Kinoprene_CONF26_octanol

Title:	Kinoprene_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350214
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_CONF26_octanol
O	3.434390	-1.594588	1.259648
O	3.029955	-1.499448	-0.933445
C	-4.415344	-0.143803	0.106635
C	-3.665000	1.151762	0.443545
C	-2.574119	1.558758	-0.542706
C	-1.834125	2.819955	-0.110364
C	-0.628705	3.184918	-0.980943
C	-3.663492	-1.408399	0.564089
C	-5.802077	-0.136707	0.742404
C	-0.124275	4.581381	-0.634570
C	0.500871	2.167787	-0.845907
C	-2.350178	-1.618222	-0.104008
C	-1.171482	-1.662710	0.527092
C	0.125274	-1.765101	-0.133766
C	0.138424	-1.985736	-1.613321
C	1.220437	-1.615584	0.644497
C	2.610390	-1.571184	0.198543
C	4.830709	-1.513172	0.998888
C	5.235980	-0.182008	0.565686
C	5.588503	0.915118	0.228467
H	-4.542963	-0.199550	-0.981508
H	-4.389756	1.970998	0.504457
H	-3.236584	1.062657	1.449292
H	-1.863306	0.741592	-0.665376
H	-3.021788	1.721577	-1.529273
H	-1.493959	2.705359	0.926324
H	-2.539504	3.658558	-0.102873
H	-0.955449	3.194879	-2.028272
H	-4.299881	-2.273454	0.344035
H	-3.536092	-1.379086	1.650670
H	-5.736954	-0.050185	1.830031
H	-6.397760	0.703806	0.382149
H	-6.354188	-1.051697	0.518401
H	0.206391	4.633823	0.406199
H	-0.903182	5.334789	-0.769714
H	0.722391	4.869485	-1.261138
H	0.204636	1.168030	-1.167328
H	1.364390	2.453108	-1.450409
H	0.838391	2.092657	0.191428
H	-2.387776	-1.716834	-1.185342
H	-1.152343	-1.546830	1.607212
H	-0.188287	-1.082210	-2.134070
H	-0.560478	-2.777187	-1.885058
H	1.115559	-2.253637	-1.996851
H	1.074435	-1.492238	1.711608
H	5.142477	-2.260757	0.265722
H	5.316481	-1.758077	1.943603
H	5.894614	1.893771	-0.066419

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	1.343677
O1	C18	1.422790
O2	C17	1.209371
C3	H21	1.097018
C3	C8	1.540697
C3	C9	1.525543
C3	C4	1.534605
C4	H23	1.096817
C4	H22	1.095504
C4	C5	1.525896
C5	C6	1.524837
C5	H24	1.089983
C5	H25	1.095551
C6	C7	1.531059
C6	H27	1.095842
C6	H26	1.097072
C7	C10	1.524642
C7	C11	1.526018
C7	H28	1.097159
C8	H30	1.094417
C8	H29	1.096237
C8	C12	1.488346
C9	H32	1.091368
C9	H31	1.093005
C9	H33	1.091884
C10	H34	1.093293
C10	H36	1.091987
C10	H35	1.092055
C11	H38	1.092015
C11	H37	1.091137
C11	H39	1.093448
C12	C13	1.337756
C12	H40	1.086472
C13	H41	1.086487
C13	C14	1.459038
C14	C15	1.495973
C14	C16	1.351825
C15	H44	1.083355
C15	H43	1.090275
C15	H42	1.092831
C16	H45	1.084093
C16	C17	1.460416
C18	H47	1.090156
C18	H46	1.092527
C18	C19	1.457363
C19	C20	1.200698
C20	H48	1.066969

Solvation input


CPCM Dielectric	-0.02270539Eh
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	-853.24452024	Eh
Nuclear Repulsion	1531.74751945	Eh
Electronic Energy	-2384.99203970	Eh
One Electron Energy	-4198.22200177	Eh
Two Electron Energy	1813.22996207	Eh
Potential Energy	-1702.39211220	Eh
Kinetic Energy	849.14759195	Eh
Virial Ratio	2.00482475
Dispersion correction	-0.021785774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.59630	28.32618	-1.27012
y	16.95739	-17.10934	-0.15194
z	-3.49536	3.96034	0.46499
μ [Debye]			3.45957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24452024	Eh
Final Single Point Energy	-853.26630602
CPCM Dielectric	-0.02270539	Eh
Nuclear Repulsion	1531.74751945	Eh
Dispersion correction	-0.021785774	Eh

Report data

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