Kinoprene_CONF60_octanol

Title:	Kinoprene_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350120
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_CONF60_octanol
O	3.568103	-1.510900	1.371102
O	3.199383	-1.446337	-0.828989
C	-4.377172	0.017512	0.082316
C	-4.054054	1.365749	0.733225
C	-2.625792	1.889340	0.607629
C	-2.169427	2.116847	-0.829230
C	-0.868931	2.911717	-0.964368
C	-3.526474	-1.142492	0.634847
C	-5.859610	-0.287935	0.276357
C	0.317083	2.201667	-0.321148
C	-0.575208	3.203931	-2.431262
C	-2.203191	-1.308765	-0.030064
C	-1.025234	-1.381772	0.598702
C	0.268223	-1.518028	-0.062166
C	0.273684	-1.687778	-1.547932
C	1.364441	-1.454651	0.726598
C	2.760393	-1.474672	0.297160
C	4.970351	-1.492067	1.129838
C	5.437707	-0.179241	0.704142
C	5.830480	0.905883	0.372219
H	-4.193681	0.090011	-0.996125
H	-4.733643	2.114860	0.311615
H	-4.310313	1.297981	1.796836
H	-2.572519	2.841934	1.146503
H	-1.935674	1.219506	1.125250
H	-2.960704	2.650489	-1.368959
H	-2.050232	1.156883	-1.344876
H	-1.009790	3.870756	-0.450370
H	-4.081608	-2.074096	0.470121
H	-3.407997	-1.045294	1.718450
H	-6.151520	-1.203210	-0.241934
H	-6.102137	-0.416761	1.334445
H	-6.486187	0.520130	-0.106273
H	1.228044	2.797256	-0.412209
H	0.509906	1.241776	-0.806970
H	0.164110	2.009722	0.741831
H	-0.426261	2.278438	-2.994479
H	-1.394326	3.748571	-2.905649
H	0.328984	3.804959	-2.548289
H	-2.240633	-1.389582	-1.112859
H	-1.003135	-1.289701	1.681096
H	-0.112102	-0.788150	-2.033096
H	-0.386985	-2.506715	-1.835615
H	1.257037	-1.889108	-1.953770
H	1.214808	-1.353270	1.795438
H	5.259572	-2.251652	0.400210
H	5.432316	-1.758153	2.080626
H	6.183865	1.865189	0.065080

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	1.344269
O1	C18	1.422977
O2	C17	1.209019
C3	H21	1.096339
C3	C9	1.525966
C3	C8	1.540969
C3	C4	1.531611
C4	H22	1.095794
C4	C5	1.526386
C4	H23	1.096143
C5	H24	1.095746
C5	H25	1.092187
C5	C6	1.524661
C6	C7	1.530154
C6	H27	1.096188
C6	H26	1.096449
C7	C11	1.524284
C7	C10	1.524642
C7	H28	1.097174
C8	H29	1.096902
C8	H30	1.094386
C8	C12	1.490245
C9	H33	1.091775
C9	H31	1.091588
C9	H32	1.093145
C10	H34	1.092185
C10	H36	1.090948
C10	H35	1.092975
C11	H37	1.093589
C11	H39	1.092013
C11	H38	1.092076
C12	H40	1.086452
C12	C13	1.337258
C13	H41	1.086528
C13	C14	1.458884
C14	C15	1.495442
C14	C16	1.351983
C15	H44	1.082692
C15	H43	1.090827
C15	H42	1.092495
C16	H45	1.084014
C16	C17	1.460650
C18	H47	1.090051
C18	H46	1.092234
C18	C19	1.457104
C19	C20	1.200807
C20	H48	1.067466

Solvation input


CPCM Dielectric	-0.02246620Eh
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	-853.24393914	Eh
Nuclear Repulsion	1545.90980078	Eh
Electronic Energy	-2399.15373992	Eh
One Electron Energy	-4226.45719670	Eh
Two Electron Energy	1827.30345679	Eh
Potential Energy	-1702.39414427	Eh
Kinetic Energy	849.15020514	Eh
Virial Ratio	2.00482098
Dispersion correction	-0.023090591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.89416	30.60236	-1.29179
y	14.48040	-14.53694	-0.05654
z	-6.21831	6.77145	0.55314
μ [Debye]			3.57472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24393914	Eh
Final Single Point Energy	-853.26702973
CPCM Dielectric	-0.0224662	Eh
Nuclear Repulsion	1545.90980078	Eh
Dispersion correction	-0.023090591	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License