Kinoprene_CONF504_octanol

Title:	Kinoprene_CONF504_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350144
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_CONF504_octanol
O	3.996709	-3.330207	0.621465
O	4.386240	-1.201536	0.075071
C	-3.333591	-0.490280	0.070463
C	-3.299782	0.531310	-1.070880
C	-3.621907	1.971009	-0.684036
C	-3.607643	2.904114	-1.889354
C	-3.792715	4.386865	-1.561195
C	-2.346881	-0.172518	1.208964
C	-4.736512	-0.672208	0.638990
C	-3.627045	5.232925	-2.818608
C	-5.139522	4.670644	-0.904882
C	-0.936103	-0.019167	0.749095
C	0.005790	-0.952835	0.924674
C	1.396526	-0.852467	0.489522
C	1.820252	0.405268	-0.199236
C	2.187668	-1.919150	0.739821
C	3.610080	-2.057182	0.430777
C	5.368044	-3.633188	0.391932
C	6.226889	-3.124830	1.453810
C	6.936927	-2.735971	2.340675
H	-3.023521	-1.450711	-0.356895
H	-2.315952	0.503661	-1.551629
H	-4.008852	0.202741	-1.838547
H	-4.598699	2.012166	-0.194853
H	-2.897129	2.333015	0.053435
H	-4.386172	2.595674	-2.597875
H	-2.655510	2.779978	-2.417694
H	-3.004031	4.674933	-0.855123
H	-2.406019	-0.972918	1.951397
H	-2.663205	0.746037	1.713906
H	-5.095785	0.228316	1.141122
H	-5.453075	-0.920750	-0.146549
H	-4.761871	-1.481368	1.371559
H	-2.653304	5.072093	-3.286209
H	-3.712028	6.299003	-2.598079
H	-4.391773	4.990109	-3.561144
H	-5.964396	4.352661	-1.548540
H	-5.252780	4.158591	0.051643
H	-5.267408	5.738154	-0.713541
H	-0.692201	0.905142	0.233961
H	-0.264074	-1.868624	1.444213
H	1.755249	1.251121	0.488464
H	1.148871	0.624373	-1.030898
H	2.831796	0.364610	-0.584420
H	1.737840	-2.782251	1.217127
H	5.700953	-3.261922	-0.580039
H	5.423537	-4.721565	0.364329
H	7.566420	-2.387229	3.128717

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	1.423040
O1	C17	1.344037
O2	C17	1.208752
C3	C9	1.524634
C3	C4	1.532140
C3	H21	1.095995
C3	C8	1.539725
C4	C5	1.525171
C4	H23	1.095468
C4	H22	1.095356
C5	H25	1.095543
C5	H24	1.093214
C5	C6	1.524362
C6	H26	1.096925
C6	C7	1.529866
C6	H27	1.095952
C7	H28	1.097061
C7	C11	1.524850
C7	C10	1.524582
C8	C12	1.491741
C8	H29	1.093318
C8	H30	1.094884
C9	H31	1.091859
C9	H33	1.091806
C9	H32	1.091928
C10	H34	1.092103
C10	H35	1.091960
C10	H36	1.093219
C11	H38	1.090856
C11	H39	1.092037
C11	H37	1.093538
C12	C13	1.337807
C12	H40	1.085909
C13	C14	1.460677
C13	H41	1.086930
C14	C15	1.495269
C14	C16	1.351432
C15	H42	1.092073
C15	H43	1.091064
C15	H44	1.083163
C16	H45	1.084025
C16	C17	1.462128
C18	H46	1.092426
C18	H47	1.090140
C18	C19	1.457267
C19	C20	1.200789
C20	H48	1.067189

Solvation input


CPCM Dielectric	-0.02229632Eh
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	-853.24628268	Eh
Nuclear Repulsion	1430.55323731	Eh
Electronic Energy	-2283.79951999	Eh
One Electron Energy	-3995.39476833	Eh
Two Electron Energy	1711.59524834	Eh
Potential Energy	-1702.38807497	Eh
Kinetic Energy	849.14179229	Eh
Virial Ratio	2.00483369
Dispersion correction	-0.018895148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.29004	44.93129	-1.35875
y	28.11867	-28.30129	-0.18262
z	-10.41894	10.45228	0.03333
μ [Debye]			3.48576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24628268	Eh
Final Single Point Energy	-853.26517783
CPCM Dielectric	-0.02229632	Eh
Nuclear Repulsion	1430.55323731	Eh
Dispersion correction	-0.018895148	Eh

Report data

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