Hydroprene_CONF95_octanol

Title:	Hydroprene_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350718
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_CONF95_octanol
O	3.911213	-1.024443	1.305440
O	3.589135	-1.060809	-0.906003
C	-4.170406	-0.223557	0.056905
C	-3.987397	1.122614	0.766205
C	-2.617076	1.789800	0.677268
C	-2.170817	2.121295	-0.741553
C	-0.727712	2.615197	-0.855548
C	-3.168250	-1.298009	0.519082
C	-5.598156	-0.714840	0.276300
C	-0.349899	2.814600	-2.318804
C	-0.484428	3.894942	-0.063239
C	-1.840313	-1.242471	-0.158665
C	-0.658689	-1.224028	0.466757
C	0.644690	-1.174506	-0.189654
C	0.664290	-1.163413	-1.684832
C	1.728572	-1.128219	0.616205
C	3.137438	-1.070729	0.218694
C	5.333730	-0.987088	1.136931
C	5.919550	-2.359357	0.892421
H	-4.035694	-0.078801	-1.021211
H	-4.235841	0.983492	1.824636
H	-4.740295	1.815923	0.374600
H	-1.862980	1.163401	1.161242
H	-2.660267	2.708487	1.269559
H	-2.274973	1.236049	-1.376561
H	-2.845621	2.873821	-1.168810
H	-0.076999	1.833713	-0.442573
H	-3.600590	-2.279807	0.290009
H	-3.049173	-1.264145	1.606599
H	-5.786390	-0.928179	1.331626
H	-6.328688	0.031374	-0.042223
H	-5.797746	-1.629371	-0.285436
H	-0.503644	1.903645	-2.901761
H	0.698456	3.099688	-2.428397
H	-0.953443	3.602092	-2.778222
H	-0.646174	3.757479	1.006831
H	0.541518	4.247435	-0.189055
H	-1.149155	4.696469	-0.397257
H	-1.875458	-1.238889	-1.244639
H	-0.645492	-1.225930	1.553404
H	0.111663	-0.299324	-2.060445
H	0.160985	-2.049742	-2.075742
H	1.663395	-1.129701	-2.100638
H	1.559160	-1.135953	1.687054
H	5.709229	-0.576303	2.073507
H	5.605879	-0.292834	0.340001
H	7.007040	-2.280949	0.855890
H	5.664388	-3.049432	1.697356
H	5.587716	-2.789979	-0.051821

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	1.432950
O1	C17	1.334873
O2	C17	1.212053
C3	C9	1.525766
C3	H20	1.096100
C3	C8	1.540250
C3	C4	1.532571
C4	H21	1.096064
C4	H22	1.095850
C4	C5	1.526704
C5	H24	1.093920
C5	H23	1.093283
C5	C6	1.523840
C6	C7	1.529538
C6	H26	1.097362
C6	H25	1.094415
C7	H27	1.097585
C7	C10	1.524343
C7	C11	1.524693
C8	H29	1.094541
C8	H28	1.096959
C8	C12	1.491926
C9	H30	1.093004
C9	H32	1.091673
C9	H31	1.091773
C10	H33	1.092390
C10	H34	1.091940
C10	H35	1.093377
C11	H36	1.090921
C11	H37	1.092083
C11	H38	1.093561
C12	H39	1.086548
C12	C13	1.337059
C13	C14	1.460180
C13	H40	1.086729
C14	C16	1.351426
C14	C15	1.495348
C15	H43	1.082701
C15	H42	1.091653
C15	H41	1.092306
C16	H44	1.084195
C16	C17	1.464999
C18	H46	1.091399
C18	H45	1.089458
C18	C19	1.511983
C19	H48	1.090519
C19	H47	1.090925
C19	H49	1.089560

Solvation input


CPCM Dielectric	-0.01654742Eh
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	-816.42537767	Eh
Nuclear Repulsion	1475.48123671	Eh
Electronic Energy	-2291.90661439	Eh
One Electron Energy	-4036.32156698	Eh
Two Electron Energy	1744.41495259	Eh
Potential Energy	-1628.86823857	Eh
Kinetic Energy	812.44286090	Eh
Virial Ratio	2.00490190
Dispersion correction	-0.022736091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.57930	16.61820	-0.96110
y	10.97875	-11.05655	-0.07780
z	-3.08449	3.69995	0.61546
μ [Debye]			2.90761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42537767	Eh
Final Single Point Energy	-816.44811376
CPCM Dielectric	-0.01654742	Eh
Nuclear Repulsion	1475.48123671	Eh
Dispersion correction	-0.022736091	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License