Hydroprene_CONF715_octanol

Title:	Hydroprene_CONF715_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350744
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_CONF715_octanol
O	3.885780	-1.010807	-0.314823
O	3.538228	-2.923385	0.789174
C	-3.232029	-0.228174	-0.678141
C	-2.824681	0.870459	0.309552
C	-2.402130	2.175750	-0.354877
C	-1.940964	3.224421	0.650354
C	-1.364390	4.498447	0.029957
C	-3.220382	-1.606404	-0.017943
C	-4.608243	0.045588	-1.276636
C	-2.393564	5.249591	-0.807492
C	-0.793614	5.408342	1.112303
C	-1.890381	-2.184034	0.346108
C	-0.692442	-1.700747	-0.000630
C	0.595088	-2.286079	0.367238
C	0.583918	-3.551804	1.163040
C	1.695764	-1.614978	-0.037788
C	3.099944	-1.955184	0.206756
C	5.306551	-1.144621	-0.187511
C	5.894758	-2.068464	-1.229541
H	-2.510270	-0.236181	-1.504004
H	-1.999296	0.520261	0.936204
H	-3.660249	1.057057	0.994897
H	-3.225628	2.570470	-0.956096
H	-1.585484	1.968411	-1.056489
H	-2.774694	3.492289	1.310845
H	-1.178196	2.775675	1.296759
H	-0.539997	4.203580	-0.631162
H	-3.718243	-2.333917	-0.672093
H	-3.841890	-1.584136	0.885810
H	-5.385292	0.012317	-0.508510
H	-4.658180	1.027225	-1.749963
H	-4.865822	-0.693389	-2.037934
H	-3.256569	5.540444	-0.202165
H	-2.764204	4.654002	-1.643099
H	-1.968073	6.162461	-1.229669
H	-1.574948	5.741154	1.800683
H	-0.030507	4.898347	1.704237
H	-0.332783	6.301075	0.684581
H	-1.944484	-3.093509	0.937349
H	-0.634514	-0.792122	-0.591576
H	0.061274	-3.396634	2.109148
H	1.575393	-3.927376	1.383815
H	0.036556	-4.329683	0.627345
H	1.544690	-0.703697	-0.605739
H	5.570711	-1.466454	0.821298
H	5.688375	-0.133019	-0.320787
H	5.636555	-1.744657	-2.238456
H	6.982394	-2.051404	-1.145115
H	5.569184	-3.100464	-1.101657

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	1.432726
O1	C17	1.334703
O2	C17	1.211906
C3	C8	1.528239
C3	H20	1.096836
C3	C9	1.525486
C3	C4	1.532470
C4	H21	1.093888
C4	C5	1.524401
C4	H22	1.096672
C5	C6	1.524098
C5	H23	1.093351
C5	H24	1.096430
C6	C7	1.529860
C6	H25	1.096862
C6	H26	1.095914
C7	C11	1.524850
C7	H27	1.097109
C7	C10	1.524709
C8	H29	1.097059
C8	C12	1.495022
C8	H28	1.097749
C9	H31	1.090937
C9	H30	1.093128
C9	H32	1.091791
C10	H35	1.092066
C10	H34	1.091027
C10	H33	1.093524
C11	H38	1.091917
C11	H37	1.092160
C11	H36	1.093213
C12	H39	1.086111
C12	C13	1.337479
C13	C14	1.461395
C13	H40	1.085436
C14	C16	1.351262
C14	C15	1.495154
C15	H42	1.082967
C15	H41	1.091950
C15	H43	1.091636
C16	H44	1.084355
C16	C17	1.465354
C18	H45	1.091354
C18	H46	1.089445
C18	C19	1.511721
C19	H47	1.090610
C19	H48	1.091041
C19	H49	1.089668

Solvation input


CPCM Dielectric	-0.01655534Eh
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	-816.42735194	Eh
Nuclear Repulsion	1405.67067180	Eh
Electronic Energy	-2222.09802375	Eh
One Electron Energy	-3896.67792098	Eh
Two Electron Energy	1674.57989723	Eh
Potential Energy	-1628.86467417	Eh
Kinetic Energy	812.43732222	Eh
Virial Ratio	2.00491118
Dispersion correction	-0.019142104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.50442	17.58320	-0.92122
y	20.36414	-19.82623	0.53791
z	-2.52735	2.11590	-0.41146
μ [Debye]			2.90620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42735194	Eh
Final Single Point Energy	-816.44649405
CPCM Dielectric	-0.01655534	Eh
Nuclear Repulsion	1405.6706718	Eh
Dispersion correction	-0.019142104	Eh

Report data

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