Hydroprene_CONF484_octanol

Title:	Hydroprene_CONF484_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350782
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_CONF484_octanol
O	4.327297	-1.628338	-0.282415
O	3.385834	-3.179557	1.023148
C	-3.618528	0.104225	-0.064028
C	-2.893843	0.999565	0.943225
C	-2.031038	2.117284	0.361760
C	-2.799916	3.119385	-0.491736
C	-1.960081	4.288293	-1.014256
C	-2.656777	-0.561421	-1.064619
C	-4.478633	-0.923878	0.663861
C	-2.756609	5.104211	-2.026296
C	-1.457226	5.190371	0.108300
C	-1.603968	-1.397976	-0.419276
C	-0.290410	-1.206896	-0.582920
C	0.766558	-1.995143	0.046771
C	0.350326	-3.095576	0.969997
C	2.037451	-1.650560	-0.254306
C	3.274757	-2.253983	0.248780
C	5.642336	-2.037605	0.111575
C	6.059496	-1.425676	1.429906
H	-4.295434	0.726020	-0.659387
H	-2.266733	0.371669	1.586077
H	-3.643204	1.445542	1.606493
H	-1.211180	1.694978	-0.228584
H	-1.553982	2.634748	1.198617
H	-3.238404	2.600467	-1.350587
H	-3.645910	3.516887	0.083134
H	-1.087680	3.870887	-1.532291
H	-2.188977	0.196573	-1.698039
H	-3.251545	-1.195283	-1.732459
H	-5.008921	-1.571693	-0.037378
H	-3.887771	-1.563936	1.322800
H	-5.229532	-0.432170	1.285514
H	-3.649240	5.538634	-1.568250
H	-3.085138	4.491175	-2.868259
H	-2.164726	5.927123	-2.432531
H	-2.292158	5.616801	0.671014
H	-0.819106	4.660710	0.816843
H	-0.871618	6.022499	-0.288015
H	-1.953026	-2.205872	0.216733
H	0.040294	-0.398898	-1.230287
H	-0.266198	-2.695588	1.777288
H	1.186178	-3.622996	1.412081
H	-0.265630	-3.822411	0.436856
H	2.184016	-0.826283	-0.943159
H	6.290124	-1.686639	-0.691048
H	5.711804	-3.126382	0.139810
H	5.458704	-1.786668	2.264074
H	7.098558	-1.689258	1.632287
H	5.993881	-0.337493	1.400700

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	1.432500
O1	C17	1.334706
O2	C17	1.211887
C3	C4	1.530151
C3	C8	1.539231
C3	H20	1.095118
C3	C9	1.525319
C4	H22	1.095610
C4	C5	1.527033
C4	H21	1.095801
C5	H24	1.093472
C5	C6	1.524413
C5	H23	1.094996
C6	C7	1.531240
C6	H26	1.097356
C6	H25	1.095067
C7	C10	1.524600
C7	H27	1.097120
C7	C11	1.525365
C8	H28	1.092983
C8	C12	1.491542
C8	H29	1.096148
C9	H30	1.092065
C9	H31	1.092242
C9	H32	1.091823
C10	H34	1.092083
C10	H35	1.092033
C10	H33	1.093307
C11	H37	1.090766
C11	H38	1.091989
C11	H36	1.093435
C12	H39	1.085838
C12	C13	1.337432
C13	H40	1.086881
C13	C14	1.461173
C14	C16	1.350760
C14	C15	1.495509
C15	H41	1.091701
C15	H42	1.082709
C15	H43	1.091756
C16	H44	1.084174
C16	C17	1.465654
C18	H45	1.089500
C18	H46	1.091356
C18	C19	1.512110
C19	H49	1.090551
C19	H48	1.090909
C19	H47	1.089542

Solvation input


CPCM Dielectric	-0.01658910Eh
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	-816.42741844	Eh
Nuclear Repulsion	1412.85515190	Eh
Electronic Energy	-2229.28257034	Eh
One Electron Energy	-3910.96567584	Eh
Two Electron Energy	1681.68310549	Eh
Potential Energy	-1628.86722673	Eh
Kinetic Energy	812.43980829	Eh
Virial Ratio	2.00490819
Dispersion correction	-0.020098064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.46795	19.76558	-0.70237
y	21.09530	-20.34240	0.75290
z	0.56080	-1.05184	-0.49104
μ [Debye]			2.89955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42741844	Eh
Final Single Point Energy	-816.4475165
CPCM Dielectric	-0.0165891	Eh
Nuclear Repulsion	1412.8551519	Eh
Dispersion correction	-0.020098064	Eh

Report data

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