Kinoprene_CONF488_octanol

Title:	Kinoprene_CONF488_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350148
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_CONF488_octanol
O	3.921032	-2.627872	1.493654
O	3.733035	-1.968695	-0.631281
C	-3.621957	0.144331	0.231410
C	-2.786038	1.298732	0.793507
C	-3.029587	2.656332	0.134127
C	-2.450397	2.742816	-1.275474
C	-2.635078	4.084986	-1.991964
C	-3.010827	-1.217404	0.600935
C	-5.065744	0.216632	0.713857
C	-4.102455	4.401844	-2.261097
C	-1.957205	5.236993	-1.257330
C	-1.692748	-1.447076	-0.055259
C	-0.548876	-1.679621	0.597168
C	0.759750	-1.855132	-0.026624
C	0.833788	-1.796091	-1.518987
C	1.805017	-2.060348	0.804469
C	3.212094	-2.202671	0.434388
C	5.324899	-2.778398	1.317842
C	6.007354	-1.491327	1.275117
C	6.584704	-0.438644	1.262058
H	-3.628437	0.208515	-0.863022
H	-2.983436	1.372653	1.868791
H	-1.720445	1.063813	0.703752
H	-4.100678	2.879733	0.120475
H	-2.572707	3.427457	0.760679
H	-2.887626	1.958822	-1.902452
H	-1.378725	2.518780	-1.223739
H	-2.140941	3.983895	-2.965129
H	-3.702010	-2.004614	0.278393
H	-2.919031	-1.304451	1.688107
H	-5.528496	1.174429	0.469864
H	-5.678564	-0.563516	0.257876
H	-5.124411	0.091023	1.798081
H	-4.204290	5.296276	-2.879257
H	-4.657171	4.585244	-1.338356
H	-4.599681	3.583843	-2.787345
H	-0.911150	5.012877	-1.036157
H	-1.975367	6.149280	-1.857141
H	-2.451897	5.465927	-0.310996
H	-1.697680	-1.396941	-1.140852
H	-0.569510	-1.719901	1.682834
H	0.558840	-0.800578	-1.874381
H	0.119378	-2.494597	-1.957884
H	1.816565	-2.030593	-1.909793
H	1.603045	-2.122781	1.867832
H	5.555343	-3.363042	0.424212
H	5.666108	-3.350294	2.181014
H	7.082624	0.504916	1.235100

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	1.343664
O1	C18	1.422818
O2	C17	1.209039
C3	C8	1.537645
C3	H21	1.096332
C3	C9	1.523976
C3	C4	1.532108
C4	C5	1.528782
C4	H22	1.095749
C4	H23	1.094866
C5	H25	1.093591
C5	H24	1.094226
C5	C6	1.526406
C6	C7	1.532607
C6	H26	1.094951
C6	H27	1.096061
C7	C11	1.525228
C7	C10	1.525132
C7	H28	1.096103
C8	H30	1.094507
C8	H29	1.096114
C8	C12	1.490192
C9	H33	1.093051
C9	H32	1.091832
C9	H31	1.091351
C10	H34	1.092017
C10	H36	1.092381
C10	H35	1.092152
C11	H37	1.092418
C11	H38	1.091957
C11	H39	1.092098
C12	C13	1.337229
C12	H40	1.086761
C13	H41	1.086609
C13	C14	1.460282
C14	C15	1.495364
C14	C16	1.351078
C15	H42	1.092221
C15	H44	1.083315
C15	H43	1.091294
C16	C17	1.461876
C16	H45	1.084173
C18	H47	1.090208
C18	H46	1.092469
C18	C19	1.457437
C19	C20	1.200685
C20	H48	1.067219

Solvation input


CPCM Dielectric	-0.02215006Eh
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	-853.24494020	Eh
Nuclear Repulsion	1454.67777130	Eh
Electronic Energy	-2307.92271150	Eh
One Electron Energy	-4043.84679403	Eh
Two Electron Energy	1735.92408253	Eh
Potential Energy	-1702.38977155	Eh
Kinetic Energy	849.14483135	Eh
Virial Ratio	2.00482852
Dispersion correction	-0.019429410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.49785	39.24509	-1.25277
y	26.25805	-26.38141	-0.12336
z	-8.38217	8.75437	0.37220
μ [Debye]			3.33662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2449402	Eh
Final Single Point Energy	-853.26436961
CPCM Dielectric	-0.02215006	Eh
Nuclear Repulsion	1454.6777713	Eh
Dispersion correction	-0.019429410	Eh

Report data

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