear Repulsion	1819.62484788	Eh
Electronic Energy	-2785.05250083	Eh
One Electron Energy	-4924.99875959	Eh
Two Electron Energy	2139.94625876	Eh
Potential Energy	-1926.42147109	Eh
Kinetic Energy	960.99381814	Eh
Virial Ratio	2.00461380
Dispersion correction	-0.023305965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.26184	16.47410	-1.78774
y	-15.53695	14.23156	-1.30538
z	4.61963	-2.93673	1.68290
μ [Debye]			7.06792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42765295	Eh
Final Single Point Energy	-965.45095891
CPCM Dielectric	-0.03205198	Eh
Nuclear Repulsion	1819.62484788	Eh
Dispersion correction	-0.023305965	Eh

Report data

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