Hydroprene_CONF286_octanol

Title:	Hydroprene_CONF286_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350837
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_CONF286_octanol
O	3.962743	-1.028717	0.711340
O	3.386586	-2.562087	-0.802989
C	-4.073052	-0.480015	-0.078146
C	-3.354364	0.560128	-0.943622
C	-2.717493	1.723707	-0.191002
C	-1.964309	2.665051	-1.124334
C	-1.312502	3.868880	-0.440480
C	-3.142172	-1.143039	0.951036
C	-5.298725	0.094358	0.621925
C	-0.229679	3.453467	0.550383
C	-0.736759	4.822267	-1.481985
C	-1.921516	-1.733241	0.333679
C	-0.672492	-1.373249	0.647774
C	0.542833	-1.909945	0.041387
C	0.383199	-2.956175	-1.014744
C	1.714387	-1.405012	0.484889
C	3.066566	-1.752854	0.040682
C	5.350158	-1.223390	0.409893
C	6.148977	-0.325995	1.321410
H	-4.418715	-1.268991	-0.756490
H	-4.068466	0.952779	-1.675680
H	-2.578398	0.057571	-1.531425
H	-2.032760	1.337402	0.568690
H	-3.483047	2.289607	0.349883
H	-1.191243	2.101359	-1.661357
H	-2.657173	3.028623	-1.891715
H	-2.092586	4.405395	0.113867
H	-3.705391	-1.938304	1.452439
H	-2.861559	-0.426635	1.727797
H	-5.852488	-0.683923	1.151143
H	-5.027964	0.855653	1.356072
H	-5.984077	0.554421	-0.092894
H	0.555885	2.876478	0.054374
H	-0.621595	2.840642	1.363489
H	0.243912	4.324949	1.007205
H	-1.503228	5.166498	-2.179396
H	-0.296578	5.706632	-1.016775
H	0.047431	4.337134	-2.069249
H	-2.094096	-2.488844	-0.428189
H	-0.528710	-0.611559	1.409679
H	-0.163998	-3.813252	-0.617582
H	1.325875	-3.311908	-1.411616
H	-0.208708	-2.564533	-1.844487
H	1.673474	-0.645801	1.258023
H	5.539354	-0.979369	-0.638278
H	5.622018	-2.270407	0.563130
H	5.905031	0.725958	1.169316
H	5.988353	-0.571963	2.371631
H	7.210693	-0.454211	1.109531

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	C17	1.333150
O1	C18	1.433070
O2	C17	1.212044
C3	C4	1.532142
C3	H20	1.096411
C3	C9	1.523902
C3	C8	1.537971
C4	H22	1.095536
C4	C5	1.525109
C4	H21	1.095457
C5	C6	1.524639
C5	H24	1.094930
C5	H23	1.093262
C6	C7	1.530266
C6	H26	1.095956
C6	H25	1.097166
C7	H27	1.097124
C7	C11	1.524847
C7	C10	1.525412
C8	C12	1.489788
C8	H28	1.095932
C8	H29	1.093314
C9	H31	1.091720
C9	H30	1.091992
C9	H32	1.091939
C10	H35	1.091996
C10	H33	1.093642
C10	H34	1.091006
C11	H36	1.091949
C11	H38	1.093246
C11	H37	1.091916
C12	C13	1.337277
C12	H39	1.086813
C13	C14	1.460398
C13	H40	1.086897
C14	C16	1.350626
C14	C15	1.495156
C15	H42	1.082909
C15	H43	1.091884
C15	H41	1.091670
C16	H44	1.084348
C16	C17	1.465163
C18	H46	1.092536
C18	H45	1.092705
C18	C19	1.508076
C19	H49	1.090217
C19	H47	1.090526
C19	H48	1.090534

Solvation input


CPCM Dielectric	-0.01697053Eh
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	-816.42981486	Eh
Nuclear Repulsion	1433.46841087	Eh
Electronic Energy	-2249.89822573	Eh
One Electron Energy	-3952.25415833	Eh
Two Electron Energy	1702.35593260	Eh
Potential Energy	-1628.87555949	Eh
Kinetic Energy	812.44574463	Eh
Virial Ratio	2.00490380
Dispersion correction	-0.020119023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.24078	15.31208	-0.92871
y	18.59974	-18.04113	0.55862
z	-0.66583	1.20893	0.54310
μ [Debye]			3.08126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42981486	Eh
Final Single Point Energy	-816.44993388
CPCM Dielectric	-0.01697053	Eh
Nuclear Repulsion	1433.46841087	Eh
Dispersion correction	-0.020119023	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License