Hydroprene_CONF141_octanol

Title:	Hydroprene_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350891
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_CONF141_octanol
O	4.071922	-0.825106	0.771749
O	3.544531	-2.377167	-0.747816
C	-4.007704	-0.527741	-0.079928
C	-3.361704	0.548380	-0.959023
C	-2.801707	1.757879	-0.218886
C	-2.156868	2.764452	-1.165459
C	-1.622246	4.029202	-0.490180
C	-3.030998	-1.124667	0.945938
C	-5.261459	-0.024293	0.626555
C	-0.507995	3.723356	0.505507
C	-1.139317	5.027986	-1.536001
C	-1.789869	-1.667239	0.325477
C	-0.554327	-1.262655	0.638932
C	0.680404	-1.767634	0.043994
C	0.556791	-2.815210	-1.015645
C	1.835074	-1.238622	0.503785
C	3.200709	-1.568647	0.086731
C	5.472764	-1.005724	0.530015
C	6.037696	-2.193801	1.275849
H	-4.310004	-1.341368	-0.749892
H	-4.104105	0.886644	-1.690076
H	-2.556900	0.092439	-1.546032
H	-2.066392	1.426914	0.519252
H	-3.596423	2.256703	0.345545
H	-1.337797	2.278449	-1.710045
H	-2.891472	3.055517	-1.924675
H	-2.450730	4.492173	0.060119
H	-3.547128	-1.938703	1.467928
H	-2.777174	-0.382724	1.707846
H	-5.765767	-0.833404	1.158849
H	-5.033124	0.751881	1.359476
H	-5.976156	0.394377	-0.084905
H	-0.117797	4.638911	0.954930
H	0.328185	3.216916	0.015463
H	-0.844717	3.084810	1.323454
H	-0.307659	4.619761	-2.116408
H	-1.932733	5.289855	-2.239118
H	-0.791979	5.954803	-1.074891
H	-1.935271	-2.432529	-0.432382
H	-0.438158	-0.493225	1.397716
H	-0.046829	-2.440459	-1.844676
H	0.037882	-3.691360	-0.622019
H	1.511159	-3.137951	-1.412601
H	1.767773	-0.480722	1.276263
H	5.931880	-0.083691	0.884866
H	5.668808	-1.080365	-0.541061
H	5.629339	-3.139736	0.921773
H	7.118257	-2.224496	1.128680
H	5.852105	-2.115115	2.347574

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	1.432975
O1	C17	1.334584
O2	C17	1.211770
C3	C4	1.532371
C3	H20	1.096461
C3	C9	1.524624
C3	C8	1.537100
C4	H22	1.095523
C4	C5	1.524561
C4	H21	1.095454
C5	C6	1.524797
C5	H24	1.094980
C5	H23	1.093194
C6	C7	1.530168
C6	H26	1.095797
C6	H25	1.097110
C7	H27	1.097067
C7	C11	1.524641
C7	C10	1.525283
C8	C12	1.489885
C8	H28	1.096138
C8	H29	1.093348
C9	H31	1.091676
C9	H30	1.091936
C9	H32	1.091903
C10	H35	1.090945
C10	H34	1.093536
C10	H33	1.092006
C11	H37	1.091997
C11	H36	1.093241
C11	H38	1.091905
C12	H39	1.086812
C12	C13	1.337350
C13	C14	1.460656
C13	H40	1.086863
C14	C16	1.350750
C14	C15	1.495169
C15	H41	1.091828
C15	H42	1.091717
C15	H43	1.082845
C16	H44	1.084280
C16	C17	1.465541
C18	H45	1.089427
C18	H46	1.091425
C18	C19	1.512264
C19	H49	1.090518
C19	H48	1.090969
C19	H47	1.089458

Solvation input


CPCM Dielectric	-0.01641468Eh
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	-816.42886703	Eh
Nuclear Repulsion	1428.95771176	Eh
Electronic Energy	-2245.38657878	Eh
One Electron Energy	-3943.30091740	Eh
Two Electron Energy	1697.91433862	Eh
Potential Energy	-1628.87463606	Eh
Kinetic Energy	812.44576903	Eh
Virial Ratio	2.00490260
Dispersion correction	-0.020155730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.82558	16.88696	-0.93862
y	15.82268	-15.38621	0.43648
z	-0.99315	1.54383	0.55069
μ [Debye]			2.98028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42886703	Eh
Final Single Point Energy	-816.44902276
CPCM Dielectric	-0.01641468	Eh
Nuclear Repulsion	1428.95771176	Eh
Dispersion correction	-0.020155730	Eh

Report data

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