Hydroprene_CONF121_octanol

Title:	Hydroprene_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350906
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_CONF121_octanol
O	3.482777	-0.661197	0.953179
O	3.167608	-1.432251	-1.116755
C	-4.201275	-0.221960	0.219260
C	-3.311865	0.958004	0.637259
C	-2.376405	1.476576	-0.455996
C	-1.198205	2.255607	0.114772
C	-0.285875	2.919917	-0.918074
C	-3.518014	-1.574013	0.509629
C	-5.547552	-0.182263	0.932508
C	0.825952	3.692707	-0.217733
C	0.308812	1.916679	-1.901248
C	-2.213153	-1.746331	-0.187648
C	-1.021907	-1.664252	0.414715
C	0.266986	-1.693073	-0.271123
C	0.272943	-2.065908	-1.719410
C	1.345789	-1.320268	0.451851
C	2.724153	-1.166070	-0.020128
C	4.867256	-0.419367	0.672710
C	5.477053	0.230551	1.889125
H	-4.388315	-0.156325	-0.859390
H	-2.724004	0.662024	1.514376
H	-3.939327	1.787468	0.978110
H	-2.944719	2.109491	-1.146513
H	-2.006471	0.642305	-1.054905
H	-1.576461	3.027179	0.795287
H	-0.597883	1.578071	0.735791
H	-0.888942	3.636418	-1.489518
H	-4.195600	-2.377369	0.202518
H	-3.379881	-1.667499	1.591294
H	-6.095148	0.730820	0.692167
H	-6.178439	-1.028104	0.651635
H	-5.420616	-0.212573	2.017659
H	0.425658	4.436805	0.474416
H	1.461629	4.218853	-0.932841
H	1.467963	3.020143	0.357557
H	-0.456356	1.405457	-2.487025
H	0.976388	2.411245	-2.610128
H	0.895311	1.153847	-1.381004
H	-2.265653	-1.897684	-1.262083
H	-0.990551	-1.488998	1.486728
H	-0.297542	-2.982117	-1.877502
H	1.269065	-2.212725	-2.117991
H	-0.213713	-1.286656	-2.310938
H	1.189007	-1.059057	1.492509
H	4.963444	0.229873	-0.200465
H	5.368214	-1.363267	0.444119
H	5.404815	-0.408493	2.769796
H	6.534316	0.419405	1.702031
H	5.004191	1.187186	2.114197

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	1.433153
O1	C17	1.333317
O2	C17	1.212475
C3	C8	1.542468
C3	H20	1.096712
C3	C9	1.524060
C3	C4	1.535607
C4	H21	1.096594
C4	H22	1.094485
C4	C5	1.529447
C5	H24	1.091582
C5	C6	1.523424
C5	H23	1.095617
C6	H25	1.096130
C6	H26	1.097773
C6	C7	1.529845
C7	C10	1.524415
C7	C11	1.525375
C7	H27	1.097092
C8	H29	1.094449
C8	H28	1.094907
C8	C12	1.489480
C9	H32	1.092970
C9	H31	1.091950
C9	H30	1.091488
C10	H33	1.092240
C10	H35	1.093380
C10	H34	1.091922
C11	H38	1.093868
C11	H37	1.092137
C11	H36	1.090855
C12	H39	1.086312
C12	C13	1.337402
C13	H40	1.086696
C13	C14	1.460291
C14	C15	1.495519
C14	C16	1.351107
C15	H41	1.090819
C15	H42	1.082904
C15	H43	1.092691
C16	H44	1.084334
C16	C17	1.465069
C18	H45	1.092337
C18	H46	1.092776
C18	C19	1.507949
C19	H49	1.090599
C19	H48	1.090172
C19	H47	1.090494

Solvation input


CPCM Dielectric	-0.01686806Eh
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	-816.42619635	Eh
Nuclear Repulsion	1497.56120361	Eh
Electronic Energy	-2313.98739996	Eh
One Electron Energy	-4080.55468180	Eh
Two Electron Energy	1766.56728184	Eh
Potential Energy	-1628.86819084	Eh
Kinetic Energy	812.44199449	Eh
Virial Ratio	2.00490398
Dispersion correction	-0.023249583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.82799	11.81541	-1.01259
y	13.80810	-13.44695	0.36115
z	0.32428	0.24546	0.56974
μ [Debye]			3.09261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42619635	Eh
Final Single Point Energy	-816.44944593
CPCM Dielectric	-0.01686806	Eh
Nuclear Repulsion	1497.56120361	Eh
Dispersion correction	-0.023249583	Eh

Report data

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