Kinoprene_CONF533_octanol

Title:	Kinoprene_CONF533_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350132
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_CONF533_octanol
O	4.806696	-2.460621	-0.475272
O	3.836525	-3.450343	1.275762
C	-2.677932	0.266028	-0.876907
C	-3.347064	1.467869	-1.552331
C	-4.028670	2.464886	-0.620868
C	-4.630441	3.637950	-1.387077
C	-5.408292	4.640822	-0.533296
C	-1.525372	0.717066	0.038787
C	-3.682943	-0.614455	-0.141946
C	-4.529020	5.308698	0.518700
C	-6.064853	5.692814	-1.420524
C	-0.676476	-0.408445	0.524377
C	0.590909	-0.596365	0.139741
C	1.468184	-1.673421	0.589389
C	0.913539	-2.664122	1.562006
C	2.719242	-1.686173	0.078933
C	3.792634	-2.628264	0.390280
C	5.956351	-3.281172	-0.303634
C	6.771336	-2.854382	0.826368
C	7.470287	-2.493196	1.733009
H	-2.234774	-0.334756	-1.679431
H	-2.592966	1.996967	-2.145697
H	-4.083162	1.092940	-2.271890
H	-4.818688	1.967406	-0.048485
H	-3.307612	2.836089	0.112326
H	-5.299800	3.245316	-2.161050
H	-3.833164	4.168995	-1.921863
H	-6.203909	4.093493	-0.012837
H	-1.941049	1.241311	0.905973
H	-0.902491	1.438094	-0.498251
H	-4.084498	-0.122213	0.746390
H	-4.526710	-0.867281	-0.787510
H	-3.236798	-1.555948	0.182918
H	-3.690001	5.833470	0.053420
H	-4.115317	4.593211	1.230713
H	-5.093894	6.044034	1.095493
H	-5.314749	6.274027	-1.963429
H	-6.726118	5.237811	-2.161023
H	-6.662795	6.395226	-0.836162
H	-1.138901	-1.099394	1.222507
H	1.028756	0.113015	-0.557528
H	1.583715	-3.491710	1.760734
H	-0.027519	-3.071769	1.189360
H	0.690286	-2.175311	2.512861
H	2.978516	-0.923023	-0.646235
H	6.526361	-3.178877	-1.227214
H	5.683992	-4.333986	-0.200661
H	8.083658	-2.172406	2.545772

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	1.343728
O1	C18	1.422839
O2	C17	1.209057
C3	H21	1.096073
C3	C4	1.532435
C3	C9	1.524948
C3	C8	1.539586
C4	C5	1.525206
C4	H22	1.095761
C4	H23	1.095526
C5	C6	1.524888
C5	H24	1.095097
C5	H25	1.093293
C6	C7	1.529623
C6	H27	1.097112
C6	H26	1.096010
C7	C10	1.525081
C7	H28	1.097020
C7	C11	1.524773
C8	H30	1.093742
C8	C12	1.491039
C8	H29	1.095277
C9	H33	1.091325
C9	H31	1.092103
C9	H32	1.092070
C10	H34	1.093537
C10	H35	1.090887
C10	H36	1.092013
C11	H37	1.093257
C11	H39	1.091969
C11	H38	1.092080
C12	C13	1.337731
C12	H40	1.085649
C13	C14	1.460084
C13	H41	1.086791
C14	C16	1.351249
C14	C15	1.495026
C15	H44	1.092201
C15	H42	1.083296
C15	H43	1.091161
C16	H45	1.084200
C16	C17	1.461726
C18	C19	1.457139
C18	H47	1.092337
C18	H46	1.090126
C19	C20	1.200411
C20	H48	1.067574

Solvation input


CPCM Dielectric	-0.02223997Eh
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	-853.24628006	Eh
Nuclear Repulsion	1402.15047021	Eh
Electronic Energy	-2255.39675028	Eh
One Electron Energy	-3938.64059247	Eh
Two Electron Energy	1683.24384219	Eh
Potential Energy	-1702.39039433	Eh
Kinetic Energy	849.14411427	Eh
Virial Ratio	2.00483094
Dispersion correction	-0.018377029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.01592	48.97925	-1.03667
y	30.85910	-30.14690	0.71220
z	-5.39327	4.74300	-0.65027
μ [Debye]			3.59892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24628006	Eh
Final Single Point Energy	-853.26465709
CPCM Dielectric	-0.02223997	Eh
Nuclear Repulsion	1402.15047021	Eh
Dispersion correction	-0.018377029	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License