Kinoprene_CONF516_octanol

Title:	Kinoprene_CONF516_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350141
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_CONF516_octanol
O	3.334070	-1.773451	1.855275
O	3.890044	-1.026708	-0.175447
C	-3.658215	-0.299546	1.005311
C	-3.215101	1.147377	0.785271
C	-3.319824	1.642806	-0.652227
C	-2.939689	3.112355	-0.788216
C	-3.046279	3.679251	-2.205750
C	-2.869244	-1.299649	0.141372
C	-3.589427	-0.662873	2.485007
C	-2.836131	5.189260	-2.189108
C	-2.062101	3.018937	-3.166027
C	-1.390024	-1.195011	0.301509
C	-0.544469	-0.985412	-0.711222
C	0.913960	-0.851490	-0.617053
C	1.512183	-0.056021	-1.735599
C	1.591604	-1.421704	0.399330
C	3.035355	-1.362392	0.611114
C	4.708996	-1.804108	2.220549
C	5.417694	-2.917875	1.602970
C	6.003128	-3.850013	1.123019
H	-4.705715	-0.382267	0.693122
H	-3.821035	1.794499	1.428848
H	-2.182145	1.266701	1.133719
H	-2.679139	1.035996	-1.296988
H	-4.343847	1.497300	-1.015120
H	-1.914707	3.257844	-0.425088
H	-3.580051	3.703328	-0.123841
H	-4.061905	3.484121	-2.571672
H	-3.132543	-1.180679	-0.912213
H	-3.183540	-2.311902	0.421335
H	-2.573754	-0.586345	2.879411
H	-4.215982	0.004040	3.080517
H	-3.936191	-1.682715	2.663407
H	-1.836820	5.443079	-1.825536
H	-3.558019	5.688169	-1.539101
H	-2.941147	5.620520	-3.186852
H	-2.230472	1.945361	-3.264002
H	-2.139984	3.447279	-4.167486
H	-1.031572	3.161439	-2.828552
H	-1.001128	-1.278942	1.312926
H	-0.956089	-0.849772	-1.708567
H	0.880717	0.805959	-1.957111
H	1.537322	-0.663291	-2.644778
H	2.519628	0.294438	-1.542074
H	1.040287	-1.984504	1.143155
H	4.718661	-1.916165	3.304907
H	5.205723	-0.860456	1.983625
H	6.523105	-4.674745	0.689472

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	1.422950
O1	C17	1.343926
O2	C17	1.209072
C3	C9	1.525201
C3	H21	1.096157
C3	C4	1.529168
C3	C8	1.539179
C4	H23	1.096655
C4	C5	1.524079
C4	H22	1.095497
C5	H25	1.096123
C5	C6	1.523998
C5	H24	1.092892
C6	H27	1.095768
C6	C7	1.530404
C6	H26	1.097095
C7	C11	1.525370
C7	C10	1.524653
C7	H28	1.097028
C8	H29	1.092484
C8	H30	1.096274
C8	C12	1.491538
C9	H31	1.092247
C9	H32	1.091777
C9	H33	1.091856
C10	H35	1.092036
C10	H36	1.092020
C10	H34	1.093266
C11	H39	1.093703
C11	H38	1.091999
C11	H37	1.091106
C12	H40	1.086853
C12	C13	1.335859
C13	H41	1.087440
C13	C14	1.467589
C14	C15	1.497260
C14	C16	1.348102
C15	H42	1.091250
C15	H43	1.093625
C15	H44	1.084075
C16	H45	1.083499
C16	C17	1.460407
C18	H46	1.090175
C18	C19	1.457441
C18	H47	1.092406
C19	C20	1.200819
C20	H48	1.067015

Solvation input


CPCM Dielectric	-0.02255878Eh
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	-853.24336489	Eh
Nuclear Repulsion	1481.02452982	Eh
Electronic Energy	-2334.26789470	Eh
One Electron Energy	-4096.47727902	Eh
Two Electron Energy	1762.20938431	Eh
Potential Energy	-1702.38521135	Eh
Kinetic Energy	849.14184647	Eh
Virial Ratio	2.00483019
Dispersion correction	-0.020050660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.37416	33.86853	-1.50563
y	23.26279	-23.17620	0.08658
z	-9.59798	10.03581	0.43782
μ [Debye]			3.99159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24336489	Eh
Final Single Point Energy	-853.26341555
CPCM Dielectric	-0.02255878	Eh
Nuclear Repulsion	1481.02452982	Eh
Dispersion correction	-0.020050660	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License