Allethrin_CONF247_octanol

Title:	Allethrin_CONF247_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453339
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_CONF247_octanol
O	0.092736	0.011676	0.889280
O	-0.168805	-1.939635	1.952578
O	4.081187	2.376514	0.462483
C	-2.916237	0.391816	1.451374
C	-2.683980	-0.010141	0.025202
C	-2.090284	-0.845113	1.139817
C	-2.272289	1.655626	1.966303
C	-4.267490	0.129614	2.071694
C	-3.746169	-0.609653	-0.817020
C	-0.641613	-0.987544	1.376455
C	-4.325196	-0.033068	-1.874066
C	1.513006	-0.018621	1.044078
C	-5.371449	-0.754505	-2.668525
C	-4.005722	1.347024	-2.359508
C	2.058216	1.368081	1.349392
C	2.182617	-0.423192	-0.245481
C	3.173694	0.422148	-0.571552
C	3.233708	1.510489	0.411254
C	1.778648	-1.659121	-0.956072
C	4.154721	0.296168	-1.695929
C	5.233723	-0.689749	-1.358780
C	5.500603	-1.784623	-2.059713
H	-1.973777	0.619654	-0.500457
H	-2.605903	-1.777450	1.345559
H	-2.977757	2.484343	1.876133
H	-2.012011	1.564401	3.023059
H	-1.374764	1.939224	1.421459
H	-4.705641	-0.813931	1.747675
H	-4.192503	0.102098	3.160575
H	-4.967412	0.925901	1.809208
H	-4.070485	-1.609968	-0.543519
H	1.784036	-0.727251	1.829971
H	-5.563180	-1.756374	-2.284045
H	-6.316984	-0.205612	-2.666585
H	-5.072851	-0.849128	-3.716182
H	-3.254191	1.858244	-1.760530
H	-3.652150	1.324659	-3.393819
H	-4.905017	1.968743	-2.357123
H	2.351945	1.504223	2.390176
H	1.325366	2.142553	1.107789
H	0.719711	-1.630006	-1.223017
H	1.916771	-2.531993	-0.313530
H	2.350003	-1.816466	-1.868324
H	3.648289	-0.004255	-2.615392
H	4.602365	1.275503	-1.887483
H	5.816067	-0.471609	-0.467913
H	6.290837	-2.463659	-1.765133
H	4.948181	-2.040745	-2.956862

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	1.332309
O1	C12	1.429002
O2	C10	1.209108
O3	C18	1.212784
C4	C8	1.509779
C4	C7	1.508985
C4	C5	1.499826
C4	C6	1.519625
C5	C6	1.513942
C5	C9	1.482227
C5	H23	1.085056
C6	C10	1.474765
C6	H24	1.085101
C7	H27	1.087582
C7	H26	1.092154
C7	H25	1.092057
C8	H30	1.092183
C8	H29	1.091807
C8	H28	1.089606
C9	H31	1.086561
C9	C11	1.336065
C11	C13	1.498760
C11	C14	1.497455
C12	C16	1.508317
C12	C15	1.520991
C12	H32	1.092356
C13	H35	1.093480
C13	H34	1.093309
C13	H33	1.090104
C14	H37	1.093304
C14	H38	1.093285
C14	H36	1.088540
C15	H39	1.089974
C15	H40	1.093274
C15	C18	1.510683
C16	C17	1.342816
C16	C19	1.481773
C17	C18	1.467650
C17	C20	1.497501
C19	H41	1.092454
C19	H42	1.092632
C19	H43	1.087845
C20	H44	1.091851
C20	H45	1.093698
C20	C21	1.499982
C21	C22	1.327133
C21	H46	1.086441
C22	H47	1.082745
C22	H48	1.084272

Solvation input


CPCM Dielectric	-0.02923339Eh
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	-965.42660450	Eh
Nuclear Repulsion	1800.76205336	Eh
Electronic Energy	-2766.18865786	Eh
One Electron Energy	-4887.21159811	Eh
Two Electron Energy	2121.02294025	Eh
Potential Energy	-1926.41901110	Eh
Kinetic Energy	960.99240660	Eh
Virial Ratio	2.00461419
Dispersion correction	-0.023058974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.48453	18.59060	-1.89393
y	-0.74656	0.48261	-0.26395
z	-9.65137	8.74645	-0.90492
μ [Debye]			5.37729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4266045	Eh
Final Single Point Energy	-965.44966347
CPCM Dielectric	-0.02923339	Eh
Nuclear Repulsion	1800.76205336	Eh
Dispersion correction	-0.023058974	Eh

Report data

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