Hydroprene_CONF1224_octanol

Title:	Hydroprene_CONF1224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350905
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_CONF1224_octanol
O	4.292399	-3.217311	0.060922
O	4.459841	-1.182674	0.957236
C	-2.943304	-0.256714	-0.749092
C	-2.661390	1.247295	-0.831040
C	-3.284624	2.098296	0.270116
C	-2.859004	3.564361	0.218192
C	-3.224421	4.328462	-1.056867
C	-2.426915	-0.913333	0.545538
C	-4.421387	-0.576266	-0.938295
C	-4.727552	4.334148	-1.310298
C	-2.689081	5.754154	-0.983187
C	-0.993511	-0.608335	0.824837
C	0.015133	-1.443686	0.553681
C	1.431186	-1.157388	0.773177
C	1.781531	0.169665	1.366483
C	2.309661	-2.119480	0.415960
C	3.771001	-2.081659	0.525114
C	5.718140	-3.362059	0.087656
C	6.055460	-4.713928	-0.488754
H	-2.393592	-0.722380	-1.575096
H	-3.010414	1.597297	-1.807617
H	-1.577587	1.409646	-0.833479
H	-2.997785	1.703070	1.249570
H	-4.375247	2.025259	0.232359
H	-3.298404	4.089919	1.074118
H	-1.773389	3.617486	0.359621
H	-2.740014	3.838917	-1.909269
H	-2.568572	-1.994415	0.464461
H	-3.037661	-0.580604	1.390813
H	-5.030567	-0.190275	-0.118590
H	-4.803774	-0.144193	-1.865498
H	-4.589321	-1.654096	-0.986412
H	-5.268477	4.774329	-0.467967
H	-5.125118	3.329647	-1.466481
H	-4.975498	4.918062	-2.199293
H	-1.607655	5.768408	-0.831352
H	-2.897031	6.308184	-1.900966
H	-3.143951	6.306512	-0.156702
H	-0.782198	0.368434	1.249281
H	-0.215687	-2.418039	0.130564
H	2.846587	0.312287	1.496075
H	1.301496	0.285679	2.340304
H	1.404372	0.975805	0.734051
H	1.909185	-3.034896	-0.004554
H	6.079766	-3.277938	1.115229
H	6.183851	-2.564916	-0.496650
H	5.720218	-4.807882	-1.522103
H	7.137682	-4.846672	-0.478123
H	5.616446	-5.523911	0.094476

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	1.433319
O1	C17	1.333055
O2	C17	1.212190
C3	H20	1.096043
C3	C4	1.532395
C3	C9	1.524021
C3	C8	1.540738
C4	C5	1.524850
C4	H21	1.094542
C4	H22	1.095898
C5	C6	1.527480
C5	H23	1.094445
C5	H24	1.093718
C6	C7	1.530737
C6	H25	1.096309
C6	H26	1.096077
C7	C11	1.524669
C7	C10	1.524356
C7	H27	1.095853
C8	H28	1.093334
C8	H29	1.094627
C8	C12	1.491871
C9	H30	1.091790
C9	H31	1.092068
C9	H32	1.091895
C10	H35	1.092129
C10	H34	1.091547
C10	H33	1.093563
C11	H38	1.093199
C11	H37	1.092021
C11	H36	1.092126
C12	C13	1.337423
C12	H39	1.085764
C13	C14	1.461284
C13	H40	1.087046
C14	C15	1.495267
C14	C16	1.350905
C15	H41	1.082349
C15	H42	1.091888
C15	H43	1.091825
C16	C17	1.465899
C16	H44	1.084066
C18	H45	1.092591
C18	C19	1.507841
C18	H46	1.092583
C19	H48	1.090385
C19	H47	1.090424
C19	H49	1.090396

Solvation input


CPCM Dielectric	-0.01698447Eh
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	-816.42778707	Eh
Nuclear Repulsion	1387.63888266	Eh
Electronic Energy	-2204.06666973	Eh
One Electron Energy	-3860.41112704	Eh
Two Electron Energy	1656.34445731	Eh
Potential Energy	-1628.86802006	Eh
Kinetic Energy	812.44023300	Eh
Virial Ratio	2.00490812
Dispersion correction	-0.019677230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.35212	25.32828	-1.02384
y	18.48630	-18.88597	-0.39967
z	-6.28355	5.92156	-0.36200
μ [Debye]			2.94128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42778707	Eh
Final Single Point Energy	-816.4474643
CPCM Dielectric	-0.01698447	Eh
Nuclear Repulsion	1387.63888266	Eh
Dispersion correction	-0.019677230	Eh

Report data

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