Hydroprene_CONF336_octanol

Title:	Hydroprene_CONF336_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350824
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_CONF336_octanol
O	4.024511	-0.739993	0.553626
O	3.462950	-2.312300	-0.932028
C	-4.015149	-0.424320	-0.125397
C	-3.303215	0.612147	-1.000328
C	-2.669805	1.782594	-0.255127
C	-1.866256	2.682030	-1.188673
C	-1.106612	3.829321	-0.514248
C	-3.073618	-1.075534	0.902864
C	-5.238670	0.150125	0.578080
C	-2.040163	4.805874	0.192602
C	-0.023931	3.325054	0.435879
C	-1.841197	-1.635616	0.281078
C	-0.600262	-1.235538	0.578837
C	0.622170	-1.732721	-0.046751
C	0.477754	-2.789021	-1.094933
C	1.784521	-1.185151	0.370431
C	3.138850	-1.501890	-0.091354
C	5.418263	-0.914375	0.269617
C	6.012792	-2.086135	1.018158
H	-4.360772	-1.219447	-0.796491
H	-4.018958	0.997216	-1.734827
H	-2.526664	0.107086	-1.585092
H	-2.014864	1.404128	0.534461
H	-3.446397	2.365588	0.248066
H	-1.144873	2.064702	-1.735933
H	-2.537454	3.100034	-1.947379
H	-0.603395	4.381099	-1.316545
H	-3.622032	-1.884023	1.399100
H	-2.807702	-0.357605	1.683238
H	-5.789097	-0.627419	1.111814
H	-4.965472	0.913893	1.308751
H	-5.927703	0.607262	-0.135097
H	-2.824835	5.167046	-0.476174
H	-1.494149	5.679233	0.555396
H	-2.528505	4.350675	1.057016
H	-0.446032	2.825241	1.310451
H	0.643952	2.614659	-0.057244
H	0.590788	4.149154	0.803906
H	-1.998506	-2.397626	-0.477519
H	-0.470420	-0.466935	1.336301
H	-0.047894	-3.655343	-0.689222
H	1.424573	-3.125833	-1.497680
H	-0.128591	-2.414052	-1.922029
H	1.733602	-0.421354	1.138492
H	5.882326	0.016610	0.593371
H	5.580299	-1.007182	-0.805626
H	5.587976	-3.038664	0.702970
H	7.086081	-2.123601	0.826392
H	5.872196	-1.983064	2.094623

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	1.433044
O1	C17	1.334497
O2	C17	1.211832
C3	C4	1.531868
C3	H20	1.096380
C3	C9	1.523769
C3	C8	1.538792
C4	H22	1.095476
C4	C5	1.525280
C4	H21	1.095470
C5	H24	1.093700
C5	H23	1.093450
C5	C6	1.525183
C6	C7	1.532379
C6	H26	1.095842
C6	H25	1.095893
C7	H27	1.096069
C7	C11	1.526180
C7	C10	1.524733
C8	C12	1.489688
C8	H28	1.095747
C8	H29	1.093214
C9	H31	1.091723
C9	H30	1.091978
C9	H32	1.091953
C10	H34	1.092020
C10	H35	1.092198
C10	H33	1.092436
C11	H37	1.092657
C11	H38	1.092000
C11	H36	1.092181
C12	H39	1.086681
C12	C13	1.337401
C13	C14	1.460442
C13	H40	1.086904
C14	C16	1.350901
C14	C15	1.495096
C15	H42	1.082642
C15	H43	1.091945
C15	H41	1.091522
C16	H44	1.084388
C16	C17	1.465529
C18	H46	1.091337
C18	H45	1.089451
C18	C19	1.512217
C19	H49	1.090490
C19	H48	1.090930
C19	H47	1.089552

Solvation input


CPCM Dielectric	-0.01634709Eh
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	-816.42701065	Eh
Nuclear Repulsion	1447.97194676	Eh
Electronic Energy	-2264.39895741	Eh
One Electron Energy	-3981.34096460	Eh
Two Electron Energy	1716.94200719	Eh
Potential Energy	-1628.87730305	Eh
Kinetic Energy	812.45029240	Eh
Virial Ratio	2.00489472
Dispersion correction	-0.021165245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.03535	17.17183	-0.86352
y	15.13104	-14.66936	0.46169
z	1.51017	-1.02420	0.48597
μ [Debye]			2.77857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42701065	Eh
Final Single Point Energy	-816.44817589
CPCM Dielectric	-0.01634709	Eh
Nuclear Repulsion	1447.97194676	Eh
Dispersion correction	-0.021165245	Eh

Report data

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