Hydroprene_CONF84_octanol

Title:	Hydroprene_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350726
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF84_octanol
O	3.964699	-1.374460	1.372717
O	3.631161	-1.416417	-0.836348
C	-4.092985	-0.412235	0.117371
C	-3.607949	1.004894	0.447588
C	-2.567577	1.586406	-0.503830
C	-2.124428	2.986792	-0.096216
C	-0.939634	3.536550	-0.892393
C	-3.121938	-1.508171	0.590327
C	-5.463346	-0.658539	0.740792
C	-1.254194	3.676549	-2.377540
C	-0.483747	4.872507	-0.316725
C	-1.793894	-1.507448	-0.084912
C	-0.615258	-1.488328	0.547570
C	0.689521	-1.466955	-0.108394
C	0.707038	-1.456657	-1.603911
C	1.776328	-1.442773	0.694335
C	3.184596	-1.414074	0.290436
C	5.386565	-1.347649	1.195363
C	5.962199	-2.722133	0.938733
H	-4.197928	-0.499569	-0.971365
H	-3.219195	1.017102	1.472965
H	-4.473014	1.677201	0.451999
H	-2.983681	1.599324	-1.515921
H	-1.687933	0.939749	-0.545769
H	-2.968884	3.682040	-0.178717
H	-1.850312	2.970833	0.964777
H	-0.111010	2.824822	-0.788052
H	-3.594738	-2.477884	0.392083
H	-2.995423	-1.441337	1.675485
H	-5.832271	-1.662394	0.520845
H	-5.427999	-0.551838	1.827986
H	-6.201731	0.052250	0.365752
H	-2.099156	4.351704	-2.538194
H	-1.503740	2.720642	-2.840373
H	-0.401254	4.083709	-2.924597
H	0.391853	5.257571	-0.843461
H	-1.271163	5.626879	-0.394467
H	-0.217908	4.784843	0.738938
H	-1.822950	-1.532196	-1.170757
H	-0.606139	-1.463656	1.633871
H	1.705768	-1.444120	-2.021390
H	0.171592	-0.580918	-1.976948
H	0.185399	-2.332255	-1.994986
H	1.610922	-1.446149	1.765858
H	5.770745	-0.945065	2.131913
H	5.658615	-0.650765	0.400667
H	5.629005	-3.141792	-0.009891
H	7.050260	-2.650691	0.904417
H	5.701420	-3.417913	1.736911

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	1.334714
O1	C18	1.433135
O2	C17	1.212051
C3	C4	1.533805
C3	H20	1.097263
C3	C8	1.538732
C3	C9	1.525519
C4	H22	1.095607
C4	H21	1.096666
C4	C5	1.525033
C5	H23	1.094366
C5	C6	1.524340
C5	H24	1.092565
C6	C7	1.529663
C6	H25	1.096942
C6	H26	1.095947
C7	H27	1.097297
C7	C11	1.524470
C7	C10	1.524536
C8	H28	1.096897
C8	H29	1.094550
C8	C12	1.489849
C9	H31	1.092989
C9	H30	1.091882
C9	H32	1.091370
C10	H33	1.093437
C10	H34	1.090984
C10	H35	1.092043
C11	H36	1.091971
C11	H38	1.092145
C11	H37	1.093227
C12	H39	1.086516
C12	C13	1.337753
C13	C14	1.460546
C13	H40	1.086619
C14	C16	1.351336
C14	C15	1.495655
C15	H41	1.082547
C15	H43	1.091659
C15	H42	1.092144
C16	H44	1.084220
C16	C17	1.465325
C18	H46	1.091421
C18	H45	1.089401
C18	C19	1.512091
C19	H49	1.090506
C19	H48	1.090944
C19	H47	1.089504

Solvation input


CPCM Dielectric	-0.01632699Eh
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	-816.42722024	Eh
Nuclear Repulsion	1429.97272046	Eh
Electronic Energy	-2246.39994069	Eh
One Electron Energy	-3945.33101736	Eh
Two Electron Energy	1698.93107667	Eh
Potential Energy	-1628.87134985	Eh
Kinetic Energy	812.44412962	Eh
Virial Ratio	2.00490260
Dispersion correction	-0.020041007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.41350	17.45735	-0.95615
y	14.60191	-14.65962	-0.05772
z	-3.46644	4.03351	0.56707
μ [Debye]			2.82943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42722024	Eh
Final Single Point Energy	-816.44726124
CPCM Dielectric	-0.01632699	Eh
Nuclear Repulsion	1429.97272046	Eh
Dispersion correction	-0.020041007	Eh

Report data

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