Hydroprene_CONF128_octanol

Title:	Hydroprene_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350900
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_CONF128_octanol
O	3.876626	-0.959816	1.004927
O	3.413555	-2.483733	-0.563111
C	-4.068640	-0.471280	-0.259249
C	-3.269951	0.597947	-1.011768
C	-2.676271	1.709369	-0.152734
C	-1.804933	2.656933	-0.969574
C	-1.160947	3.793481	-0.173070
C	-3.228308	-1.200275	0.804135
C	-5.337774	0.088231	0.372624
C	-0.167907	3.276814	0.863176
C	-0.477793	4.778932	-1.114784
C	-1.961164	-1.759783	0.255362
C	-0.740664	-1.400719	0.667858
C	0.519868	-1.897913	0.122775
C	0.443541	-2.917961	-0.967666
C	1.652461	-1.379988	0.646022
C	3.034635	-1.690812	0.271233
C	5.284569	-1.092712	0.772230
C	5.751631	-0.262593	-0.402305
H	-4.370530	-1.219064	-1.001930
H	-3.917063	1.040260	-1.776802
H	-2.457388	0.110248	-1.561009
H	-2.084405	1.271915	0.655259
H	-3.474590	2.281484	0.331037
H	-1.013186	2.082081	-1.465856
H	-2.412088	3.087672	-1.773797
H	-1.957676	4.330065	0.356976
H	-3.833490	-2.018991	1.209179
H	-3.012331	-0.531497	1.641638
H	-5.942271	-0.705932	0.815684
H	-5.116217	0.806334	1.164726
H	-5.958359	0.596045	-0.368479
H	0.309991	4.100523	1.397587
H	0.624324	2.689901	0.389590
H	-0.641806	2.641891	1.613260
H	-1.180294	5.193421	-1.840926
H	-0.038751	5.616587	-0.568931
H	0.326871	4.296003	-1.675625
H	-2.072181	-2.486112	-0.545288
H	-0.658291	-0.667288	1.465713
H	-0.110497	-3.794301	-0.625836
H	1.414565	-3.246750	-1.316075
H	-0.105205	-2.514593	-1.821131
H	1.550519	-0.640407	1.432353
H	5.553989	-2.142722	0.646571
H	5.749058	-0.741466	1.692974
H	6.837066	-0.337673	-0.482008
H	5.327310	-0.603304	-1.346307
H	5.501384	0.790434	-0.269304

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	1.334770
O1	C18	1.433218
O2	C17	1.211790
C3	C4	1.532134
C3	C9	1.524145
C3	H20	1.096309
C3	C8	1.538953
C4	H21	1.095295
C4	C5	1.525010
C4	H22	1.095342
C5	H23	1.092943
C5	H24	1.094835
C5	C6	1.524577
C6	C7	1.529993
C6	H25	1.097093
C6	H26	1.095878
C7	H27	1.097109
C7	C10	1.525411
C7	C11	1.524676
C8	H29	1.093308
C8	H28	1.095720
C8	C12	1.489918
C9	H30	1.091977
C9	H32	1.091895
C9	H31	1.091872
C10	H33	1.092006
C10	H35	1.091024
C10	H34	1.093792
C11	H38	1.093274
C11	H37	1.091961
C11	H36	1.092058
C12	H39	1.086701
C12	C13	1.337423
C13	H40	1.086867
C13	C14	1.460568
C14	C15	1.495120
C14	C16	1.350852
C15	H43	1.091893
C15	H41	1.091686
C15	H42	1.082764
C16	H44	1.084292
C16	C17	1.465429
C18	H46	1.089446
C18	H45	1.091283
C18	C19	1.512209
C19	H49	1.090495
C19	H47	1.090944
C19	H48	1.089620

Solvation input


CPCM Dielectric	-0.01647194Eh
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	-816.42841731	Eh
Nuclear Repulsion	1446.77292511	Eh
Electronic Energy	-2263.20134242	Eh
One Electron Energy	-3978.92528196	Eh
Two Electron Energy	1715.72393954	Eh
Potential Energy	-1628.87456938	Eh
Kinetic Energy	812.44615207	Eh
Virial Ratio	2.00490157
Dispersion correction	-0.020694142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.07255	15.10750	-0.96505
y	18.22043	-17.66268	0.55775
z	-3.40668	3.79804	0.39135
μ [Debye]			3.00273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42841731	Eh
Final Single Point Energy	-816.44911145
CPCM Dielectric	-0.01647194	Eh
Nuclear Repulsion	1446.77292511	Eh
Dispersion correction	-0.020694142	Eh

Report data

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