Kinoprene_CONF474_octanol

Title:	Kinoprene_CONF474_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350151
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_CONF474_octanol
O	4.041824	-2.747997	1.511924
O	3.866233	-2.163259	-0.636664
C	-3.475995	0.222149	0.203594
C	-2.586227	1.414059	0.562996
C	-3.056404	2.774564	0.051211
C	-3.124343	2.855499	-1.471004
C	-3.390935	4.249315	-2.051344
C	-2.832142	-1.096582	0.660581
C	-4.871100	0.351820	0.802576
C	-4.730710	4.818872	-1.595968
C	-2.257289	5.228075	-1.761880
C	-1.530558	-1.374870	-0.010020
C	-0.382499	-1.611405	0.633463
C	0.907921	-1.864493	-0.001107
C	0.960531	-1.870019	-1.495466
C	1.955176	-2.086262	0.823148
C	3.346413	-2.324149	0.442771
C	5.431916	-2.991624	1.331495
C	6.194971	-1.750537	1.286457
C	6.834466	-0.734291	1.275338
H	-3.576887	0.171682	-0.886840
H	-2.489204	1.455942	1.654243
H	-1.575479	1.237129	0.180360
H	-4.027910	3.025419	0.486125
H	-2.359975	3.528866	0.428478
H	-3.902120	2.178459	-1.838568
H	-2.181736	2.480452	-1.886657
H	-3.441229	4.125156	-3.139179
H	-3.523221	-1.914226	0.424419
H	-2.707371	-1.094609	1.747951
H	-5.395286	1.234510	0.433582
H	-5.488812	-0.514659	0.558413
H	-4.826378	0.427924	1.892103
H	-4.963745	5.746353	-2.123128
H	-4.733531	5.047057	-0.528011
H	-5.549535	4.121279	-1.786205
H	-1.291149	4.825632	-2.074263
H	-2.407088	6.169235	-2.294872
H	-2.185174	5.469728	-0.699446
H	-1.554375	-1.373777	-1.096627
H	-0.385483	-1.603183	1.719970
H	1.931206	-2.144464	-1.890099
H	0.703524	-0.883921	-1.887821
H	0.222734	-2.568294	-1.894159
H	1.766517	-2.095159	1.890685
H	5.620973	-3.589307	0.437075
H	5.738859	-3.584318	2.193544
H	7.397245	0.172243	1.271386

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	1.343998
O1	C18	1.422766
O2	C17	1.208833
C3	C4	1.530198
C3	H21	1.096254
C3	C8	1.537022
C3	C9	1.523782
C4	C5	1.527732
C4	H22	1.096352
C4	H23	1.095137
C5	H24	1.093573
C5	H25	1.093762
C5	C6	1.525878
C6	C7	1.533163
C6	H26	1.094725
C6	H27	1.096328
C7	C11	1.525422
C7	H28	1.096052
C7	C10	1.525372
C8	H30	1.094507
C8	H29	1.096314
C8	C12	1.490393
C9	H33	1.093097
C9	H31	1.090903
C9	H32	1.091774
C10	H35	1.092066
C10	H34	1.091982
C10	H36	1.092383
C11	H39	1.091954
C11	H38	1.091926
C11	H37	1.092232
C12	H40	1.086869
C12	C13	1.337183
C13	C14	1.460108
C13	H41	1.086542
C14	C15	1.495295
C14	C16	1.351044
C15	H42	1.083174
C15	H44	1.091278
C15	H43	1.091964
C16	C17	1.461786
C16	H45	1.084116
C18	H47	1.090242
C18	H46	1.092225
C18	C19	1.457593
C19	C20	1.200764
C20	H48	1.067024

Solvation input


CPCM Dielectric	-0.02206036Eh
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	-853.24562830	Eh
Nuclear Repulsion	1442.19611555	Eh
Electronic Energy	-2295.44174384	Eh
One Electron Energy	-4018.85816239	Eh
Two Electron Energy	1723.41641855	Eh
Potential Energy	-1702.39216002	Eh
Kinetic Energy	849.14653172	Eh
Virial Ratio	2.00482731
Dispersion correction	-0.019322339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.42838	41.12333	-1.30504
y	27.90333	-27.97335	-0.07002
z	-8.29562	8.68627	0.39065
μ [Debye]			3.46715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2456283	Eh
Final Single Point Energy	-853.26495064
CPCM Dielectric	-0.02206036	Eh
Nuclear Repulsion	1442.19611555	Eh
Dispersion correction	-0.019322339	Eh

Report data

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