Kinoprene_CONF65_octanol

Title:	Kinoprene_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350114
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_CONF65_octanol
O	3.564639	-1.559147	1.215317
O	3.181533	-1.778598	-0.974484
C	-4.306894	-0.189092	-0.259956
C	-3.488273	1.064138	-0.591078
C	-2.963200	1.847853	0.606222
C	-2.296937	3.169056	0.223455
C	-1.073842	3.071645	-0.691883
C	-3.509183	-1.229595	0.542863
C	-5.611680	0.136981	0.458070
C	-0.561849	4.466864	-1.032376
C	0.037768	2.230452	-0.075858
C	-2.225606	-1.604065	-0.114776
C	-1.026722	-1.489266	0.466409
C	0.257864	-1.771057	-0.166465
C	0.250119	-2.279119	-1.572281
C	1.360462	-1.527466	0.575352
C	2.752798	-1.644778	0.148288
C	4.965962	-1.603969	0.973890
C	5.459501	-0.360673	0.395406
C	5.882158	0.670225	-0.052747
H	-4.566818	-0.653823	-1.218523
H	-2.649928	0.774918	-1.232663
H	-4.111164	1.726797	-1.202618
H	-3.787593	2.075727	1.288204
H	-2.265139	1.233894	1.182963
H	-2.001069	3.691882	1.140495
H	-3.044611	3.809843	-0.257697
H	-1.376833	2.594348	-1.630755
H	-4.131226	-2.126313	0.645558
H	-3.319526	-0.867118	1.557065
H	-5.440886	0.549341	1.454367
H	-6.201665	0.864854	-0.102537
H	-6.226401	-0.757088	0.580839
H	-0.226218	4.995320	-0.136186
H	-1.337846	5.076313	-1.500653
H	0.282568	4.425277	-1.723580
H	0.364883	2.647344	0.880723
H	-0.276103	1.201447	0.104940
H	0.910919	2.187384	-0.730382
H	-2.303844	-1.968079	-1.135788
H	-0.981593	-1.118667	1.486932
H	1.224456	-2.607091	-1.914593
H	-0.100475	-1.500597	-2.253624
H	-0.442126	-3.116662	-1.667825
H	1.220852	-1.195994	1.598128
H	5.235701	-2.452766	0.341282
H	5.423515	-1.763652	1.950439
H	6.253228	1.585300	-0.457715

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	1.343491
O1	C18	1.422674
O2	C17	1.209272
C3	C9	1.524582
C3	H21	1.096534
C3	C8	1.537370
C3	C4	1.533091
C4	H23	1.095943
C4	C5	1.524283
C4	H22	1.094578
C5	C6	1.528396
C5	H24	1.093915
C5	H25	1.094013
C6	H27	1.095962
C6	H26	1.096288
C6	C7	1.530782
C7	H28	1.095946
C7	C11	1.524063
C7	C10	1.524699
C8	H29	1.096169
C8	H30	1.093602
C8	C12	1.490063
C9	H32	1.091862
C9	H31	1.091705
C9	H33	1.091931
C10	H36	1.092031
C10	H34	1.093193
C10	H35	1.092192
C11	H37	1.093549
C11	H38	1.090896
C11	H39	1.092085
C12	C13	1.337265
C12	H40	1.086781
C13	H41	1.086668
C13	C14	1.459485
C14	C15	1.494826
C14	C16	1.351056
C15	H43	1.092356
C15	H44	1.090784
C15	H42	1.083548
C16	C17	1.461077
C16	H45	1.084175
C18	H47	1.090184
C18	H46	1.092432
C18	C19	1.457398
C19	C20	1.200929
C20	H48	1.067265

Solvation input


CPCM Dielectric	-0.02229143Eh
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	-853.24553466	Eh
Nuclear Repulsion	1528.26195980	Eh
Electronic Energy	-2381.50749445	Eh
One Electron Energy	-4191.14684601	Eh
Two Electron Energy	1809.63935156	Eh
Potential Energy	-1702.39438351	Eh
Kinetic Energy	849.14884885	Eh
Virial Ratio	2.00482446
Dispersion correction	-0.022071038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.73307	30.46353	-1.26954
y	17.91697	-18.02224	-0.10527
z	-2.65907	3.18608	0.52702
μ [Debye]			3.50415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24553466	Eh
Final Single Point Energy	-853.26760569
CPCM Dielectric	-0.02229143	Eh
Nuclear Repulsion	1528.2619598	Eh
Dispersion correction	-0.022071038	Eh

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