Hydroprene_CONF386_octanol

Title:	Hydroprene_CONF386_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350808
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_CONF386_octanol
O	4.100534	-1.302217	0.778968
O	3.488483	-2.727898	-0.822634
C	-3.931312	-0.462317	-0.215169
C	-3.199466	0.633355	-0.996931
C	-2.663663	1.794351	-0.166559
C	-1.910018	2.808828	-1.019132
C	-1.282131	3.965608	-0.239374
C	-3.030034	-1.151330	0.822704
C	-5.204669	0.047253	0.450231
C	-0.393032	4.802139	-1.152425
C	-2.331828	4.846223	0.430550
C	-1.801158	-1.736314	0.217421
C	-0.551574	-1.422068	0.575973
C	0.659942	-1.980370	-0.020342
C	0.487396	-2.974222	-1.124336
C	1.840088	-1.546365	0.473473
C	3.186253	-1.942629	0.049865
C	5.482927	-1.561556	0.502503
C	6.308326	-0.756929	1.474794
H	-4.224657	-1.226412	-0.944859
H	-3.881059	1.025874	-1.759427
H	-2.368935	0.181367	-1.549964
H	-1.988840	1.421216	0.611152
H	-3.489428	2.284053	0.356510
H	-1.117868	2.283501	-1.564926
H	-2.581477	3.217092	-1.784596
H	-0.648252	3.535310	0.545868
H	-3.608658	-1.956696	1.289681
H	-2.765590	-0.455623	1.623499
H	-4.992575	0.755745	1.253377
H	-5.853563	0.550113	-0.269756
H	-5.776420	-0.774198	0.886721
H	-0.973270	5.254436	-1.961015
H	0.392513	4.197675	-1.610733
H	0.094384	5.612353	-0.606196
H	-3.012366	5.276831	-0.309209
H	-2.936973	4.296979	1.153289
H	-1.866688	5.675266	0.967934
H	-1.969871	-2.458624	-0.576724
H	-0.403921	-0.695497	1.370736
H	-0.080842	-2.530744	-1.944271
H	-0.088742	-3.832095	-0.772290
H	1.425693	-3.338752	-1.522756
H	1.812623	-0.818601	1.276837
H	5.713531	-1.278484	-0.527435
H	5.690747	-2.628690	0.609851
H	6.108247	-1.043774	2.507709
H	7.365722	-0.937605	1.280030
H	6.129946	0.313681	1.369746

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	1.333277
O1	C18	1.433422
O2	C17	1.212124
C3	C4	1.532073
C3	H20	1.096513
C3	C9	1.524420
C3	C8	1.537602
C4	H22	1.095409
C4	C5	1.524636
C4	H21	1.095464
C5	H24	1.093296
C5	H23	1.095194
C5	C6	1.524475
C6	H25	1.096066
C6	H26	1.097029
C6	C7	1.529838
C7	C11	1.525170
C7	C10	1.524449
C7	H27	1.097071
C8	C12	1.489533
C8	H28	1.096124
C8	H29	1.093257
C9	H30	1.091782
C9	H32	1.091881
C9	H31	1.091931
C10	H35	1.091965
C10	H34	1.092018
C10	H33	1.093191
C11	H38	1.091993
C11	H37	1.090973
C11	H36	1.093526
C12	H39	1.086675
C12	C13	1.337449
C13	C14	1.461186
C13	H40	1.086902
C14	C15	1.495432
C14	C16	1.350910
C15	H41	1.091724
C15	H42	1.091704
C15	H43	1.082600
C16	C17	1.465820
C16	H44	1.084338
C18	H45	1.092740
C18	H46	1.092469
C18	C19	1.507998
C19	H49	1.090440
C19	H48	1.090258
C19	H47	1.090516

Solvation input


CPCM Dielectric	-0.01693603Eh
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	-816.42992418	Eh
Nuclear Repulsion	1413.54445713	Eh
Electronic Energy	-2229.97438132	Eh
One Electron Energy	-3912.37220398	Eh
Two Electron Energy	1682.39782266	Eh
Potential Energy	-1628.87365188	Eh
Kinetic Energy	812.44372769	Eh
Virial Ratio	2.00490643
Dispersion correction	-0.019481048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.68771	17.83262	-0.85509
y	20.70288	-20.20336	0.49952
z	-0.50706	1.06839	0.56134
μ [Debye]			2.89341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42992418	Eh
Final Single Point Energy	-816.44940523
CPCM Dielectric	-0.01693603	Eh
Nuclear Repulsion	1413.54445713	Eh
Dispersion correction	-0.019481048	Eh

Report data

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