Hydroprene_CONF447_octanol

Title:	Hydroprene_CONF447_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350792
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_CONF447_octanol
O	4.121173	-1.085856	-0.195370
O	3.385228	-2.368553	1.480649
C	-3.746611	-0.135946	-0.342442
C	-2.923942	1.115389	-0.027570
C	-2.412011	1.871430	-1.248619
C	-1.413006	2.977216	-0.914648
C	-1.895039	4.054311	0.059323
C	-2.927354	-1.224623	-1.065994
C	-4.393752	-0.678495	0.927091
C	-0.771753	5.046682	0.337543
C	-3.133894	4.779131	-0.453385
C	-1.779030	-1.730708	-0.259779
C	-0.498915	-1.451983	-0.528720
C	0.647947	-1.886660	0.265148
C	0.378352	-2.764259	1.445752
C	1.859969	-1.441999	-0.131859
C	3.159514	-1.704634	0.492392
C	5.481374	-1.244484	0.226224
C	6.091207	-2.527964	-0.290429
H	-4.550126	0.150091	-1.031236
H	-2.079776	0.840124	0.615590
H	-3.546040	1.785866	0.574106
H	-3.262410	2.280790	-1.803541
H	-1.917801	1.181398	-1.938130
H	-0.509455	2.513785	-0.502436
H	-1.101436	3.464030	-1.846167
H	-2.152374	3.573806	1.010034
H	-2.567873	-0.844527	-2.024423
H	-3.599505	-2.057840	-1.295043
H	-5.081796	0.051749	1.356905
H	-4.962934	-1.590241	0.733170
H	-3.651191	-0.909599	1.694207
H	0.116527	4.546562	0.729539
H	-1.073486	5.799201	1.069038
H	-0.475892	5.574578	-0.573016
H	-2.942537	5.248889	-1.422081
H	-3.985409	4.107639	-0.577183
H	-3.444649	5.566596	0.236515
H	-2.026297	-2.340349	0.603793
H	-0.272855	-0.837147	-1.396117
H	-0.170197	-3.655380	1.135266
H	-0.254451	-2.242587	2.166746
H	1.278234	-3.082238	1.957035
H	1.899371	-0.808910	-1.011116
H	5.555486	-1.179156	1.312968
H	6.000616	-0.382850	-0.192027
H	6.034748	-2.584630	-1.378062
H	7.145379	-2.559927	-0.011414
H	5.612024	-3.412486	0.128343

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	1.432847
O1	C17	1.334425
O2	C17	1.211770
C3	C4	1.530284
C3	C8	1.542701
C3	H20	1.096308
C3	C9	1.524751
C4	H22	1.094787
C4	C5	1.524674
C4	H21	1.096377
C5	C6	1.527190
C5	H24	1.093532
C5	H23	1.094848
C6	H26	1.096262
C6	C7	1.530068
C6	H25	1.095943
C7	C11	1.524138
C7	H27	1.095882
C7	C10	1.524460
C8	H28	1.091918
C8	C12	1.491560
C8	H29	1.094761
C9	H32	1.092370
C9	H30	1.091513
C9	H31	1.092179
C10	H33	1.092164
C10	H34	1.091976
C10	H35	1.093309
C11	H37	1.091469
C11	H38	1.092077
C11	H36	1.093463
C12	H39	1.085615
C12	C13	1.337427
C13	C14	1.460980
C13	H40	1.086970
C14	C16	1.350680
C14	C15	1.495556
C15	H43	1.082732
C15	H42	1.091977
C15	H41	1.091515
C16	H44	1.084180
C16	C17	1.465430
C18	H46	1.089477
C18	H45	1.091225
C18	C19	1.512001
C19	H47	1.090571
C19	H48	1.090940
C19	H49	1.089663

Solvation input


CPCM Dielectric	-0.01631538Eh
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	-816.42694836	Eh
Nuclear Repulsion	1428.13670504	Eh
Electronic Energy	-2244.56365340	Eh
One Electron Energy	-3941.59636463	Eh
Two Electron Energy	1697.03271122	Eh
Potential Energy	-1628.87566817	Eh
Kinetic Energy	812.44871981	Eh
Virial Ratio	2.00489659
Dispersion correction	-0.020475088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.69601	17.88052	-0.81549
y	17.04882	-16.66751	0.38131
z	-1.63364	0.94793	-0.68571
μ [Debye]			2.87640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42694836	Eh
Final Single Point Energy	-816.44742345
CPCM Dielectric	-0.01631538	Eh
Nuclear Repulsion	1428.13670504	Eh
Dispersion correction	-0.020475088	Eh

Report data

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