Allethrin_CONF270_octanol

Title:	Allethrin_CONF270_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453344
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_CONF270_octanol
O	0.109714	0.885211	0.563872
O	-0.617877	2.956494	0.953321
O	4.248882	1.478476	-1.275643
C	-2.455672	0.936146	-1.267721
C	-2.511343	-0.079869	-0.161117
C	-2.166831	1.355064	0.163471
C	-1.335105	0.832341	-2.273297
C	-3.738424	1.460622	-1.864844
C	-3.786753	-0.644750	0.329991
C	-0.833459	1.820929	0.597624
C	-4.105321	-1.942280	0.376148
C	1.440460	1.263213	0.931337
C	-5.428953	-2.392038	0.916989
C	-3.208361	-3.052655	-0.081996
C	2.175902	2.046797	-0.149987
C	2.221343	-0.012778	1.095886
C	3.322488	-0.030476	0.329836
C	3.380223	1.194182	-0.478923
C	1.750891	-1.062178	2.031371
C	4.337896	-1.123086	0.218498
C	3.855804	-2.201072	-0.706278
C	3.630374	-3.458160	-0.345048
H	-1.669658	-0.763505	-0.154006
H	-2.957392	1.945735	0.615431
H	-0.453170	0.325343	-1.884694
H	-1.674583	0.263901	-3.141893
H	-1.030840	1.819162	-2.630322
H	-3.566949	2.421991	-2.353416
H	-4.120983	0.770739	-2.620360
H	-4.523029	1.606505	-1.123172
H	-4.523273	0.070826	0.684786
H	1.411832	1.804915	1.881136
H	-6.003212	-2.928089	0.156471
H	-5.297018	-3.088722	1.749510
H	-6.036575	-1.559133	1.271162
H	-2.321310	-2.709954	-0.610056
H	-2.879015	-3.659521	0.764752
H	-3.746575	-3.726997	-0.751628
H	2.491853	3.035055	0.186567
H	1.570220	2.191319	-1.047390
H	0.905192	-1.605984	1.604054
H	1.402454	-0.622082	2.967019
H	2.527445	-1.789488	2.259496
H	5.274469	-0.704458	-0.160261
H	4.552740	-1.545245	1.202358
H	3.671421	-1.899396	-1.733398
H	3.276425	-4.194177	-1.055851
H	3.805449	-3.803825	0.667543

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	1.431363
O1	C10	1.329016
O2	C10	1.209340
O3	C18	1.212499
C4	C8	1.509001
C4	C6	1.518958
C4	C7	1.509182
C4	C5	1.503316
C5	C9	1.478833
C5	H23	1.084363
C5	C6	1.510986
C6	C10	1.477633
C6	H24	1.085425
C7	H26	1.092167
C7	H27	1.092639
C7	H25	1.088976
C8	H30	1.089479
C8	H28	1.091942
C8	H29	1.092289
C9	H31	1.086458
C9	C11	1.336862
C11	C13	1.498931
C11	C14	1.499122
C12	C16	1.504994
C12	H32	1.093791
C12	C15	1.524513
C13	H34	1.093557
C13	H35	1.090126
C13	H33	1.093395
C14	H38	1.092162
C14	H36	1.087727
C14	H37	1.092583
C15	H39	1.090755
C15	C18	1.511800
C15	H40	1.092277
C16	C17	1.341516
C16	C19	1.482463
C17	C18	1.468745
C17	C20	1.495743
C19	H42	1.091114
C19	H43	1.088144
C19	H41	1.092489
C20	H45	1.091951
C20	H44	1.093562
C20	C21	1.499892
C21	H46	1.086269
C21	C22	1.327244
C22	H47	1.082701
C22	H48	1.084194

Solvation input


CPCM Dielectric	-0.03052154Eh
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	-965.42826369	Eh
Nuclear Repulsion	1821.44561397	Eh
Electronic Energy	-2786.87387766	Eh
One Electron Energy	-4928.64119723	Eh
Two Electron Energy	2141.76731957	Eh
Potential Energy	-1926.42455195	Eh
Kinetic Energy	960.99628826	Eh
Virial Ratio	2.00461185
Dispersion correction	-0.023359301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.48847	17.07297	-1.41550
y	-17.57580	15.65808	-1.91773
z	-2.77023	3.64252	0.87229
μ [Debye]			6.45146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42826369	Eh
Final Single Point Energy	-965.45162299
CPCM Dielectric	-0.03052154	Eh
Nuclear Repulsion	1821.44561397	Eh
Dispersion correction	-0.023359301	Eh

Report data

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