Hydroprene_CONF1110_octanol

Title:	Hydroprene_CONF1110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350913
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_CONF1110_octanol
O	4.669496	-2.212508	0.823792
O	3.755997	-3.625695	-0.640549
C	-2.691853	0.477814	0.010011
C	-3.677962	1.403873	0.725870
C	-4.123243	2.641337	-0.051340
C	-2.976132	3.557401	-0.463861
C	-3.407403	4.855516	-1.151495
C	-2.259475	-0.640892	0.974835
C	-3.272056	-0.079587	-1.283193
C	-4.162780	5.787379	-0.209989
C	-2.196982	5.571461	-1.740848
C	-1.218587	-1.544901	0.403141
C	0.079847	-1.469510	0.715013
C	1.139065	-2.300541	0.147182
C	0.740017	-3.342681	-0.848383
C	2.396615	-2.053034	0.573711
C	3.631659	-2.729377	0.165922
C	5.971548	-2.750773	0.560914
C	6.957391	-2.017095	1.435206
H	-1.789323	1.047803	-0.236531
H	-3.226275	1.730696	1.669113
H	-4.564828	0.822684	1.003440
H	-4.828874	3.189390	0.579240
H	-4.689730	2.347530	-0.940909
H	-2.370698	3.804158	0.417632
H	-2.309282	3.015509	-1.142234
H	-4.077606	4.591179	-1.978973
H	-3.141645	-1.230009	1.249330
H	-1.883328	-0.183667	1.894087
H	-4.172006	-0.670012	-1.090020
H	-3.544758	0.715424	-1.978681
H	-2.562103	-0.722727	-1.806005
H	-3.541552	6.069901	0.644321
H	-5.074917	5.335419	0.182344
H	-4.456040	6.707943	-0.719039
H	-1.484494	5.850255	-0.959847
H	-1.667697	4.940320	-2.457698
H	-2.485721	6.487103	-2.260984
H	-1.556108	-2.278821	-0.321637
H	0.395762	-0.727583	1.443979
H	1.575848	-3.922023	-1.220008
H	0.242423	-2.877575	-1.701678
H	0.019207	-4.031870	-0.404182
H	2.532845	-1.265226	1.306195
H	6.219929	-2.623070	-0.495412
H	5.982357	-3.820956	0.780097
H	6.976898	-0.949245	1.214913
H	6.734909	-2.149515	2.494539
H	7.957654	-2.411395	1.254774

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	1.433239
O1	C17	1.333061
O2	C17	1.212123
C3	C8	1.539266
C3	C4	1.530507
C3	C9	1.523059
C3	H20	1.095550
C4	H21	1.095692
C4	H22	1.096064
C4	C5	1.527628
C5	H24	1.094789
C5	C6	1.524864
C5	H23	1.093576
C6	H26	1.094772
C6	H25	1.097483
C6	C7	1.530992
C7	C11	1.524806
C7	H27	1.097163
C7	C10	1.524925
C8	H29	1.093419
C8	H28	1.095733
C8	C12	1.492486
C9	H31	1.090923
C9	H32	1.091327
C9	H30	1.093539
C10	H33	1.093430
C10	H34	1.090957
C10	H35	1.092049
C11	H38	1.091930
C11	H36	1.093310
C11	H37	1.091950
C12	C13	1.337490
C12	H39	1.085294
C13	H40	1.087037
C13	C14	1.461160
C14	C15	1.495475
C14	C16	1.350784
C15	H41	1.082754
C15	H42	1.091804
C15	H43	1.091725
C16	H44	1.084312
C16	C17	1.465969
C18	H46	1.092451
C18	H45	1.092623
C18	C19	1.508163
C19	H48	1.090514
C19	H47	1.090511
C19	H49	1.090208

Solvation input


CPCM Dielectric	-0.01695427Eh
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	-816.42883102	Eh
Nuclear Repulsion	1363.21552269	Eh
Electronic Energy	-2179.64435370	Eh
One Electron Energy	-3811.63658020	Eh
Two Electron Energy	1631.99222650	Eh
Potential Energy	-1628.86812309	Eh
Kinetic Energy	812.43929207	Eh
Virial Ratio	2.00491057
Dispersion correction	-0.018682964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.22381	22.50830	-0.71551
y	25.25448	-24.45790	0.79658
z	-3.23686	3.71815	0.48129
μ [Debye]			2.98392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42883102	Eh
Final Single Point Energy	-816.44751398
CPCM Dielectric	-0.01695427	Eh
Nuclear Repulsion	1363.21552269	Eh
Dispersion correction	-0.018682964	Eh

Report data

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