Kinoprene_CONF323_octanol

Title:	Kinoprene_CONF323_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350188
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_CONF323_octanol
O	3.385611	-1.537609	-0.799768
O	2.798349	-1.271007	1.336490
C	-4.434769	-0.198669	-0.514369
C	-3.593428	0.982080	-1.022221
C	-2.546560	1.550638	-0.064635
C	-1.615489	2.536475	-0.762363
C	-0.506084	3.112595	0.121423
C	-3.724535	-1.558728	-0.680786
C	-4.958964	0.012933	0.901544
C	0.512357	2.051354	0.529037
C	0.192321	4.268879	-0.586361
C	-2.475235	-1.708809	0.115519
C	-1.251866	-1.807277	-0.416550
C	-0.010668	-1.794359	0.349592
C	-0.110331	-1.870504	1.839786
C	1.136713	-1.668840	-0.353211
C	2.479124	-1.481541	0.189665
C	4.744473	-1.300772	-0.451291
C	4.997200	0.105723	-0.164185
C	5.214805	1.267617	0.045083
H	-5.308847	-0.261869	-1.171178
H	-3.100618	0.678816	-1.953030
H	-4.273156	1.793354	-1.303476
H	-3.042527	2.057985	0.768868
H	-1.961463	0.743539	0.377359
H	-2.215364	3.360507	-1.165670
H	-1.154988	2.048388	-1.630388
H	-0.970092	3.508314	1.033396
H	-3.507041	-1.715119	-1.740533
H	-4.429807	-2.343115	-0.383725
H	-5.526905	0.942716	0.974244
H	-5.627242	-0.798836	1.196301
H	-4.161215	0.062853	1.644352
H	1.303225	2.479825	1.148183
H	0.989352	1.608780	-0.349670
H	0.062334	1.240676	1.104053
H	-0.508916	5.067212	-0.838040
H	0.975911	4.705428	0.036229
H	0.660428	3.937466	-1.517026
H	-2.590032	-1.695591	1.195139
H	-1.150001	-1.805605	-1.498370
H	-0.772693	-2.686717	2.130812
H	-0.546694	-0.952327	2.240237
H	0.845860	-2.022946	2.325602
H	1.072821	-1.659691	-1.435259
H	5.325095	-1.610067	-1.320702
H	5.055975	-1.923845	0.390354
H	5.408084	2.300195	0.231476

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	1.343071
O1	C18	1.422685
O2	C17	1.208899
C3	H21	1.095173
C3	C8	1.543336
C3	C9	1.524587
C3	C4	1.536208
C4	H22	1.096009
C4	H23	1.095126
C4	C5	1.528451
C5	C6	1.524989
C5	H25	1.090461
C5	H24	1.094583
C6	H26	1.096146
C6	H27	1.097159
C6	C7	1.530938
C7	C10	1.526304
C7	C11	1.525031
C7	H28	1.097083
C8	H30	1.095863
C8	H29	1.093081
C8	C12	1.489086
C9	H33	1.091173
C9	H32	1.091992
C9	H31	1.091943
C10	H34	1.091971
C10	H36	1.091038
C10	H35	1.093399
C11	H39	1.093205
C11	H37	1.091976
C11	H38	1.091882
C12	H40	1.085787
C12	C13	1.337694
C13	H41	1.086607
C13	C14	1.458668
C14	C15	1.495463
C14	C16	1.351359
C15	H43	1.092622
C15	H44	1.083308
C15	H42	1.090698
C16	C17	1.460090
C16	H45	1.083971
C18	C19	1.457576
C18	H46	1.090257
C18	H47	1.092529
C19	C20	1.200476
C20	H48	1.066919

Solvation input


CPCM Dielectric	-0.02257788Eh
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	-853.24210824	Eh
Nuclear Repulsion	1561.18655207	Eh
Electronic Energy	-2414.42866031	Eh
One Electron Energy	-4257.18116465	Eh
Two Electron Energy	1842.75250434	Eh
Potential Energy	-1702.39897990	Eh
Kinetic Energy	849.15687166	Eh
Virial Ratio	2.00481093
Dispersion correction	-0.023330065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.07221	25.83515	-1.23706
y	15.74763	-15.93077	-0.18314
z	0.65954	-1.26711	-0.60757
μ [Debye]			3.53391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24210824	Eh
Final Single Point Energy	-853.26543831
CPCM Dielectric	-0.02257788	Eh
Nuclear Repulsion	1561.18655207	Eh
Dispersion correction	-0.023330065	Eh

Report data

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