Hydroprene_CONF27_octanol

Title:	Hydroprene_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350844
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_CONF27_octanol
O	3.521686	-0.566169	1.181947
O	3.255278	-1.085453	-0.976098
C	-4.208553	-0.324790	0.159792
C	-3.406416	0.908213	0.600028
C	-2.477644	1.484157	-0.468359
C	-1.418535	2.405371	0.122942
C	-0.518596	3.107216	-0.895282
C	-3.448310	-1.632709	0.459850
C	-5.570453	-0.371650	0.842806
C	0.444122	4.053170	-0.185269
C	0.255500	2.120318	-1.763574
C	-2.118019	-1.715712	-0.204938
C	-0.948448	-1.598070	0.433096
C	0.358036	-1.540317	-0.216859
C	0.415919	-1.831811	-1.682596
C	1.404403	-1.177235	0.557116
C	2.790883	-0.958960	0.136456
C	4.916810	-0.305184	0.988444
C	5.744774	-1.569395	1.033484
H	-4.375422	-0.266341	-0.922645
H	-2.825189	0.651581	1.494044
H	-4.094723	1.697039	0.919687
H	-3.075135	2.028008	-1.208385
H	-1.992817	0.673680	-1.015288
H	-1.910927	3.166134	0.739855
H	-0.789645	1.824618	0.809966
H	-1.158637	3.707117	-1.554114
H	-4.065557	-2.474602	0.129041
H	-3.331552	-1.727827	1.543861
H	-6.168148	0.506644	0.592536
H	-6.141271	-1.253949	0.545839
H	-5.465985	-0.398097	1.930472
H	-0.087964	4.790170	0.420173
H	1.066709	4.600583	-0.895902
H	1.114383	3.504109	0.481493
H	0.916004	2.643119	-2.458627
H	0.880573	1.461690	-1.153454
H	-0.403393	1.490274	-2.362537
H	-2.134818	-1.831518	-1.284921
H	-0.954279	-1.463205	1.511335
H	-0.111643	-2.760226	-1.905531
H	1.426912	-1.916671	-2.061210
H	-0.087183	-1.041468	-2.245063
H	1.212814	-0.992748	1.608192
H	5.188878	0.356082	1.810440
H	5.077931	0.240888	0.057511
H	5.595383	-2.108318	1.969733
H	5.519007	-2.242056	0.206471
H	6.801458	-1.306412	0.967440

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	C17	1.334694
O1	C18	1.432455
O2	C17	1.212204
C3	C8	1.542289
C3	H20	1.096782
C3	C9	1.524295
C3	C4	1.535424
C4	H21	1.096791
C4	H22	1.094621
C4	C5	1.528326
C5	C6	1.523149
C5	H24	1.091358
C5	H23	1.095631
C6	H25	1.096263
C6	H26	1.097624
C6	C7	1.529463
C7	H27	1.097084
C7	C10	1.525049
C7	C11	1.525491
C8	H29	1.094422
C8	H28	1.095086
C8	C12	1.489465
C9	H30	1.091455
C9	H32	1.092991
C9	H31	1.092005
C10	H34	1.091913
C10	H33	1.092174
C10	H35	1.093293
C11	H38	1.090803
C11	H37	1.093962
C11	H36	1.092101
C12	H39	1.086304
C12	C13	1.337469
C13	H40	1.086656
C13	C14	1.460369
C14	C15	1.495561
C14	C16	1.351203
C15	H42	1.082893
C15	H41	1.090860
C15	H43	1.092759
C16	C17	1.465239
C16	H44	1.084206
C18	H46	1.091234
C18	H45	1.089482
C18	C19	1.511880
C19	H48	1.089676
C19	H47	1.090559
C19	H49	1.090918

Solvation input


CPCM Dielectric	-0.01645384Eh
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	-816.42567413	Eh
Nuclear Repulsion	1491.19886437	Eh
Electronic Energy	-2307.62453850	Eh
One Electron Energy	-4067.92263644	Eh
Two Electron Energy	1760.29809794	Eh
Potential Energy	-1628.86972327	Eh
Kinetic Energy	812.44404913	Eh
Virial Ratio	2.00490080
Dispersion correction	-0.023081152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.43139	12.42450	-1.00689
y	11.04461	-10.92440	0.12021
z	-1.34564	1.87262	0.52698
μ [Debye]			2.90476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42567413	Eh
Final Single Point Energy	-816.44875529
CPCM Dielectric	-0.01645384	Eh
Nuclear Repulsion	1491.19886437	Eh
Dispersion correction	-0.023081152	Eh

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