Hydroprene_CONF482_octanol

Title:	Hydroprene_CONF482_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350784
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_CONF482_octanol
O	4.383445	-1.314576	0.160977
O	3.402331	-3.032499	1.201422
C	-3.616424	0.065089	-0.240249
C	-3.011224	0.906761	0.885182
C	-2.152019	2.094106	0.456100
C	-2.894310	3.127130	-0.383286
C	-2.074089	4.366105	-0.752373
C	-2.551397	-0.488495	-1.204444
C	-4.487636	-1.044707	0.339465
C	-2.841322	5.228853	-1.748103
C	-1.687758	5.191850	0.470326
C	-1.515543	-1.327902	-0.535712
C	-0.203930	-1.066530	-0.562146
C	0.830789	-1.861111	0.096093
C	0.390100	-3.061889	0.870812
C	2.104945	-1.434536	-0.044072
C	3.318473	-2.037176	0.515126
C	5.681453	-1.744588	0.589511
C	6.248640	-2.828701	-0.298594
H	-4.269404	0.705707	-0.842181
H	-2.413338	0.254353	1.531386
H	-3.827985	1.276643	1.514622
H	-1.271358	1.746390	-0.093470
H	-1.764590	2.565503	1.363289
H	-3.241213	2.657584	-1.309544
H	-3.799767	3.445560	0.148523
H	-1.151726	4.027489	-1.240342
H	-2.071840	0.331470	-1.744844
H	-3.063899	-1.095569	-1.959564
H	-3.923732	-1.712876	0.994252
H	-5.302727	-0.627999	0.934407
H	-4.936743	-1.654749	-0.447086
H	-2.266485	6.108447	-2.045542
H	-3.782003	5.583505	-1.318175
H	-3.084986	4.674319	-2.656821
H	-1.071749	4.632835	1.175997
H	-1.119164	6.078834	0.182962
H	-2.576622	5.533743	1.007989
H	-1.876783	-2.199491	0.001989
H	0.141268	-0.192408	-1.108147
H	-0.309834	-2.766049	1.654883
H	1.209278	-3.597492	1.334015
H	-0.144798	-3.756008	0.219574
H	2.273725	-0.541476	-0.635418
H	5.653255	-2.061988	1.633282
H	6.298539	-0.848509	0.534541
H	6.294245	-2.507226	-1.339564
H	7.266311	-3.055226	0.022374
H	5.672658	-3.751999	-0.245479

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	1.432961
O1	C17	1.334817
O2	C17	1.211900
C3	H20	1.095033
C3	C8	1.539614
C3	C4	1.530122
C3	C9	1.525361
C4	H22	1.095493
C4	H21	1.095757
C4	C5	1.527132
C5	H24	1.093302
C5	C6	1.524042
C5	H23	1.094759
C6	C7	1.531028
C6	H26	1.097302
C6	H25	1.094883
C7	C11	1.525155
C7	C10	1.524618
C7	H27	1.097054
C8	H29	1.096085
C8	H28	1.092863
C8	C12	1.491576
C9	H30	1.092329
C9	H31	1.091776
C9	H32	1.092021
C10	H35	1.092084
C10	H33	1.092059
C10	H34	1.093388
C11	H37	1.092070
C11	H36	1.090842
C11	H38	1.093641
C12	C13	1.337663
C12	H39	1.085948
C13	H40	1.086908
C13	C14	1.461260
C14	C15	1.495414
C14	C16	1.350957
C15	H42	1.082811
C15	H41	1.091877
C15	H43	1.091800
C16	H44	1.084312
C16	C17	1.465786
C18	H46	1.089392
C18	H45	1.091328
C18	C19	1.511864
C19	H47	1.090433
C19	H48	1.090866
C19	H49	1.089521

Solvation input


CPCM Dielectric	-0.01653979Eh
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	-816.42752839	Eh
Nuclear Repulsion	1411.19073938	Eh
Electronic Energy	-2227.61826777	Eh
One Electron Energy	-3907.64556796	Eh
Two Electron Energy	1680.02730019	Eh
Potential Energy	-1628.86670047	Eh
Kinetic Energy	812.43917208	Eh
Virial Ratio	2.00490911
Dispersion correction	-0.020105321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.98891	20.31349	-0.67542
y	18.11351	-17.42303	0.69048
z	-2.59271	2.00302	-0.58968
μ [Debye]			2.87647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42752839	Eh
Final Single Point Energy	-816.44763371
CPCM Dielectric	-0.01653979	Eh
Nuclear Repulsion	1411.19073938	Eh
Dispersion correction	-0.020105321	Eh

Report data

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