Kinoprene_CONF126_octanol

Title:	Kinoprene_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350274
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_CONF126_octanol
O	3.501535	-1.165424	1.211423
O	3.077996	-2.203722	-0.720299
C	-4.320179	-0.327272	-0.362962
C	-3.408738	0.703417	-1.036788
C	-2.731291	1.706628	-0.109138
C	-1.748551	2.594007	-0.864341
C	-1.017796	3.632622	-0.011754
C	-3.580927	-1.193487	0.674514
C	-5.546373	0.314001	0.275365
C	-0.116777	2.985585	1.036108
C	-0.204459	4.566915	-0.900982
C	-2.312775	-1.771102	0.146895
C	-1.104943	-1.487119	0.646668
C	0.171486	-1.942872	0.106268
C	0.140589	-2.897938	-1.042796
C	1.283841	-1.445357	0.690261
C	2.669240	-1.673283	0.286613
C	4.896965	-1.243066	0.944512
C	5.308252	-0.293580	-0.081672
C	5.659523	0.502945	-0.908637
H	-4.671795	-0.998428	-1.155161
H	-2.634373	0.172952	-1.601480
H	-3.996266	1.246600	-1.785016
H	-3.480386	2.334585	0.384134
H	-2.206201	1.174683	0.688108
H	-2.286811	3.111391	-1.666551
H	-1.002359	1.961847	-1.361757
H	-1.771294	4.235310	0.510444
H	-4.251058	-2.006162	0.975880
H	-3.376894	-0.610403	1.576873
H	-6.103312	0.911490	-0.449339
H	-6.229153	-0.441595	0.669620
H	-5.276144	0.970385	1.105122
H	0.620786	2.328866	0.565804
H	-0.676994	2.386442	1.755720
H	0.431833	3.739172	1.605150
H	-0.834201	5.068636	-1.638780
H	0.296799	5.341448	-0.316903
H	0.567272	4.018255	-1.447480
H	-2.407009	-2.424571	-0.716330
H	-1.045134	-0.821423	1.503652
H	-0.519757	-3.735931	-0.815657
H	1.115448	-3.295712	-1.297678
H	-0.265699	-2.408457	-1.930738
H	1.157596	-0.787668	1.542898
H	5.195145	-2.256869	0.667670
H	5.386768	-1.003122	1.888484
H	5.965072	1.207066	-1.650094

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	1.422847
O1	C17	1.343841
O2	C17	1.209264
C3	C4	1.532020
C3	C9	1.523891
C3	H21	1.096204
C3	C8	1.540512
C4	C5	1.525091
C4	H23	1.095483
C4	H22	1.095405
C5	H25	1.092834
C5	H24	1.094893
C5	C6	1.524320
C6	H26	1.095879
C6	H27	1.097202
C6	C7	1.529584
C7	H28	1.097125
C7	C10	1.525945
C7	C11	1.524843
C8	H30	1.093558
C8	H29	1.095599
C8	C12	1.490044
C9	H32	1.092040
C9	H33	1.091953
C9	H31	1.091957
C10	H36	1.092097
C10	H35	1.091172
C10	H34	1.093830
C11	H37	1.092083
C11	H39	1.093278
C11	H38	1.091929
C12	C13	1.337639
C12	H40	1.086765
C13	H41	1.086807
C13	C14	1.459114
C14	C16	1.351260
C14	C15	1.494474
C15	H43	1.083300
C15	H44	1.092292
C15	H42	1.090817
C16	C17	1.460894
C16	H45	1.084197
C18	H47	1.090212
C18	H46	1.092405
C18	C19	1.457304
C19	C20	1.200714
C20	H48	1.067195

Solvation input


CPCM Dielectric	-0.02225105Eh
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	-853.24606365	Eh
Nuclear Repulsion	1517.77392296	Eh
Electronic Energy	-2371.01998661	Eh
One Electron Energy	-4170.14134617	Eh
Two Electron Energy	1799.12135956	Eh
Potential Energy	-1702.39494287	Eh
Kinetic Energy	849.14887922	Eh
Virial Ratio	2.00482505
Dispersion correction	-0.020905210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.30762	29.03895	-1.26868
y	18.31363	-18.12618	0.18745
z	-2.17128	2.74288	0.57159
μ [Debye]			3.56885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24606365	Eh
Final Single Point Energy	-853.26696886
CPCM Dielectric	-0.02225105	Eh
Nuclear Repulsion	1517.77392296	Eh
Dispersion correction	-0.020905210	Eh

Report data

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