Kinoprene_CONF720_octanol

Title:	Kinoprene_CONF720_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350098
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_CONF720_octanol
O	4.055816	-2.654586	-0.270093
O	4.187053	-0.726803	0.851436
C	-3.485313	-0.438595	-0.210393
C	-3.644087	1.083857	-0.206556
C	-4.120024	1.664875	-1.534046
C	-4.371259	3.170984	-1.495963
C	-3.188283	4.041542	-1.064182
C	-2.711999	-0.934957	1.025559
C	-4.830753	-1.152185	-0.281131
C	-1.951636	3.803256	-1.922470
C	-3.585146	5.513358	-1.093749
C	-1.295827	-0.464916	1.073384
C	-0.252054	-1.243168	0.766336
C	1.148672	-0.830454	0.781116
C	1.454016	0.579657	1.172571
C	2.057937	-1.761649	0.418781
C	3.512023	-1.611883	0.379767
C	5.474539	-2.698477	-0.369778
C	6.089262	-3.125798	0.880584
C	6.600403	-3.510630	1.896681
H	-2.900591	-0.720210	-1.094756
H	-4.339986	1.367250	0.592835
H	-2.687382	1.546107	0.051209
H	-3.387572	1.426257	-2.311874
H	-5.048871	1.178208	-1.844082
H	-5.213180	3.369417	-0.823366
H	-4.699977	3.496257	-2.489913
H	-2.932994	3.790641	-0.028303
H	-2.730241	-2.028003	1.035967
H	-3.238578	-0.599792	1.926092
H	-4.702816	-2.236138	-0.306985
H	-5.447259	-0.914244	0.589552
H	-5.397600	-0.876174	-1.171049
H	-1.585619	2.777952	-1.845855
H	-1.132081	4.459246	-1.621803
H	-2.159286	4.000180	-2.977771
H	-2.780002	6.153253	-0.726913
H	-3.825210	5.838207	-2.109537
H	-4.462919	5.704569	-0.472581
H	-1.130567	0.569190	1.358167
H	-0.440821	-2.276620	0.487688
H	0.897702	1.272362	0.538532
H	2.505925	0.827821	1.100779
H	1.132144	0.766017	2.199063
H	1.692277	-2.736494	0.116595
H	5.884149	-1.738363	-0.690742
H	5.689328	-3.425389	-1.153246
H	7.055452	-3.837529	2.804996

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	C17	1.343599
O1	C18	1.422898
O2	C17	1.208927
C3	C4	1.530714
C3	H21	1.096952
C3	C9	1.524606
C3	C8	1.540119
C4	H22	1.097093
C4	H23	1.093345
C4	C5	1.525230
C5	H24	1.094733
C5	C6	1.527394
C5	H25	1.093492
C6	C7	1.530927
C6	H27	1.096264
C6	H26	1.095716
C7	H28	1.095979
C7	C11	1.524669
C7	C10	1.524052
C8	H30	1.095710
C8	H29	1.093248
C8	C12	1.492906
C9	H31	1.091783
C9	H33	1.090620
C9	H32	1.093062
C10	H36	1.093416
C10	H35	1.091968
C10	H34	1.091369
C11	H38	1.093153
C11	H39	1.092198
C11	H37	1.091921
C12	C13	1.337691
C12	H40	1.085259
C13	C14	1.460337
C13	H41	1.086877
C14	C15	1.494953
C14	C16	1.350990
C15	H44	1.091796
C15	H43	1.083168
C15	H42	1.091481
C16	C17	1.462299
C16	H45	1.084134
C18	H46	1.092070
C18	H47	1.090118
C18	C19	1.457358
C19	C20	1.200756
C20	H48	1.067225

Solvation input


CPCM Dielectric	-0.02216047Eh
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	-853.24565935	Eh
Nuclear Repulsion	1445.96527590	Eh
Electronic Energy	-2299.21093525	Eh
One Electron Energy	-4026.22390376	Eh
Two Electron Energy	1727.01296851	Eh
Potential Energy	-1702.39017593	Eh
Kinetic Energy	849.14451657	Eh
Virial Ratio	2.00482973
Dispersion correction	-0.019131306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.54011	41.23498	-1.30512
y	25.58571	-25.77836	-0.19265
z	-8.59241	8.20815	-0.38426
μ [Debye]			3.49265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24565935	Eh
Final Single Point Energy	-853.26479066
CPCM Dielectric	-0.02216047	Eh
Nuclear Repulsion	1445.9652759	Eh
Dispersion correction	-0.019131306	Eh

Report data

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