Hydroprene_CONF766_octanol

Title:	Hydroprene_CONF766_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350740
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_CONF766_octanol
O	4.523580	-2.195403	0.123774
O	3.658411	-4.233575	0.389569
C	-2.081001	0.564379	-1.032101
C	-3.266256	1.517182	-0.862038
C	-2.926059	2.880946	-0.271006
C	-4.133291	3.811104	-0.230393
C	-3.884359	5.164498	0.438598
C	-1.471943	0.178382	0.324249
C	-2.504520	-0.674445	-1.812434
C	-2.839266	5.990908	-0.302918
C	-5.189066	5.944443	0.559074
C	-0.265124	-0.689411	0.207040
C	-0.138239	-1.890077	0.778037
C	1.025449	-2.780991	0.682962
C	0.669746	-4.227168	0.830894
C	2.262426	-2.275954	0.502617
C	3.507603	-3.031468	0.341037
C	5.829732	-2.755112	-0.060336
C	6.789942	-1.616062	-0.294663
H	-1.308822	1.085479	-1.612238
H	-4.031767	1.030002	-0.246178
H	-3.725681	1.670882	-1.844655
H	-2.122267	3.330707	-0.862289
H	-2.532878	2.769740	0.744580
H	-4.499426	3.979111	-1.250696
H	-4.947063	3.303700	0.300041
H	-3.510087	4.974688	1.452243
H	-2.231460	-0.313295	0.940621
H	-1.178000	1.089650	0.856101
H	-2.936727	-0.402927	-2.777493
H	-1.664008	-1.341777	-2.009896
H	-3.256823	-1.248490	-1.264864
H	-3.144755	6.171855	-1.337203
H	-1.863886	5.503061	-0.328823
H	-2.697132	6.964458	0.170929
H	-5.612971	6.158680	-0.425606
H	-5.939083	5.387623	1.124700
H	-5.039311	6.900063	1.065740
H	0.544406	-0.296852	-0.404637
H	-0.984385	-2.290457	1.331281
H	1.500834	-4.907740	0.695537
H	-0.117273	-4.489960	0.120613
H	0.249104	-4.393091	1.826164
H	2.377514	-1.199078	0.469068
H	5.824613	-3.438679	-0.912646
H	6.117190	-3.327354	0.824981
H	7.794256	-2.017589	-0.431554
H	6.534471	-1.049587	-1.190895
H	6.819328	-0.930689	0.553013

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	1.432900
O1	C17	1.333573
O2	C17	1.212501
C3	C4	1.530224
C3	C9	1.524130
C3	H20	1.097435
C3	C8	1.536109
C4	C5	1.524764
C4	H21	1.096647
C4	H22	1.095551
C5	C6	1.524550
C5	H24	1.094702
C5	H23	1.094524
C6	H25	1.096950
C6	C7	1.530095
C6	H26	1.095921
C7	H27	1.097080
C7	C11	1.524824
C7	C10	1.524801
C8	C12	1.491045
C8	H29	1.095298
C8	H28	1.094772
C9	H31	1.091230
C9	H30	1.091725
C9	H32	1.093307
C10	H35	1.092031
C10	H33	1.093531
C10	H34	1.090886
C11	H38	1.091946
C11	H37	1.092020
C11	H36	1.093246
C12	C13	1.335566
C12	H39	1.087929
C13	C14	1.468651
C13	H40	1.087357
C14	C15	1.496608
C14	C16	1.348221
C15	H41	1.082685
C15	H43	1.093175
C15	H42	1.092226
C16	C17	1.465393
C16	H44	1.083528
C18	H45	1.092576
C18	H46	1.092648
C18	C19	1.508094
C19	H48	1.090592
C19	H47	1.090234
C19	H49	1.090484

Solvation input


CPCM Dielectric	-0.01712548Eh
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	-816.42734746	Eh
Nuclear Repulsion	1354.81853041	Eh
Electronic Energy	-2171.24587787	Eh
One Electron Energy	-3794.87527351	Eh
Two Electron Energy	1623.62939564	Eh
Potential Energy	-1628.86011589	Eh
Kinetic Energy	812.43276843	Eh
Virial Ratio	2.00491681
Dispersion correction	-0.018250539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.05414	23.48474	-0.56940
y	26.86309	-25.65807	1.20503
z	-4.28411	4.18109	-0.10302
μ [Debye]			3.39777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42734746	Eh
Final Single Point Energy	-816.445598
CPCM Dielectric	-0.01712548	Eh
Nuclear Repulsion	1354.81853041	Eh
Dispersion correction	-0.018250539	Eh

Report data

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