Kinoprene_CONF148_octanol

Title:	Kinoprene_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350256
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_CONF148_octanol
O	3.908677	-0.484413	0.518568
O	3.387090	-2.399605	-0.505536
C	-4.217447	-0.533582	0.112547
C	-3.665510	0.458168	-0.916460
C	-3.107069	1.759606	-0.350510
C	-2.569818	2.674570	-1.444852
C	-2.052761	4.030807	-0.960900
C	-3.162791	-0.972583	1.140032
C	-5.451238	-0.001228	0.832221
C	-0.872979	3.890638	-0.005125
C	-1.670176	4.905464	-2.149971
C	-1.936813	-1.544928	0.517130
C	-0.701887	-1.069167	0.711870
C	0.520502	-1.625466	0.139734
C	0.386497	-2.798117	-0.777604
C	1.679560	-1.023335	0.487115
C	3.032631	-1.410623	0.093139
C	5.287533	-0.716877	0.256447
C	5.848267	-1.724517	1.147422
C	6.320328	-2.532515	1.899473
H	-4.521192	-1.428242	-0.443802
H	-2.880068	-0.035475	-1.499325
H	-4.461403	0.690417	-1.632419
H	-3.881792	2.290610	0.212578
H	-2.311199	1.535383	0.364733
H	-3.362602	2.844725	-2.182116
H	-1.764310	2.160263	-1.983650
H	-2.867845	4.530242	-0.422766
H	-3.616215	-1.737290	1.781253
H	-2.898705	-0.138412	1.795695
H	-5.218928	0.862554	1.458401
H	-6.222901	0.304353	0.122838
H	-5.887612	-0.762995	1.481504
H	-0.049621	3.345419	-0.475026
H	-1.139160	3.358547	0.909396
H	-0.489169	4.868165	0.294190
H	-0.855703	4.455456	-2.723752
H	-2.511623	5.047683	-2.831212
H	-1.336950	5.894761	-1.829829
H	-2.091626	-2.404368	-0.129757
H	-0.574806	-0.208363	1.362941
H	-0.299744	-2.559274	-1.592059
H	-0.042909	-3.648826	-0.244527
H	1.327357	-3.114199	-1.211170
H	1.624142	-0.158863	1.138872
H	5.780913	0.240527	0.425541
H	5.455633	-0.994181	-0.786594
H	6.737593	-3.256113	2.563495

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	1.422670
O1	C17	1.343991
O2	C17	1.209189
C3	C4	1.532011
C3	H21	1.096450
C3	C9	1.524327
C3	C8	1.536472
C4	H23	1.095437
C4	H22	1.095598
C4	C5	1.525089
C5	H25	1.093278
C5	H24	1.095093
C5	C6	1.524264
C6	C7	1.530012
C6	H26	1.095909
C6	H27	1.097114
C7	H28	1.096989
C7	C11	1.524889
C7	C10	1.524808
C8	C12	1.489499
C8	H29	1.096145
C8	H30	1.093379
C9	H33	1.091916
C9	H32	1.091819
C9	H31	1.091874
C10	H36	1.091998
C10	H34	1.093613
C10	H35	1.091019
C11	H39	1.091897
C11	H38	1.091947
C11	H37	1.093205
C12	H40	1.086769
C12	C13	1.337653
C13	C14	1.459809
C13	H41	1.086750
C14	C16	1.351536
C14	C15	1.494850
C15	H44	1.083100
C15	H42	1.091471
C15	H43	1.091910
C16	H45	1.084053
C16	C17	1.461510
C18	H47	1.092286
C18	H46	1.090247
C18	C19	1.457257
C19	C20	1.200534
C20	H48	1.067066

Solvation input


CPCM Dielectric	-0.02203646Eh
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	-853.24716518	Eh
Nuclear Repulsion	1479.43134281	Eh
Electronic Energy	-2332.67850799	Eh
One Electron Energy	-4093.30948156	Eh
Two Electron Energy	1760.63097357	Eh
Potential Energy	-1702.39740551	Eh
Kinetic Energy	849.15024034	Eh
Virial Ratio	2.00482473
Dispersion correction	-0.019766077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.07029	34.79210	-1.27819
y	20.84415	-20.21388	0.63026
z	-5.97392	6.22459	0.25066
μ [Debye]			3.67801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24716518	Eh
Final Single Point Energy	-853.26693125
CPCM Dielectric	-0.02203646	Eh
Nuclear Repulsion	1479.43134281	Eh
Dispersion correction	-0.019766077	Eh

Report data

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