Hydroprene_CONF383_octanol

Title:	Hydroprene_CONF383_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350809
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_CONF383_octanol
O	4.140337	-1.376492	0.812975
O	3.519670	-2.747521	-0.832805
C	-3.911037	-0.459019	-0.196426
C	-3.206754	0.644913	-0.991733
C	-2.685846	1.821704	-0.174326
C	-1.973782	2.851727	-1.043638
C	-1.378217	4.036695	-0.281133
C	-2.986474	-1.131243	0.831185
C	-5.183931	0.033509	0.482777
C	-0.518165	4.887400	-1.208770
C	-2.451680	4.894831	0.380681
C	-1.762656	-1.713406	0.212750
C	-0.509962	-1.411011	0.570536
C	0.696163	-1.973905	-0.032466
C	0.515184	-2.945244	-1.155059
C	1.879827	-1.568144	0.476743
C	3.222591	-1.980228	0.057365
C	5.521051	-1.653867	0.547283
C	6.347491	-0.879857	1.543344
H	-4.201947	-1.230103	-0.919775
H	-3.903238	1.019764	-1.749725
H	-2.373342	0.205029	-1.550308
H	-1.988484	1.468490	0.592732
H	-3.514720	2.292540	0.360999
H	-1.169662	2.347258	-1.591549
H	-2.665305	3.230018	-1.806689
H	-0.728721	3.636385	0.507282
H	-3.550146	-1.937997	1.314063
H	-2.715201	-0.427710	1.622872
H	-4.973362	0.748689	1.280345
H	-5.849822	0.522803	-0.231039
H	-5.736858	-0.795150	0.929726
H	-1.114392	5.310129	-2.021751
H	0.284312	4.300960	-1.661089
H	-0.054588	5.719898	-0.675443
H	-3.146141	5.296226	-0.362558
H	-3.038940	4.337624	1.112016
H	-2.009667	5.743885	0.906203
H	-1.938477	-2.426218	-0.588476
H	-0.355065	-0.693981	1.372507
H	-0.063666	-3.807556	-0.818271
H	1.450477	-3.306452	-1.563569
H	-0.053550	-2.483151	-1.964164
H	1.858405	-0.856291	1.294391
H	5.768500	-1.357141	-0.474790
H	5.709661	-2.726074	0.638822
H	6.187579	0.195165	1.454252
H	6.129632	-1.180456	2.568747
H	7.404197	-1.074393	1.358720

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	1.333305
O1	C18	1.433143
O2	C17	1.212187
C3	C4	1.532055
C3	H20	1.096555
C3	C9	1.524519
C3	C8	1.537103
C4	H22	1.095481
C4	C5	1.524577
C4	H21	1.095516
C5	H24	1.093294
C5	H23	1.095195
C5	C6	1.524364
C6	H25	1.096040
C6	H26	1.097067
C6	C7	1.529791
C7	C11	1.525358
C7	C10	1.524434
C7	H27	1.097129
C8	C12	1.489666
C8	H28	1.096243
C8	H29	1.093305
C9	H30	1.091758
C9	H32	1.091864
C9	H31	1.091949
C10	H35	1.091968
C10	H34	1.092004
C10	H33	1.093218
C11	H38	1.091990
C11	H37	1.090965
C11	H36	1.093526
C12	H39	1.086728
C12	C13	1.337421
C13	C14	1.461232
C13	H40	1.086868
C14	C15	1.495482
C14	C16	1.350924
C15	H43	1.091622
C15	H41	1.091822
C15	H42	1.082647
C16	C17	1.465847
C16	H44	1.084316
C18	H45	1.092662
C18	H46	1.092511
C18	C19	1.508056
C19	H47	1.090496
C19	H49	1.090210
C19	H48	1.090538

Solvation input


CPCM Dielectric	-0.01694839Eh
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	-816.42999275	Eh
Nuclear Repulsion	1409.47560989	Eh
Electronic Energy	-2225.90560264	Eh
One Electron Energy	-3904.23439764	Eh
Two Electron Energy	1678.32879500	Eh
Potential Energy	-1628.87238089	Eh
Kinetic Energy	812.44238814	Eh
Virial Ratio	2.00490817
Dispersion correction	-0.019385899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.11957	18.26867	-0.85090
y	20.88298	-20.39564	0.48733
z	-0.54445	1.13016	0.58571
μ [Debye]			2.90318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42999275	Eh
Final Single Point Energy	-816.44937865
CPCM Dielectric	-0.01694839	Eh
Nuclear Repulsion	1409.47560989	Eh
Dispersion correction	-0.019385899	Eh

Report data

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