Kinoprene_CONF635_octanol

Title:	Kinoprene_CONF635_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350116
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_CONF635_octanol
O	3.509878	-1.483745	-0.937988
O	3.236353	-2.725541	0.897731
C	-3.594298	-0.212385	-0.513444
C	-3.072393	0.970260	0.310577
C	-2.668937	2.182131	-0.520519
C	-2.140992	3.324984	0.338521
C	-1.741286	4.585969	-0.430330
C	-3.544006	-1.511259	0.290005
C	-5.019593	0.038392	-0.995672
C	-1.339432	5.690176	0.541145
C	-0.617259	4.324622	-1.427369
C	-2.196222	-2.073127	0.608357
C	-1.028015	-1.692801	0.078898
C	0.276580	-2.249125	0.428243
C	0.326940	-3.339591	1.449853
C	1.348427	-1.716392	-0.199885
C	2.753021	-2.056228	0.014258
C	4.913421	-1.708235	-0.875857
C	5.548495	-0.970399	0.208936
C	6.102201	-0.350835	1.075887
H	-2.959811	-0.327131	-1.400397
H	-3.840904	1.257963	1.037953
H	-2.205951	0.658398	0.901169
H	-1.906242	1.869508	-1.240400
H	-3.518562	2.539382	-1.111945
H	-1.277655	2.973559	0.917148
H	-2.906860	3.593478	1.074811
H	-2.618443	4.932205	-0.990784
H	-4.105892	-2.295047	-0.234435
H	-4.085067	-1.374157	1.234171
H	-5.370185	-0.765830	-1.645506
H	-5.711911	0.106081	-0.152419
H	-5.100147	0.968565	-1.560301
H	-0.463817	5.398416	1.127355
H	-2.142439	5.920606	1.244424
H	-1.088062	6.614630	0.017147
H	-0.897777	3.596489	-2.189562
H	-0.333469	5.240571	-1.949826
H	0.275451	3.945872	-0.921964
H	-2.209805	-2.876141	1.338942
H	-1.008674	-0.891904	-0.653549
H	1.293888	-3.824343	1.510421
H	-0.419497	-4.103498	1.230779
H	0.090580	-2.939831	2.438608
H	1.171540	-0.948215	-0.944106
H	5.304289	-1.362630	-1.832985
H	5.142048	-2.773419	-0.792990
H	6.572820	0.197234	1.861552

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	1.344374
O1	C18	1.422740
O2	C17	1.209179
C3	C4	1.532986
C3	H21	1.096552
C3	C9	1.525418
C3	C8	1.528114
C4	C5	1.523853
C4	H22	1.096566
C4	H23	1.093974
C5	C6	1.524070
C5	H25	1.095114
C5	H24	1.094379
C6	H26	1.097114
C6	H27	1.095795
C6	C7	1.530026
C7	H28	1.096992
C7	C10	1.524639
C7	C11	1.525066
C8	H30	1.096811
C8	C12	1.494512
C8	H29	1.097760
C9	H32	1.093143
C9	H33	1.091108
C9	H31	1.091775
C10	H36	1.091960
C10	H35	1.092025
C10	H34	1.093374
C11	H39	1.093534
C11	H38	1.091998
C11	H37	1.090782
C12	H40	1.085712
C12	C13	1.337790
C13	C14	1.460653
C13	H41	1.085490
C14	C15	1.495105
C14	C16	1.351742
C15	H42	1.083347
C15	H44	1.092388
C15	H43	1.090282
C16	C17	1.460900
C16	H45	1.084089
C18	H47	1.092591
C18	C19	1.457565
C18	H46	1.090098
C19	C20	1.200855
C20	H48	1.067301

Solvation input


CPCM Dielectric	-0.02248411Eh
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	-853.24569460	Eh
Nuclear Repulsion	1467.42671604	Eh
Electronic Energy	-2320.67241064	Eh
One Electron Energy	-4069.36915470	Eh
Two Electron Energy	1748.69674405	Eh
Potential Energy	-1702.38633397	Eh
Kinetic Energy	849.14063937	Eh
Virial Ratio	2.00483436
Dispersion correction	-0.018885724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.57038	31.21306	-1.35732
y	23.98236	-23.75458	0.22779
z	-1.79604	1.23283	-0.56321
μ [Debye]			3.77987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2456946	Eh
Final Single Point Energy	-853.26458033
CPCM Dielectric	-0.02248411	Eh
Nuclear Repulsion	1467.42671604	Eh
Dispersion correction	-0.018885724	Eh

Report data

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