Empenthrin-EZ_CONF429_octanol

Title:	Empenthrin-EZ_CONF429_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459179
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF429_octanol
O	-0.685827	-0.486791	0.536887
O	-0.747391	1.388100	1.753210
C	2.164449	-0.766585	1.650935
C	2.191533	-0.306225	0.222993
C	1.357006	0.452845	1.238120
C	1.490621	-2.078650	1.973912
C	3.346849	-0.489085	2.548675
C	3.367960	0.361921	-0.368413
C	-0.116340	0.511318	1.211670
C	3.955642	0.066294	-1.532421
C	3.513962	-1.019373	-2.465405
C	5.157887	0.834829	-1.994460
C	-2.120235	-0.511636	0.440414
C	-2.594682	0.374072	-0.689391
C	-2.479656	-1.910633	0.224571
C	-2.067091	0.034118	-2.048725
C	-3.430872	1.371066	-0.396115
C	-4.058595	2.351195	-1.331783
C	-2.807479	-3.049859	0.034577
C	-5.574777	2.179816	-1.387301
H	1.621387	-0.934773	-0.451962
H	1.775916	1.394315	1.577086
H	2.242107	-2.870259	2.008548
H	1.008154	-2.045644	2.953123
H	0.745874	-2.378013	1.240253
H	3.789063	0.492613	2.384218
H	3.046288	-0.538735	3.597231
H	4.128589	-1.236033	2.394485
H	3.792121	1.174942	0.213891
H	2.625310	-1.552571	-2.133257
H	3.305807	-0.613166	-3.458677
H	4.309979	-1.757428	-2.596609
H	6.017875	0.173562	-2.131720
H	4.976020	1.307947	-2.963316
H	5.445379	1.614745	-1.289119
H	-2.563088	-0.182710	1.384912
H	-2.448572	0.698920	-2.820285
H	-0.976909	0.090610	-2.081093
H	-2.338062	-0.985112	-2.334377
H	-3.723523	1.491537	0.644478
H	-3.642895	2.274553	-2.336798
H	-3.829985	3.361527	-0.979245
H	-3.095390	-4.067105	-0.113001
H	-6.029841	2.936439	-2.027671
H	-5.846896	1.200199	-1.782598
H	-6.022939	2.274008	-0.396569

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	C9	1.332617
O1	C13	1.437863
O2	C9	1.208403
C3	C4	1.500561
C3	C6	1.509925
C3	C7	1.510302
C3	C5	1.519668
C4	C8	1.476537
C4	C5	1.517599
C4	H21	1.084299
C5	H22	1.084781
C5	C9	1.474743
C6	H24	1.092116
C6	H23	1.092051
C6	H25	1.087438
C7	H27	1.091912
C7	H28	1.092165
C7	H26	1.089188
C8	H29	1.086275
C8	C10	1.337042
C10	C12	1.499840
C10	C11	1.498070
C11	H31	1.093125
C11	H32	1.093427
C11	H30	1.088267
C12	H35	1.090150
C12	H33	1.093478
C12	H34	1.093434
C13	H36	1.093795
C13	C15	1.460467
C13	C14	1.511965
C14	C16	1.497234
C14	C17	1.333875
C15	C19	1.200584
C16	H39	1.092635
C16	H38	1.092124
C16	H37	1.087563
C17	C18	1.493373
C17	H40	1.087654
C18	H42	1.094220
C18	C20	1.526847
C18	H41	1.090292
C19	H43	1.067456
C20	H44	1.090704
C20	H45	1.090852
C20	H46	1.091454

Solvation input


CPCM Dielectric	-0.02230038Eh
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	-852.01060265	Eh
Nuclear Repulsion	1549.46326987	Eh
Electronic Energy	-2401.47387252	Eh
One Electron Energy	-4232.31016959	Eh
Two Electron Energy	1830.83629707	Eh
Potential Energy	-1699.98292915	Eh
Kinetic Energy	847.97232650	Eh
Virial Ratio	2.00476227
Dispersion correction	-0.020414456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.68623	-7.21425	0.47198
y	1.55819	-2.33181	-0.77362
z	-10.13053	9.24381	-0.88672
μ [Debye]			3.22270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01060265	Eh
Final Single Point Energy	-852.03101711
CPCM Dielectric	-0.02230038	Eh
Nuclear Repulsion	1549.46326987	Eh
Dispersion correction	-0.020414456	Eh

Report data

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