Hydroprene_CONF839_octanol

Title:	Hydroprene_CONF839_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350727
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_CONF839_octanol
O	3.850424	-2.660816	-0.593802
O	4.011800	-1.917140	1.503039
C	-2.934826	-0.211885	-0.975549
C	-2.705163	0.959049	-0.019126
C	-2.968205	2.334432	-0.623536
C	-2.600291	3.463739	0.331849
C	-2.824839	4.877196	-0.209954
C	-2.460709	-1.535656	-0.356378
C	-4.394644	-0.333683	-1.395964
C	-2.554159	5.907176	0.881716
C	-1.966859	5.168894	-1.436891
C	-0.996654	-1.564234	-0.076872
C	-0.448372	-1.807566	1.116001
C	0.991843	-1.811898	1.403377
C	1.326158	-1.324216	2.777650
C	1.862854	-2.237851	0.467501
C	3.325673	-2.237512	0.556538
C	5.278298	-2.705789	-0.706372
C	5.614657	-3.180169	-2.097510
H	-2.333937	-0.035353	-1.876982
H	-1.668296	0.934503	0.332503
H	-3.327419	0.819707	0.873412
H	-4.020913	2.434326	-0.905926
H	-2.393418	2.423748	-1.550738
H	-3.181882	3.345081	1.253074
H	-1.548437	3.362090	0.626033
H	-3.878333	4.965007	-0.503217
H	-2.690615	-2.344527	-1.060000
H	-3.026489	-1.746242	0.556677
H	-4.543302	-1.180785	-2.068706
H	-5.042049	-0.484957	-0.528193
H	-4.747402	0.556435	-1.918131
H	-1.515656	5.858192	1.219852
H	-3.190764	5.745657	1.754212
H	-2.734686	6.924470	0.528275
H	-2.202502	4.512857	-2.275944
H	-2.110267	6.194639	-1.782758
H	-0.904280	5.045565	-1.210036
H	-0.348959	-1.349915	-0.924389
H	-1.100805	-1.954441	1.973475
H	0.858697	-1.981088	3.515868
H	0.893329	-0.333788	2.935292
H	2.387541	-1.277221	2.987628
H	1.463758	-2.618793	-0.465033
H	5.690233	-3.383812	0.044814
H	5.695779	-1.712606	-0.524815
H	5.227280	-4.181504	-2.288434
H	5.223939	-2.505223	-2.859800
H	6.698342	-3.216418	-2.210891

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	1.433010
O1	C17	1.333354
O2	C17	1.212136
C3	H20	1.097640
C3	C9	1.524025
C3	C4	1.529240
C3	C8	1.536401
C4	H21	1.095143
C4	C5	1.525182
C4	H22	1.096924
C5	H24	1.094560
C5	H23	1.094494
C5	C6	1.524289
C6	C7	1.530305
C6	H25	1.095894
C6	H26	1.096938
C7	C10	1.525080
C7	H27	1.097070
C7	C11	1.525317
C8	H29	1.094588
C8	H28	1.096455
C8	C12	1.490771
C9	H32	1.090599
C9	H30	1.091908
C9	H31	1.093180
C10	H35	1.091970
C10	H34	1.092064
C10	H33	1.093263
C11	H36	1.090836
C11	H37	1.091944
C11	H38	1.093502
C12	C13	1.335204
C12	H39	1.087992
C13	C14	1.468613
C13	H40	1.087429
C14	C15	1.496070
C14	C16	1.347576
C15	H43	1.082974
C15	H42	1.092309
C15	H41	1.093145
C16	H44	1.083519
C16	C17	1.465526
C18	C19	1.507793
C18	H45	1.092559
C18	H46	1.092550
C19	H49	1.090203
C19	H47	1.090497
C19	H48	1.090550

Solvation input


CPCM Dielectric	-0.01683190Eh
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	-816.42739593	Eh
Nuclear Repulsion	1381.54542887	Eh
Electronic Energy	-2197.97282480	Eh
One Electron Energy	-3848.44302166	Eh
Two Electron Energy	1650.47019685	Eh
Potential Energy	-1628.86682941	Eh
Kinetic Energy	812.43943348	Eh
Virial Ratio	2.00490863
Dispersion correction	-0.018440633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.04996	20.00668	-1.04328
y	21.87488	-21.89903	-0.02415
z	-6.34609	5.50215	-0.84394
μ [Debye]			3.41136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42739593	Eh
Final Single Point Energy	-816.44583656
CPCM Dielectric	-0.0168319	Eh
Nuclear Repulsion	1381.54542887	Eh
Dispersion correction	-0.018440633	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License