Hydroprene_CONF134_octanol

Title:	Hydroprene_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350895
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_CONF134_octanol
O	3.431476	-0.596887	0.935741
O	3.188004	-1.590907	-1.048233
C	-4.195975	-0.195716	0.209540
C	-3.289196	0.967801	0.636271
C	-2.340312	1.476451	-0.450275
C	-1.144294	2.220155	0.130411
C	-0.214850	2.876990	-0.892096
C	-3.534151	-1.559457	0.493962
C	-5.542682	-0.139017	0.920787
C	0.927069	3.592204	-0.179057
C	0.339377	1.879510	-1.904169
C	-2.230612	-1.750594	-0.201110
C	-1.041302	-1.688026	0.407110
C	0.252510	-1.735994	-0.268412
C	0.267317	-2.113257	-1.715398
C	1.326575	-1.362171	0.460490
C	2.711319	-1.219244	0.002348
C	4.821762	-0.359910	0.681006
C	5.335002	0.559032	1.761056
H	-4.379935	-0.121215	-0.869050
H	-2.710148	0.657750	1.514335
H	-3.904502	1.805574	0.978966
H	-2.892496	2.130053	-1.134641
H	-1.988707	0.640449	-1.057676
H	-1.504264	2.991524	0.820992
H	-0.561120	1.520267	0.743040
H	-0.795606	3.628098	-1.441780
H	-4.224034	-2.350919	0.183279
H	-3.398761	-1.659108	1.575433
H	-6.077365	0.782196	0.682350
H	-6.184663	-0.975382	0.636778
H	-5.417707	-0.174083	2.006061
H	1.577021	4.114544	-0.884107
H	1.548009	2.882352	0.374330
H	0.557243	4.331470	0.534930
H	1.016121	2.370508	-2.606824
H	0.905961	1.086469	-1.407537
H	-0.446256	1.407059	-2.495485
H	-2.281106	-1.897241	-1.276368
H	-1.014245	-1.515922	1.479788
H	-0.314904	-3.021243	-1.877842
H	1.265338	-2.275760	-2.103455
H	-0.202106	-1.327961	-2.312928
H	1.158795	-1.079521	1.493836
H	4.953093	0.094494	-0.303224
H	5.361043	-1.310440	0.685498
H	4.833162	1.526963	1.734357
H	5.208379	0.129182	2.755292
H	6.400367	0.733024	1.608587

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	1.333108
O1	C18	1.433158
O2	C17	1.212057
C3	C8	1.542302
C3	H20	1.096699
C3	C9	1.524043
C3	C4	1.535617
C4	H21	1.096551
C4	H22	1.094488
C4	C5	1.529604
C5	H24	1.091541
C5	C6	1.523401
C5	H23	1.095655
C6	H25	1.096125
C6	H26	1.097839
C6	C7	1.529974
C7	C10	1.524446
C7	C11	1.525262
C7	H27	1.097084
C8	H29	1.094459
C8	H28	1.094931
C8	C12	1.489588
C9	H32	1.093009
C9	H31	1.091928
C9	H30	1.091500
C10	H35	1.092274
C10	H34	1.093478
C10	H33	1.091958
C11	H37	1.093881
C11	H36	1.092147
C11	H38	1.090910
C12	H39	1.086386
C12	C13	1.337275
C13	H40	1.086734
C13	C14	1.460336
C14	C15	1.495431
C14	C16	1.350799
C15	H41	1.090783
C15	H42	1.083070
C15	H43	1.092744
C16	C17	1.465550
C16	H44	1.084364
C18	H46	1.092864
C18	H45	1.091989
C18	C19	1.508104
C19	H48	1.090555
C19	H47	1.090618
C19	H49	1.090194

Solvation input


CPCM Dielectric	-0.01682759Eh
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	-816.42576773	Eh
Nuclear Repulsion	1501.30794419	Eh
Electronic Energy	-2317.73371193	Eh
One Electron Energy	-4088.01800296	Eh
Two Electron Energy	1770.28429103	Eh
Potential Energy	-1628.86788370	Eh
Kinetic Energy	812.44211597	Eh
Virial Ratio	2.00490331
Dispersion correction	-0.023425108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.74620	11.72433	-1.02188
y	14.40515	-13.91755	0.48760
z	0.10193	0.42690	0.52883
μ [Debye]			3.17638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42576773	Eh
Final Single Point Energy	-816.44919284
CPCM Dielectric	-0.01682759	Eh
Nuclear Repulsion	1501.30794419	Eh
Dispersion correction	-0.023425108	Eh

Report data

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