Hydroprene_CONF124_octanol

Title:	Hydroprene_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350902
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_CONF124_octanol
O	4.015228	-0.746190	0.735762
O	3.510452	-2.330936	-0.757645
C	-4.037205	-0.530261	-0.088552
C	-3.366547	0.540128	-0.955986
C	-2.784567	1.732409	-0.204532
C	-2.083283	2.712923	-1.137888
C	-1.496336	3.948852	-0.452397
C	-3.077434	-1.148665	0.941401
C	-5.287453	-0.010352	0.611659
C	-0.402703	3.588882	0.548229
C	-0.961358	4.928535	-1.491046
C	-1.832873	-1.690160	0.326722
C	-0.600450	-1.278504	0.643240
C	0.639331	-1.770323	0.048089
C	0.527879	-2.826810	-1.003843
C	1.786909	-1.217164	0.497118
C	3.155673	-1.520071	0.070043
C	5.417627	-0.894615	0.482226
C	6.019561	-2.058285	1.237414
H	-4.347357	-1.334946	-0.765640
H	-4.097859	0.898547	-1.688615
H	-2.568039	0.072449	-1.542334
H	-2.077667	1.379091	0.550739
H	-3.574657	2.258415	0.341304
H	-1.281713	2.191509	-1.675857
H	-2.794787	3.040566	-1.904283
H	-2.306226	4.446808	0.095057
H	-3.605922	-1.964807	1.447176
H	-2.826550	-0.417780	1.714816
H	-5.805107	-0.812350	1.141950
H	-5.051876	0.763310	1.344973
H	-5.993105	0.417292	-0.103495
H	0.413385	3.048490	0.060392
H	-0.771401	2.961092	1.360776
H	0.024774	4.483827	1.005154
H	-0.147767	4.483046	-2.069622
H	-1.738048	5.231306	-2.196350
H	-0.571814	5.835378	-1.024015
H	-1.972632	-2.456211	-0.431412
H	-0.491457	-0.508257	1.402258
H	0.010618	-3.702223	-0.606585
H	1.486435	-3.147733	-1.392121
H	-0.072145	-2.461661	-1.839863
H	1.709926	-0.454262	1.263702
H	5.856627	0.043179	0.820901
H	5.605168	-0.977986	-0.589743
H	5.841819	-1.970564	2.309766
H	5.631983	-3.018648	0.899166
H	7.099145	-2.063620	1.080479

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	1.432841
O1	C17	1.334507
O2	C17	1.211791
C3	C4	1.532304
C3	H20	1.096431
C3	C9	1.524376
C3	C8	1.537656
C4	H22	1.095510
C4	C5	1.524768
C4	H21	1.095457
C5	C6	1.524585
C5	H24	1.094925
C5	H23	1.093149
C6	C7	1.530335
C6	H26	1.095878
C6	H25	1.097177
C7	H27	1.097082
C7	C11	1.524720
C7	C10	1.525406
C8	C12	1.489959
C8	H28	1.095991
C8	H29	1.093301
C9	H31	1.091695
C9	H30	1.091959
C9	H32	1.091911
C10	H34	1.091005
C10	H35	1.091991
C10	H33	1.093622
C11	H37	1.091958
C11	H38	1.091891
C11	H36	1.093225
C12	H39	1.086800
C12	C13	1.337352
C13	C14	1.460530
C13	H40	1.086862
C14	C16	1.350758
C14	C15	1.495041
C15	H43	1.091921
C15	H41	1.091660
C15	H42	1.082858
C16	H44	1.084249
C16	C17	1.465490
C18	H46	1.091439
C18	H45	1.089440
C18	C19	1.512204
C19	H47	1.090516
C19	H49	1.090944
C19	H48	1.089461

Solvation input


CPCM Dielectric	-0.01643394Eh
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	-816.42872359	Eh
Nuclear Repulsion	1434.56898407	Eh
Electronic Energy	-2250.99770766	Eh
One Electron Energy	-3954.52627248	Eh
Two Electron Energy	1703.52856482	Eh
Potential Energy	-1628.87465872	Eh
Kinetic Energy	812.44593513	Eh
Virial Ratio	2.00490222
Dispersion correction	-0.020349680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.28788	16.34556	-0.94232
y	15.50118	-15.05457	0.44662
z	-0.87899	1.41636	0.53737
μ [Debye]			2.98181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42872359	Eh
Final Single Point Energy	-816.44907327
CPCM Dielectric	-0.01643394	Eh
Nuclear Repulsion	1434.56898407	Eh
Dispersion correction	-0.020349680	Eh

Report data

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