Kinoprene_CONF189_octanol

Title:	Kinoprene_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350242
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_CONF189_octanol
O	3.740081	-1.609257	1.320558
O	3.309804	-2.440535	-0.706459
C	-4.135551	-0.367052	-0.438203
C	-3.318753	0.750373	-1.095425
C	-2.824312	1.849222	-0.161101
C	-1.986745	2.891421	-0.894579
C	-1.407929	3.994595	-0.006208
C	-3.335870	-1.151156	0.615197
C	-5.438275	0.142959	0.167173
C	-0.426770	4.854378	-0.795256
C	-2.495093	4.866974	0.612725
C	-2.069007	-1.721174	0.077914
C	-0.854924	-1.472442	0.581274
C	0.403164	-1.991283	0.052004
C	0.335075	-2.905999	-1.128694
C	1.533506	-1.606673	0.684883
C	2.907899	-1.948146	0.321758
C	5.130075	-1.837148	1.118928
C	5.715893	-0.867654	0.202165
C	6.215351	-0.055953	-0.528419
H	-4.397642	-1.073565	-1.234697
H	-2.457740	0.307377	-1.607735
H	-3.929650	1.202744	-1.884036
H	-3.677529	2.330731	0.324126
H	-2.220538	1.415799	0.643485
H	-2.586782	3.351693	-1.689329
H	-1.160509	2.379240	-1.400627
H	-0.852032	3.513797	0.808295
H	-3.966460	-1.974308	0.970921
H	-3.128817	-0.523467	1.486222
H	-6.061817	-0.683515	0.514142
H	-5.263010	0.796232	1.024263
H	-6.020817	0.707570	-0.563670
H	0.383687	4.255320	-1.215817
H	0.027224	5.623279	-0.166616
H	-0.924580	5.362737	-1.625336
H	-3.171085	4.299776	1.254188
H	-2.062412	5.660083	1.226106
H	-3.100261	5.345957	-0.161894
H	-2.174738	-2.367022	-0.789797
H	-0.775023	-0.817338	1.444757
H	1.296770	-3.318493	-1.408863
H	-0.070323	-2.378320	-1.994672
H	-0.342602	-3.735576	-0.920728
H	1.434559	-0.975078	1.560545
H	5.321215	-2.854682	0.770688
H	5.586231	-1.735856	2.103953
H	6.653287	0.663831	-1.183064

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	1.422910
O1	C17	1.343493
O2	C17	1.208803
C3	C4	1.532233
C3	H21	1.096474
C3	C9	1.524363
C3	C8	1.537518
C4	H22	1.095468
C4	C5	1.524763
C4	H23	1.095327
C5	C6	1.525020
C5	H24	1.093287
C5	H25	1.095334
C6	H27	1.095938
C6	C7	1.530106
C6	H26	1.097052
C7	C11	1.525139
C7	H28	1.097089
C7	C10	1.524630
C8	C12	1.489475
C8	H29	1.096249
C8	H30	1.093412
C9	H32	1.091827
C9	H31	1.091903
C9	H33	1.091912
C10	H35	1.092020
C10	H34	1.092054
C10	H36	1.093287
C11	H38	1.092003
C11	H37	1.090942
C11	H39	1.093475
C12	H40	1.086840
C12	C13	1.337623
C13	H41	1.086806
C13	C14	1.460174
C14	C16	1.351345
C14	C15	1.495122
C15	H42	1.083284
C15	H43	1.092113
C15	H44	1.091189
C16	H45	1.084199
C16	C17	1.461992
C18	H47	1.090235
C18	H46	1.092328
C18	C19	1.457243
C19	C20	1.200862
C20	H48	1.066976

Solvation input


CPCM Dielectric	-0.02218446Eh
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	-853.24700962	Eh
Nuclear Repulsion	1475.07899760	Eh
Electronic Energy	-2328.32600723	Eh
One Electron Energy	-4084.67246405	Eh
Two Electron Energy	1756.34645682	Eh
Potential Energy	-1702.39077184	Eh
Kinetic Energy	849.14376221	Eh
Virial Ratio	2.00483222
Dispersion correction	-0.019468546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.41502	34.19139	-1.22362
y	23.06106	-22.96058	0.10048
z	-3.35340	3.96813	0.61473
μ [Debye]			3.48999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24700962	Eh
Final Single Point Energy	-853.26647817
CPCM Dielectric	-0.02218446	Eh
Nuclear Repulsion	1475.0789976	Eh
Dispersion correction	-0.019468546	Eh

Report data

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