Kinoprene_CONF202_octanol

Title:	Kinoprene_CONF202_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350235
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_CONF202_octanol
O	4.955167	-2.419900	-0.285756
O	3.787487	-3.483291	1.294156
C	-2.496012	0.848397	0.051454
C	-3.512768	1.748590	-0.653024
C	-4.501303	2.431334	0.285823
C	-5.652763	3.126810	-0.436188
C	-5.259302	4.250340	-1.398177
C	-1.680015	0.063504	-0.987476
C	-1.582846	1.637100	0.982484
C	-6.500503	4.810418	-2.083790
C	-4.489857	5.363857	-0.696485
C	-0.798085	-0.965608	-0.368530
C	0.530255	-1.012884	-0.512600
C	1.414465	-1.989582	0.117153
C	0.791492	-3.034892	0.986072
C	2.733695	-1.869675	-0.147603
C	3.822146	-2.687192	0.385041
C	6.137932	-3.092789	0.129087
C	6.700762	-2.499814	1.335381
C	7.192944	-2.004676	2.312324
H	-3.053122	0.118951	0.653432
H	-2.972914	2.497176	-1.243977
H	-4.075695	1.144051	-1.373594
H	-4.924958	1.678379	0.959038
H	-3.982990	3.145770	0.931094
H	-6.342080	3.536244	0.311521
H	-6.224182	2.374205	-0.991164
H	-4.612275	3.832115	-2.177795
H	-1.089750	0.754532	-1.597340
H	-2.379040	-0.439962	-1.665520
H	-0.853654	0.992289	1.476201
H	-1.025673	2.399237	0.430665
H	-2.143710	2.142944	1.769160
H	-7.185485	5.256949	-1.358097
H	-7.050415	4.032146	-2.617359
H	-6.242277	5.584453	-2.809445
H	-3.544695	5.015370	-0.276433
H	-4.253329	6.175289	-1.387874
H	-5.075836	5.791257	0.121861
H	-1.303113	-1.704580	0.247843
H	1.012852	-0.260924	-1.130951
H	1.503445	-3.757573	1.365918
H	0.022690	-3.574955	0.430743
H	0.293840	-2.570898	1.840112
H	3.044422	-1.086298	-0.829384
H	6.840732	-2.984570	-0.697155
H	5.962398	-4.160991	0.273922
H	7.613571	-1.549772	3.181304

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	1.343559
O1	C18	1.422606
O2	C17	1.208911
C3	C9	1.524054
C3	H21	1.097652
C3	C8	1.536647
C3	C4	1.529846
C4	H22	1.095924
C4	H23	1.096164
C4	C5	1.524721
C5	H25	1.093363
C5	C6	1.526711
C5	H24	1.095282
C6	H27	1.095871
C6	H26	1.096295
C6	C7	1.530540
C7	H28	1.096066
C7	C10	1.524576
C7	C11	1.524578
C8	H30	1.096293
C8	H29	1.094471
C8	C12	1.489955
C9	H31	1.091448
C9	H32	1.093526
C9	H33	1.090553
C10	H36	1.091964
C10	H35	1.092157
C10	H34	1.093261
C11	H38	1.091964
C11	H39	1.093495
C11	H37	1.091429
C12	C13	1.336966
C12	H40	1.086761
C13	H41	1.086601
C13	C14	1.460259
C14	C16	1.350867
C14	C15	1.495255
C15	H43	1.091382
C15	H42	1.083249
C15	H44	1.091940
C16	H45	1.084000
C16	C17	1.461769
C18	H47	1.092174
C18	H46	1.090099
C18	C19	1.457238
C19	C20	1.200759
C20	H48	1.067235

Solvation input


CPCM Dielectric	-0.02197824Eh
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	-853.24727004	Eh
Nuclear Repulsion	1407.53534057	Eh
Electronic Energy	-2260.78261061	Eh
One Electron Energy	-3949.43424407	Eh
Two Electron Energy	1688.65163346	Eh
Potential Energy	-1702.39743681	Eh
Kinetic Energy	849.15016676	Eh
Virial Ratio	2.00482495
Dispersion correction	-0.018804147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.84112	47.89666	-0.94446
y	32.00188	-31.38110	0.62077
z	-5.91237	5.13300	-0.77937
μ [Debye]			3.48957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24727004	Eh
Final Single Point Energy	-853.26607419
CPCM Dielectric	-0.02197824	Eh
Nuclear Repulsion	1407.53534057	Eh
Dispersion correction	-0.018804147	Eh

Report data

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