Allethrin_CONF222_octanol

Title:	Allethrin_CONF222_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453334
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_CONF222_octanol
O	0.327243	-0.477035	0.566235
O	-0.961388	0.398460	2.166351
O	3.549202	2.757328	-0.089109
C	-3.075793	-1.639163	0.945256
C	-3.353767	-0.242011	0.511837
C	-1.954340	-0.800818	0.345795
C	-3.088684	-1.958574	2.419636
C	-3.542677	-2.783525	0.078747
C	-4.166717	0.089536	-0.687104
C	-0.854005	-0.233445	1.141652
C	-3.891269	1.086474	-1.531411
C	1.485272	0.116645	1.157807
C	-4.762856	1.378454	-2.713716
C	-2.692772	1.975149	-1.384391
C	1.629318	1.601466	0.841030
C	2.694984	-0.534214	0.542204
C	3.559206	0.370363	0.056957
C	3.001790	1.719728	0.217534
C	2.845900	-2.008567	0.558788
C	4.889136	0.123654	-0.569714
C	4.847888	-0.281434	-2.014900
C	3.765852	-0.527641	-2.742570
H	-3.438886	0.466016	1.333873
H	-1.669592	-1.083470	-0.661422
H	-4.091842	-2.269958	2.717812
H	-2.408384	-2.779795	2.653241
H	-2.816087	-1.108805	3.042034
H	-3.484744	-2.552237	-0.985056
H	-2.933389	-3.671883	0.256126
H	-4.578164	-3.045145	0.306586
H	-5.055758	-0.511046	-0.860184
H	1.481818	-0.068345	2.236131
H	-4.188826	1.335756	-3.643310
H	-5.594127	0.678496	-2.798141
H	-5.177027	2.388441	-2.654555
H	-2.957495	3.017596	-1.574882
H	-2.238108	1.925421	-0.396443
H	-1.923448	1.712889	-2.116773
H	1.542758	2.243133	1.717987
H	0.878991	1.932880	0.118554
H	2.756928	-2.393134	1.577675
H	3.802094	-2.329939	0.150708
H	2.055768	-2.485639	-0.024789
H	5.505083	1.023069	-0.478478
H	5.429439	-0.648927	-0.013839
H	5.825145	-0.384863	-2.477356
H	3.854546	-0.822455	-3.780639
H	2.760354	-0.442251	-2.347858

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	1.429491
O1	C10	1.336334
O2	C10	1.208653
O3	C18	1.212561
C4	C5	1.489012
C4	C6	1.523100
C4	C7	1.508637
C4	C8	1.509431
C5	H23	1.088251
C5	C9	1.486025
C5	C6	1.515992
C6	H24	1.084186
C6	C10	1.471746
C7	H25	1.091877
C7	H27	1.088024
C7	H26	1.091688
C8	H28	1.090196
C8	H30	1.092057
C8	H29	1.091730
C9	C11	1.335145
C9	H31	1.086761
C11	C14	1.499251
C11	C13	1.497585
C12	C15	1.525054
C12	H32	1.094082
C12	C16	1.505320
C13	H33	1.093379
C13	H35	1.093211
C13	H34	1.089991
C14	H36	1.092273
C14	H37	1.088684
C14	H38	1.094086
C15	C18	1.512089
C15	H39	1.090084
C15	H40	1.093068
C16	C19	1.482150
C16	C17	1.341866
C17	C18	1.468769
C17	C20	1.490737
C19	H41	1.092675
C19	H42	1.088171
C19	H43	1.092002
C20	C21	1.501453
C20	H44	1.093920
C20	H45	1.094443
C21	C22	1.326998
C21	H46	1.086091
C22	H47	1.082760
C22	H48	1.083566

Solvation input


CPCM Dielectric	-0.02875617Eh
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	-965.42901125	Eh
Nuclear Repulsion	1817.07177999	Eh
Electronic Energy	-2782.50079124	Eh
One Electron Energy	-4920.30701044	Eh
Two Electron Energy	2137.80621920	Eh
Potential Energy	-1926.42048998	Eh
Kinetic Energy	960.99147873	Eh
Virial Ratio	2.00461766
Dispersion correction	-0.023495007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.41594	14.85179	-0.56415
y	-9.41006	7.14443	-2.26563
z	-8.09115	7.74892	-0.34222
μ [Debye]			5.99803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42901125	Eh
Final Single Point Energy	-965.45250625
CPCM Dielectric	-0.02875617	Eh
Nuclear Repulsion	1817.07177999	Eh
Dispersion correction	-0.023495007	Eh

Report data

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