Hydroprene_CONF340_octanol

Title:	Hydroprene_CONF340_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350823
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_CONF340_octanol
O	4.411908	-2.472015	1.427604
O	4.222058	-2.108280	-0.764890
C	-3.201986	0.126353	0.112480
C	-2.406604	1.271890	0.740887
C	-2.891777	2.679734	0.403967
C	-2.805896	3.017731	-1.081517
C	-3.013205	4.497711	-1.408768
C	-2.532706	-1.225909	0.406791
C	-4.647585	0.107240	0.593544
C	-2.770641	4.756110	-2.891337
C	-4.399416	4.986259	-1.003206
C	-1.185798	-1.353356	-0.218959
C	-0.057527	-1.627166	0.444598
C	1.268070	-1.745931	-0.159175
C	1.376559	-1.525106	-1.634321
C	2.291726	-2.036872	0.672759
C	3.707799	-2.197442	0.329151
C	5.826561	-2.655220	1.295460
C	6.381537	-2.944128	2.667498
H	-3.207390	0.254427	-0.976492
H	-1.357388	1.190738	0.437545
H	-2.414114	1.140552	1.829300
H	-2.276194	3.392534	0.963155
H	-3.912816	2.823556	0.767503
H	-1.820989	2.711764	-1.453310
H	-3.537196	2.428163	-1.646705
H	-2.271311	5.072680	-0.840775
H	-3.174961	-2.020200	0.008585
H	-2.469230	-1.385168	1.487815
H	-5.179254	1.023018	0.331174
H	-5.201262	-0.723089	0.150572
H	-4.700697	-0.003273	1.679792
H	-1.768236	4.446659	-3.194810
H	-2.873189	5.815456	-3.135651
H	-3.485522	4.207200	-3.510015
H	-4.541482	6.035954	-1.268747
H	-5.180587	4.412176	-1.509294
H	-4.572227	4.900838	0.070584
H	-1.156991	-1.203730	-1.295007
H	-0.108487	-1.773234	1.520288
H	2.390244	-1.608814	-2.005266
H	0.998168	-0.534784	-1.894839
H	0.757496	-2.247650	-2.169685
H	2.063396	-2.167299	1.724599
H	6.280466	-1.753859	0.876629
H	6.032527	-3.481954	0.611495
H	7.459787	-3.087842	2.594931
H	6.202345	-2.118978	3.357551
H	5.953776	-3.852379	3.093407

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	1.432574
O1	C17	1.333326
O2	C17	1.212162
C3	C8	1.537260
C3	H20	1.096491
C3	C9	1.523661
C3	C4	1.529635
C4	C5	1.526739
C4	H22	1.096334
C4	H21	1.095197
C5	H24	1.093327
C5	H23	1.095316
C5	C6	1.525870
C6	C7	1.529840
C6	H26	1.096279
C6	H25	1.096306
C7	H27	1.097093
C7	C10	1.524342
C7	C11	1.524710
C8	H29	1.094534
C8	H28	1.096338
C8	C12	1.490626
C9	H32	1.093146
C9	H30	1.090944
C9	H31	1.091892
C10	H34	1.091980
C10	H35	1.093215
C10	H33	1.092095
C11	H36	1.092041
C11	H38	1.090956
C11	H37	1.093583
C12	H39	1.086783
C12	C13	1.337264
C13	H40	1.086757
C13	C14	1.461456
C14	C15	1.495523
C14	C16	1.350790
C15	H42	1.091690
C15	H41	1.082665
C15	H43	1.091752
C16	C17	1.465985
C16	H44	1.084211
C18	H46	1.092575
C18	C19	1.507964
C18	H45	1.092658
C19	H48	1.090484
C19	H47	1.090203
C19	H49	1.090549

Solvation input


CPCM Dielectric	-0.01683451Eh
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	-816.43000568	Eh
Nuclear Repulsion	1380.33816158	Eh
Electronic Energy	-2196.76816726	Eh
One Electron Energy	-3845.92033924	Eh
Two Electron Energy	1649.15217198	Eh
Potential Energy	-1628.87123934	Eh
Kinetic Energy	812.44123366	Eh
Virial Ratio	2.00490961
Dispersion correction	-0.019064689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.48324	24.54707	-0.93617
y	20.63963	-20.49605	0.14358
z	-3.00781	3.64846	0.64066
μ [Debye]			2.90642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.43000568	Eh
Final Single Point Energy	-816.44907037
CPCM Dielectric	-0.01683451	Eh
Nuclear Repulsion	1380.33816158	Eh
Dispersion correction	-0.019064689	Eh

Report data

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