Hydroprene_CONF997_octanol

Title:	Hydroprene_CONF997_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350715
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_CONF997_octanol
O	3.474299	-2.077011	-0.807637
O	3.838488	-1.428923	1.295602
C	-3.292076	-0.749490	-1.098362
C	-2.549432	0.549283	-1.428177
C	-2.705846	1.679046	-0.416473
C	-1.888794	2.906867	-0.803283
C	-1.969052	4.076365	0.179810
C	-2.859189	-1.356969	0.247613
C	-4.806276	-0.575904	-1.127484
C	-1.362115	3.729305	1.535396
C	-1.284596	5.306631	-0.405868
C	-1.384351	-1.547402	0.351996
C	-0.614627	-0.938581	1.258373
C	0.841081	-1.061322	1.410853
C	1.318626	-0.678249	2.776333
C	1.613569	-1.452493	0.377646
C	3.066945	-1.636698	0.383746
C	4.875723	-2.302227	-1.001458
C	5.073442	-2.774184	-2.420121
H	-3.026992	-1.470573	-1.880506
H	-2.884583	0.898147	-2.411083
H	-1.482673	0.328411	-1.542529
H	-2.398084	1.329342	0.572215
H	-3.759271	1.962885	-0.324262
H	-0.836720	2.619070	-0.921835
H	-2.218295	3.251271	-1.790120
H	-3.027823	4.319398	0.332267
H	-3.353021	-2.329100	0.354700
H	-3.215608	-0.736233	1.074188
H	-5.138000	-0.152990	-2.077854
H	-5.316615	-1.532671	-0.998828
H	-5.156920	0.086039	-0.333095
H	-0.310408	3.447496	1.432080
H	-1.877014	2.900771	2.024147
H	-1.406867	4.580480	2.218044
H	-0.224092	5.116097	-0.590938
H	-1.735332	5.602405	-1.355477
H	-1.349878	6.162648	0.268921
H	-0.938580	-2.226330	-0.371369
H	-1.099830	-0.301621	1.994071
H	1.087896	0.375904	2.952651
H	2.378828	-0.826380	2.937207
H	0.767500	-1.240663	3.533251
H	1.138085	-1.651197	-0.575475
H	5.233854	-3.050500	-0.290464
H	5.429525	-1.377805	-0.820927
H	4.736042	-2.031396	-3.143810
H	6.135441	-2.948362	-2.594529
H	4.547892	-3.710097	-2.612581

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	1.432577
O1	C17	1.333869
O2	C17	1.212407
C3	H20	1.096348
C3	C9	1.524396
C3	C4	1.532028
C3	C8	1.538854
C4	H21	1.095507
C4	H22	1.095370
C4	C5	1.524590
C5	H24	1.094884
C5	C6	1.524710
C5	H23	1.092938
C6	C7	1.529915
C6	H26	1.095916
C6	H25	1.097151
C7	H27	1.096952
C7	C10	1.525266
C7	C11	1.524813
C8	H29	1.093423
C8	C12	1.490741
C8	H28	1.095617
C9	H31	1.091971
C9	H30	1.091833
C9	H32	1.091867
C10	H34	1.091085
C10	H35	1.092021
C10	H33	1.093699
C11	H38	1.091956
C11	H36	1.093262
C11	H37	1.091972
C12	H39	1.087618
C12	C13	1.335911
C13	C14	1.468809
C13	H40	1.087378
C14	C15	1.496439
C14	C16	1.348061
C15	H41	1.093418
C15	H42	1.082521
C15	H43	1.092234
C16	H44	1.083516
C16	C17	1.465016
C18	H46	1.092632
C18	C19	1.508125
C18	H45	1.092558
C19	H48	1.090228
C19	H49	1.090494
C19	H47	1.090550

Solvation input


CPCM Dielectric	-0.01719464Eh
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	-816.42573633	Eh
Nuclear Repulsion	1435.90830779	Eh
Electronic Energy	-2252.33404412	Eh
One Electron Energy	-3957.14722094	Eh
Two Electron Energy	1704.81317682	Eh
Potential Energy	-1628.86356680	Eh
Kinetic Energy	812.43783046	Eh
Virial Ratio	2.00490857
Dispersion correction	-0.020230294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.24656	17.06750	-1.17906
y	16.31323	-16.45826	-0.14503
z	-4.70004	3.96496	-0.73509
μ [Debye]			3.55086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42573633	Eh
Final Single Point Energy	-816.44596663
CPCM Dielectric	-0.01719464	Eh
Nuclear Repulsion	1435.90830779	Eh
Dispersion correction	-0.020230294	Eh

Report data

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