Hydroprene_CONF326_octanol

Title:	Hydroprene_CONF326_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350828
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_CONF326_octanol
O	3.952978	-0.650689	0.515513
O	3.427247	-2.263975	-0.939312
C	-4.044725	-0.421773	-0.140084
C	-3.301771	0.608347	-0.996395
C	-2.638251	1.751179	-0.233649
C	-1.786369	2.622785	-1.151249
C	-0.965901	3.716214	-0.459088
C	-3.126956	-1.109635	0.886703
C	-5.258945	0.172723	0.562353
C	-1.842908	4.721405	0.279000
C	0.100476	3.139048	0.467754
C	-1.891400	-1.667865	0.268771
C	-0.653343	-1.272225	0.583819
C	0.576356	-1.748650	-0.043174
C	0.448780	-2.800922	-1.097475
C	1.728162	-1.176342	0.370136
C	3.085957	-1.450929	-0.108016
C	5.348229	-0.779743	0.215978
C	5.993556	-1.921413	0.968793
H	-4.404464	-1.199019	-0.824487
H	-4.003260	1.023138	-1.728405
H	-2.537329	0.090475	-1.585734
H	-2.012248	1.345411	0.565404
H	-3.400785	2.361194	0.258906
H	-1.097907	1.976713	-1.707625
H	-2.433569	3.087719	-1.903326
H	-0.443500	4.260099	-1.254499
H	-3.693379	-1.921240	1.356590
H	-2.863139	-0.412253	1.686243
H	-5.936612	0.646576	-0.150790
H	-5.826410	-0.596056	1.090970
H	-4.972796	0.927815	1.297184
H	-2.612440	5.139109	-0.374228
H	-1.250132	5.555891	0.659561
H	-2.347960	4.269568	1.135532
H	0.727651	2.407864	-0.047978
H	0.758535	3.924026	0.846263
H	-0.336068	2.641832	1.336581
H	-2.043293	-2.417814	-0.502916
H	-0.532414	-0.516404	1.355288
H	1.401717	-3.133229	-1.489696
H	-0.148207	-2.424883	-1.931075
H	-0.079406	-3.670171	-0.701690
H	1.663481	-0.415440	1.140107
H	5.782971	0.170401	0.524384
H	5.500313	-0.877791	-0.860305
H	5.858718	-1.813620	2.045555
H	5.602435	-2.892199	0.665990
H	7.065779	-1.919845	0.767612

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	1.432865
O1	C17	1.334503
O2	C17	1.211848
C3	C4	1.531795
C3	H20	1.096326
C3	C9	1.523540
C3	C8	1.539398
C4	H22	1.095392
C4	C5	1.525813
C4	H21	1.095435
C5	H23	1.093167
C5	H24	1.093703
C5	C6	1.525578
C6	C7	1.532267
C6	H26	1.095742
C6	H25	1.095876
C7	H27	1.096080
C7	C11	1.526210
C7	C10	1.524573
C8	C12	1.489986
C8	H28	1.095596
C8	H29	1.093254
C9	H32	1.091797
C9	H31	1.092004
C9	H30	1.091944
C10	H34	1.092052
C10	H35	1.092191
C10	H33	1.092412
C11	H36	1.092684
C11	H37	1.092017
C11	H38	1.092087
C12	H39	1.086736
C12	C13	1.337375
C13	C14	1.460226
C13	H40	1.086763
C14	C16	1.350933
C14	C15	1.495026
C15	H41	1.082753
C15	H42	1.092102
C15	H43	1.091430
C16	H44	1.084440
C16	C17	1.465481
C18	H46	1.091388
C18	H45	1.089444
C18	C19	1.512147
C19	H47	1.090512
C19	H49	1.090935
C19	H48	1.089537

Solvation input


CPCM Dielectric	-0.01636691Eh
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	-816.42670987	Eh
Nuclear Repulsion	1455.03903492	Eh
Electronic Energy	-2271.46574480	Eh
One Electron Energy	-3995.48185176	Eh
Two Electron Energy	1724.01610696	Eh
Potential Energy	-1628.87660402	Eh
Kinetic Energy	812.44989415	Eh
Virial Ratio	2.00489484
Dispersion correction	-0.021490576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.40397	16.53346	-0.87051
y	14.84993	-14.37147	0.47846
z	1.62374	-1.16207	0.46167
μ [Debye]			2.78422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42670987	Eh
Final Single Point Energy	-816.44820045
CPCM Dielectric	-0.01636691	Eh
Nuclear Repulsion	1455.03903492	Eh
Dispersion correction	-0.021490576	Eh

Report data

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