Kinoprene_CONF275_octanol

Title:	Kinoprene_CONF275_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350208
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF275_octanol
O	3.676493	-2.756319	-0.123161
O	3.439908	-0.843190	1.002410
C	-3.902610	-0.478708	-0.953318
C	-3.968852	0.941608	-0.371603
C	-2.713804	1.782172	-0.594544
C	-2.779993	3.134314	0.105045
C	-1.611061	4.074218	-0.198677
C	-3.336836	-1.516279	0.036636
C	-5.279563	-0.941885	-1.415359
C	-1.836888	5.433364	0.454322
C	-0.271528	3.493829	0.243117
C	-2.004742	-1.166508	0.606857
C	-0.857478	-1.747359	0.238122
C	0.469563	-1.371906	0.715925
C	0.558299	-0.298984	1.753644
C	1.518945	-2.023696	0.168096
C	2.936370	-1.776450	0.421423
C	5.090321	-2.640693	-0.010027
C	5.627193	-1.586489	-0.861862
C	6.088194	-0.745844	-1.584725
H	-3.240313	-0.463507	-1.827237
H	-4.813072	1.472725	-0.823668
H	-4.199885	0.887156	0.699137
H	-1.829270	1.235660	-0.259581
H	-2.579581	1.934214	-1.671453
H	-2.838881	2.978138	1.189458
H	-3.713790	3.634143	-0.177145
H	-1.574534	4.223799	-1.284808
H	-3.277805	-2.483887	-0.468720
H	-4.054541	-1.627728	0.857308
H	-5.251945	-1.958976	-1.811840
H	-5.996736	-0.929780	-0.590493
H	-5.671323	-0.293144	-2.200809
H	-1.032364	6.131529	0.214436
H	-1.879154	5.345611	1.543264
H	-2.773757	5.887894	0.125091
H	-0.027480	2.566760	-0.277697
H	0.544337	4.193194	0.048876
H	-0.271384	3.282365	1.316074
H	-1.994356	-0.376096	1.350705
H	-0.891084	-2.539099	-0.505656
H	-0.135930	-0.503457	2.569690
H	0.267884	0.664224	1.326636
H	1.550213	-0.189521	2.175502
H	1.310904	-2.810100	-0.548471
H	5.485660	-3.605816	-0.327186
H	5.395335	-2.484879	1.027505
H	6.491218	0.018352	-2.211231

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	C18	1.423052
O1	C17	1.343316
O2	C17	1.209161
C3	C4	1.536254
C3	H21	1.096632
C3	C9	1.524472
C3	C8	1.541643
C4	C5	1.526891
C4	H22	1.095060
C4	H23	1.096734
C5	H25	1.095840
C5	H24	1.092372
C5	C6	1.523842
C6	H27	1.096101
C6	H26	1.097183
C6	C7	1.530382
C7	H28	1.096991
C7	C10	1.524691
C7	C11	1.525248
C8	H29	1.093222
C8	C12	1.490626
C8	H30	1.095912
C9	H31	1.091986
C9	H32	1.093109
C9	H33	1.091454
C10	H36	1.092115
C10	H35	1.093289
C10	H34	1.091897
C11	H39	1.093597
C11	H38	1.092006
C11	H37	1.090992
C12	H40	1.085435
C12	C13	1.337747
C13	C14	1.459554
C13	H41	1.086824
C14	C16	1.351351
C14	C15	1.495291
C15	H43	1.092907
C15	H44	1.083439
C15	H42	1.090731
C16	C17	1.460958
C16	H45	1.084057
C18	H47	1.092604
C18	C19	1.457807
C18	H46	1.090112
C19	C20	1.200723
C20	H48	1.067208

Solvation input


CPCM Dielectric	-0.02239162Eh
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	-853.24418477	Eh
Nuclear Repulsion	1486.69495083	Eh
Electronic Energy	-2339.93913560	Eh
One Electron Energy	-4107.85854245	Eh
Two Electron Energy	1767.91940685	Eh
Potential Energy	-1702.38753601	Eh
Kinetic Energy	849.14335124	Eh
Virial Ratio	2.00482938
Dispersion correction	-0.020350195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.72250	33.46086	-1.26164
y	22.86943	-23.29101	-0.42158
z	-0.35722	0.08612	-0.27110
μ [Debye]			3.45064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24418477	Eh
Final Single Point Energy	-853.26453497
CPCM Dielectric	-0.02239162	Eh
Nuclear Repulsion	1486.69495083	Eh
Dispersion correction	-0.020350195	Eh

Report data

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