Hydroprene_CONF44_octanol

Title:	Hydroprene_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350797
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_CONF44_octanol
O	3.713943	-0.836982	1.030507
O	3.362497	-1.764424	-0.973780
C	-4.176312	-0.313542	-0.282058
C	-3.380740	0.914992	-0.733743
C	-2.920748	1.863295	0.372213
C	-1.897895	2.883757	-0.130713
C	-0.471718	2.339827	-0.275327
C	-3.343656	-1.277200	0.582288
C	-5.464562	0.060129	0.440987
C	0.366163	3.244055	-1.171738
C	0.202300	2.175695	1.082841
C	-2.055675	-1.650437	-0.067792
C	-0.853450	-1.404858	0.463430
C	0.432198	-1.655690	-0.181624
C	0.417542	-2.266038	-1.546399
C	1.530916	-1.277487	0.507268
C	2.929430	-1.341545	0.076020
C	5.126963	-0.769145	0.803133
C	5.519908	0.446678	-0.005076
H	-4.452131	-0.858283	-1.192806
H	-3.993226	1.481786	-1.443135
H	-2.512195	0.575466	-1.307178
H	-2.499096	1.302456	1.211865
H	-3.787157	2.392314	0.778125
H	-2.239300	3.271761	-1.097213
H	-1.871079	3.748280	0.541711
H	-0.521601	1.353112	-0.751366
H	-3.940148	-2.180297	0.753341
H	-3.153261	-0.840278	1.566425
H	-5.267419	0.562546	1.390235
H	-6.079541	0.729419	-0.164208
H	-6.064160	-0.825366	0.661701
H	-0.053412	3.311847	-2.177625
H	1.389619	2.875073	-1.267680
H	0.421059	4.259535	-0.769868
H	0.324458	3.145550	1.573552
H	-0.370904	1.539092	1.759367
H	1.195913	1.733564	0.984230
H	-2.133874	-2.110889	-1.049254
H	-0.809052	-0.941680	1.445468
H	-0.141431	-3.203475	-1.535471
H	1.407963	-2.468144	-1.935234
H	-0.094581	-1.603928	-2.248026
H	1.380287	-0.848553	1.491334
H	5.484077	-1.688234	0.335515
H	5.561616	-0.716362	1.800654
H	6.608143	0.502643	-0.057215
H	5.141345	0.406723	-1.026027
H	5.163650	1.365636	0.461939

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	1.334575
O1	C18	1.432804
O2	C17	1.211798
C3	C8	1.539171
C3	C9	1.523815
C3	H20	1.096486
C3	C4	1.531747
C4	H22	1.094749
C4	H21	1.095277
C4	C5	1.527747
C5	H23	1.094233
C5	H24	1.093293
C5	C6	1.529871
C6	H26	1.095570
C6	H25	1.096005
C6	C7	1.533217
C7	H27	1.096680
C7	C10	1.524213
C7	C11	1.525077
C8	H28	1.095740
C8	H29	1.093470
C8	C12	1.490237
C9	H30	1.091952
C9	H32	1.091940
C9	H31	1.091975
C10	H35	1.093486
C10	H33	1.091992
C10	H34	1.092161
C11	H37	1.091565
C11	H38	1.092003
C11	H36	1.093773
C12	H39	1.086922
C12	C13	1.337105
C13	H40	1.086694
C13	C14	1.460103
C14	C15	1.495109
C14	C16	1.350848
C15	H43	1.092218
C15	H41	1.091494
C15	H42	1.083039
C16	C17	1.464896
C16	H44	1.084002
C18	H46	1.089384
C18	H45	1.091294
C18	C19	1.511897
C19	H47	1.090920
C19	H49	1.090645
C19	H48	1.089609

Solvation input


CPCM Dielectric	-0.01641595Eh
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	-816.42607441	Eh
Nuclear Repulsion	1500.22280884	Eh
Electronic Energy	-2316.64888325	Eh
One Electron Energy	-4085.84674127	Eh
Two Electron Energy	1769.19785802	Eh
Potential Energy	-1628.87088372	Eh
Kinetic Energy	812.44480931	Eh
Virial Ratio	2.00490035
Dispersion correction	-0.023830419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.88331	13.91601	-0.96730
y	15.38836	-15.05763	0.33073
z	-1.06442	1.55256	0.48815
μ [Debye]			2.87947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42607441	Eh
Final Single Point Energy	-816.44990483
CPCM Dielectric	-0.01641595	Eh
Nuclear Repulsion	1500.22280884	Eh
Dispersion correction	-0.023830419	Eh

Report data

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