Kinoprene_CONF311_octanol

Title:	Kinoprene_CONF311_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350193
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_CONF311_octanol
O	3.822488	-0.404699	0.308980
O	3.315542	-2.373288	-0.613848
C	-4.248777	-0.434906	0.049600
C	-3.631798	0.519311	-0.978077
C	-3.000497	1.785670	-0.408472
C	-2.278685	2.592808	-1.483537
C	-1.500088	3.815800	-0.986567
C	-3.223515	-0.940265	1.078885
C	-5.444294	0.177103	0.770789
C	-2.402553	4.849171	-0.320839
C	-0.344925	3.429260	-0.067140
C	-2.006854	-1.536230	0.459052
C	-0.768282	-1.065747	0.643946
C	0.449583	-1.622071	0.063101
C	0.314337	-2.820093	-0.820525
C	1.606118	-0.992888	0.368270
C	2.955864	-1.367242	-0.048998
C	5.196808	-0.617552	0.009327
C	5.805552	-1.597153	0.900612
C	6.319323	-2.386430	1.645041
H	-4.608836	-1.307867	-0.507318
H	-2.871535	-0.023591	-1.550031
H	-4.403782	0.796619	-1.703990
H	-3.768493	2.401996	0.067487
H	-2.292448	1.518342	0.380246
H	-3.006642	2.917975	-2.235168
H	-1.581265	1.930611	-2.008899
H	-1.064059	4.286657	-1.875124
H	-3.713208	-1.703073	1.694576
H	-2.939389	-0.132073	1.758093
H	-5.926078	-0.552010	1.425504
H	-5.154064	1.026776	1.392099
H	-6.197310	0.528600	0.062688
H	-1.850760	5.763078	-0.091214
H	-2.819014	4.480334	0.618931
H	-3.239794	5.126909	-0.965134
H	0.305626	2.684241	-0.531201
H	0.272121	4.297459	0.173219
H	-0.696881	3.014179	0.879697
H	-2.171854	-2.397508	-0.182728
H	-0.635659	-0.198742	1.285646
H	-0.120642	-3.653605	-0.265398
H	1.255370	-3.151049	-1.242253
H	-0.368384	-2.601289	-1.643886
H	1.551313	-0.110584	0.995789
H	5.676716	0.352276	0.143119
H	5.336693	-0.913183	-1.032949
H	6.775680	-3.089030	2.305118

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	1.422622
O1	C17	1.343754
O2	C17	1.208533
C3	C4	1.532094
C3	H21	1.096294
C3	C9	1.524444
C3	C8	1.538173
C4	H23	1.095358
C4	H22	1.095388
C4	C5	1.525338
C5	C6	1.525860
C5	H24	1.093715
C5	H25	1.093103
C6	C7	1.532613
C6	H27	1.095858
C6	H26	1.095721
C7	H28	1.096066
C7	C11	1.526159
C7	C10	1.524957
C8	C12	1.489843
C8	H29	1.095788
C8	H30	1.093264
C9	H31	1.091958
C9	H33	1.091783
C9	H32	1.091881
C10	H35	1.092084
C10	H34	1.091984
C10	H36	1.092349
C11	H37	1.092530
C11	H38	1.091919
C11	H39	1.092092
C12	H40	1.086695
C12	C13	1.337760
C13	C14	1.459477
C13	H41	1.086768
C14	C16	1.351508
C14	C15	1.494772
C15	H43	1.083019
C15	H44	1.091745
C15	H42	1.091840
C16	H45	1.084087
C16	C17	1.461529
C18	H46	1.090311
C18	H47	1.092385
C18	C19	1.457593
C19	C20	1.200455
C20	H48	1.066588

Solvation input


CPCM Dielectric	-0.02203117Eh
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	-853.24532260	Eh
Nuclear Repulsion	1499.32034919	Eh
Electronic Energy	-2352.56567179	Eh
One Electron Energy	-4133.09997003	Eh
Two Electron Energy	1780.53429824	Eh
Potential Energy	-1702.39861657	Eh
Kinetic Energy	849.15329397	Eh
Virial Ratio	2.00481895
Dispersion correction	-0.020798194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.89415	34.67222	-1.22193
y	20.07770	-19.42010	0.65759
z	-2.77436	2.91932	0.14496
μ [Debye]			3.54630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2453226	Eh
Final Single Point Energy	-853.2661208
CPCM Dielectric	-0.02203117	Eh
Nuclear Repulsion	1499.32034919	Eh
Dispersion correction	-0.020798194	Eh

Report data

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