Hydroprene_CONF129_octanol

Title:	Hydroprene_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350899
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_CONF129_octanol
O	3.839687	-0.881439	0.962751
O	3.386824	-2.454828	-0.558494
C	-4.075518	-0.466931	-0.281835
C	-3.249112	0.591417	-1.019614
C	-2.655156	1.693893	-0.149292
C	-1.731286	2.611245	-0.941795
C	-1.078070	3.730765	-0.128846
C	-3.262408	-1.210237	0.793722
C	-5.345755	0.110674	0.331154
C	-0.127147	3.187859	0.933712
C	-0.344520	4.698258	-1.050956
C	-1.990080	-1.775599	0.263457
C	-0.773274	-1.406342	0.677918
C	0.491403	-1.898798	0.138456
C	0.423554	-2.943256	-0.929290
C	1.619367	-1.351194	0.641129
C	3.002844	-1.646960	0.259117
C	5.247103	-0.996824	0.717142
C	5.685542	-0.195344	-0.487893
H	-4.376571	-1.208872	-1.030618
H	-3.876194	1.043181	-1.795638
H	-2.434044	0.092405	-1.554540
H	-2.102476	1.248840	0.681797
H	-3.453845	2.291004	0.302692
H	-0.941556	2.010691	-1.410038
H	-2.299238	3.056429	-1.766485
H	-1.874059	4.288750	0.379794
H	-3.882518	-2.025437	1.182586
H	-3.056329	-0.547840	1.638733
H	-5.970445	-0.675024	0.761087
H	-5.125596	0.822181	1.129616
H	-5.945603	0.631386	-0.418075
H	0.355049	3.998849	1.483512
H	0.663737	2.583837	0.479851
H	-0.636137	2.562404	1.668686
H	-1.016598	5.132270	-1.794325
H	0.102903	5.523214	-0.492638
H	0.460842	4.194007	-1.591653
H	-2.093355	-2.510611	-0.530274
H	-0.697661	-0.663134	1.467361
H	-0.119745	-2.559745	-1.795451
H	-0.132055	-3.812072	-0.571589
H	1.397126	-3.278464	-1.264153
H	1.511847	-0.594843	1.410711
H	5.533784	-2.045441	0.621002
H	5.715753	-0.608951	1.620846
H	6.771102	-0.254985	-0.578548
H	5.256198	-0.571528	-1.415945
H	5.419232	0.857025	-0.383795

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	1.334702
O1	C18	1.433338
O2	C17	1.211849
C3	C9	1.524101
C3	C4	1.532111
C3	H20	1.096260
C3	C8	1.539635
C4	H22	1.095214
C4	C5	1.525024
C4	H21	1.095233
C5	H23	1.092811
C5	H24	1.094868
C5	C6	1.524182
C6	H25	1.097083
C6	H26	1.095843
C6	C7	1.530001
C7	H27	1.097115
C7	C10	1.525789
C7	C11	1.524607
C8	H29	1.093289
C8	H28	1.095583
C8	C12	1.489844
C9	H32	1.091926
C9	H30	1.091971
C9	H31	1.091904
C10	H33	1.092015
C10	H35	1.091078
C10	H34	1.093769
C11	H38	1.093266
C11	H37	1.091998
C11	H36	1.092086
C12	H39	1.086700
C12	C13	1.337440
C13	H40	1.086874
C13	C14	1.460459
C14	C15	1.495185
C14	C16	1.350871
C15	H41	1.092012
C15	H42	1.091555
C15	H43	1.082747
C16	H44	1.084382
C16	C17	1.465408
C18	H46	1.089385
C18	H45	1.091342
C18	C19	1.512187
C19	H49	1.090522
C19	H47	1.090970
C19	H48	1.089555

Solvation input


CPCM Dielectric	-0.01646360Eh
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	-816.42822433	Eh
Nuclear Repulsion	1451.88552403	Eh
Electronic Energy	-2268.31374836	Eh
One Electron Energy	-3989.15140417	Eh
Two Electron Energy	1720.83765581	Eh
Potential Energy	-1628.87526788	Eh
Kinetic Energy	812.44704355	Eh
Virial Ratio	2.00490023
Dispersion correction	-0.020906259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.76108	14.79174	-0.96933
y	17.90739	-17.33765	0.56974
z	-3.34612	3.71394	0.36782
μ [Debye]			3.00697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42822433	Eh
Final Single Point Energy	-816.44913059
CPCM Dielectric	-0.0164636	Eh
Nuclear Repulsion	1451.88552403	Eh
Dispersion correction	-0.020906259	Eh

Report data

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