Kinoprene_CONF108_octanol

Title:	Kinoprene_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350286
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF108_octanol
O	3.842609	-0.762745	1.428081
O	3.542474	-1.106825	-0.758329
C	-4.324820	-0.307373	0.174407
C	-4.215252	1.103248	0.762925
C	-2.949075	1.902051	0.463170
C	-2.716445	2.170055	-1.018923
C	-1.413038	2.904901	-1.337662
C	-3.216894	-1.260261	0.653714
C	-5.687928	-0.893875	0.531569
C	-1.200011	2.979239	-2.845161
C	-1.368958	4.300605	-0.724891
C	-1.902285	-1.122487	-0.038076
C	-0.720801	-1.061045	0.586032
C	0.582376	-0.997102	-0.067323
C	0.610987	-0.945491	-1.561204
C	1.664442	-0.977534	0.742780
C	3.070338	-0.957899	0.345050
C	5.251871	-0.759324	1.233031
C	5.775761	-2.100232	1.006423
C	6.216940	-3.204948	0.844303
H	-4.269550	-0.245251	-0.918529
H	-5.078612	1.681283	0.414240
H	-4.331023	1.026310	1.850106
H	-3.027712	2.853243	0.997857
H	-2.075416	1.397560	0.884384
H	-3.560350	2.744932	-1.421528
H	-2.716487	1.221517	-1.565578
H	-0.587888	2.321189	-0.910205
H	-3.560318	-2.285701	0.466779
H	-3.090019	-1.177087	1.737852
H	-5.789520	-1.029972	1.611491
H	-6.500451	-0.241127	0.206762
H	-5.841778	-1.867356	0.061869
H	-1.991502	3.559020	-3.327705
H	-1.198155	1.986193	-3.300500
H	-0.248833	3.454513	-3.093670
H	-2.211094	4.907195	-1.069605
H	-1.404656	4.277197	0.365159
H	-0.452593	4.825325	-1.003435
H	-1.941892	-1.119480	-1.123956
H	-0.708611	-1.068039	1.672593
H	-0.012965	-0.124031	-1.918999
H	0.194105	-1.862580	-1.982084
H	1.606209	-0.812735	-1.967441
H	1.494095	-0.982790	1.813349
H	5.671218	-0.349791	2.151998
H	5.540230	-0.094707	0.415686
H	6.612547	-4.185788	0.703141

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	1.422700
O1	C17	1.344412
O2	C17	1.209354
C3	C4	1.532387
C3	H21	1.096094
C3	C8	1.537931
C3	C9	1.526307
C4	C5	1.526808
C4	H22	1.095945
C4	H23	1.096031
C5	C6	1.523989
C5	H25	1.093258
C5	H24	1.094002
C6	H26	1.097611
C6	H27	1.094786
C6	C7	1.529857
C7	C11	1.524933
C7	C10	1.524290
C7	H28	1.097411
C8	H29	1.097457
C8	H30	1.094701
C8	C12	1.491895
C9	H31	1.093195
C9	H33	1.091766
C9	H32	1.091684
C10	H36	1.091962
C10	H35	1.092464
C10	H34	1.093368
C11	H39	1.092082
C11	H38	1.090886
C11	H37	1.093605
C12	H40	1.086606
C12	C13	1.337606
C13	C14	1.459189
C13	H41	1.086652
C14	C15	1.495046
C14	C16	1.351857
C15	H42	1.091847
C15	H44	1.083106
C15	H43	1.091780
C16	H45	1.084050
C16	C17	1.461204
C18	H47	1.092209
C18	H46	1.089986
C18	C19	1.457342
C19	C20	1.200550
C20	H48	1.066995

Solvation input


CPCM Dielectric	-0.02225118Eh
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	-853.24411137	Eh
Nuclear Repulsion	1507.46330767	Eh
Electronic Energy	-2360.70741904	Eh
One Electron Energy	-4149.29953148	Eh
Two Electron Energy	1788.59211243	Eh
Potential Energy	-1702.38411246	Eh
Kinetic Energy	849.14000109	Eh
Virial Ratio	2.00483326
Dispersion correction	-0.021472626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.90921	35.62675	-1.28247
y	17.77771	-17.54246	0.23525
z	-7.67280	8.20336	0.53056
μ [Debye]			3.57803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24411137	Eh
Final Single Point Energy	-853.265584
CPCM Dielectric	-0.02225118	Eh
Nuclear Repulsion	1507.46330767	Eh
Dispersion correction	-0.021472626	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License