Allethrin_RS_CONF189_octanol

Title:	Allethrin_RS_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453721
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_RS_CONF189_octanol
O	0.241660	0.666965	0.544144
O	0.839795	2.364816	1.853721
O	-4.028239	2.023653	-0.622635
C	2.856190	1.193621	-0.972802
C	3.128096	0.092647	-0.004198
C	2.495025	1.396899	0.489550
C	1.793695	1.055639	-2.035459
C	4.039586	2.007176	-1.443190
C	2.427571	-1.212293	-0.039479
C	1.130707	1.529682	1.026315
C	2.569406	-2.174950	0.876380
C	-1.104241	0.779919	1.016909
C	3.396554	-2.022583	2.116857
C	1.909051	-3.509670	0.712254
C	-1.859433	1.985185	0.467437
C	-1.861721	-0.419669	0.513946
C	-3.005109	-0.069139	-0.095211
C	-3.103992	1.393701	-0.153571
C	-1.345525	-1.789895	0.742783
C	-4.040967	-0.969576	-0.689465
C	-3.651611	-1.405169	-2.070808
C	-3.498454	-2.668731	-2.446596
H	4.163788	0.023566	0.315775
H	3.173713	2.047374	1.029232
H	1.390200	2.035370	-2.300058
H	2.237522	0.631863	-2.938815
H	0.956005	0.421912	-1.758743
H	4.807768	2.095438	-0.673701
H	4.500305	1.543437	-2.318121
H	3.734085	3.016794	-1.725626
H	1.801810	-1.418534	-0.902107
H	-1.101193	0.772310	2.111098
H	4.323848	-2.597560	2.042066
H	2.862726	-2.414076	2.985843
H	3.663476	-0.989442	2.333171
H	1.359491	-3.587841	-0.225929
H	1.213457	-3.711644	1.531328
H	2.648004	-4.315745	0.733596
H	-1.287722	2.507139	-0.304351
H	-2.118472	2.718670	1.231183
H	-2.116806	-2.546209	0.607401
H	-0.540130	-2.014827	0.040575
H	-0.930894	-1.890629	1.747247
H	-4.993378	-0.433394	-0.731721
H	-4.197218	-1.843486	-0.053919
H	-3.483397	-0.609429	-2.790768
H	-3.213885	-2.924831	-3.459370
H	-3.657476	-3.494183	-1.762056

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	1.329351
O1	C12	1.430984
O2	C10	1.211065
O3	C18	1.212886
C4	C8	1.511146
C4	C5	1.491399
C4	C6	1.519946
C4	C7	1.509031
C5	H23	1.086192
C5	C6	1.531548
C5	C9	1.481502
C6	C10	1.472111
C6	H24	1.083970
C7	H26	1.092072
C7	H25	1.092105
C7	H27	1.086235
C8	H28	1.090874
C8	H30	1.091984
C8	H29	1.092163
C9	C11	1.336272
C9	H31	1.085467
C11	C13	1.498724
C11	C14	1.498160
C12	C16	1.505244
C12	C15	1.524762
C12	H32	1.094220
C13	H35	1.088770
C13	H33	1.093648
C13	H34	1.092417
C14	H38	1.093739
C14	H36	1.090098
C14	H37	1.093401
C15	H40	1.090142
C15	H39	1.093136
C15	C18	1.511434
C16	C17	1.342118
C16	C19	1.482007
C17	C18	1.467339
C17	C20	1.495636
C19	H43	1.091336
C19	H42	1.091949
C19	H41	1.088675
C20	H45	1.091811
C20	C21	1.499816
C20	H44	1.093784
C21	C22	1.327126
C21	H46	1.086205
C22	H47	1.082718
C22	H48	1.084091

Solvation input


CPCM Dielectric	-0.03035115Eh
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	-965.42421760	Eh
Nuclear Repulsion	1873.54184021	Eh
Electronic Energy	-2838.96605781	Eh
One Electron Energy	-5032.91461929	Eh
Two Electron Energy	2193.94856147	Eh
Potential Energy	-1926.42208817	Eh
Kinetic Energy	960.99787056	Eh
Virial Ratio	2.00460599
Dispersion correction	-0.025686234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.57667	-12.83393	1.74274
y	-16.34071	14.11602	-2.22469
z	-4.82545	4.86088	0.03544
μ [Debye]			7.18374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4242176	Eh
Final Single Point Energy	-965.44990384
CPCM Dielectric	-0.03035115	Eh
Nuclear Repulsion	1873.54184021	Eh
Dispersion correction	-0.025686234	Eh

Report data

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