Kinoprene_CONF99_octanol

Title:	Kinoprene_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350079
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_CONF99_octanol
O	3.893638	-0.890835	1.560612
O	3.660535	-1.169002	-0.642573
C	-4.203337	-0.241803	0.250024
C	-3.938884	1.091409	0.958701
C	-2.815488	1.966808	0.405949
C	-3.087707	2.497883	-0.997389
C	-2.059120	3.509682	-1.505871
C	-3.140063	-1.309735	0.554414
C	-5.572630	-0.775936	0.660576
C	-0.679016	2.886394	-1.682849
C	-2.529754	4.135865	-2.813464
C	-1.807996	-1.116908	-0.086562
C	-0.642303	-1.166733	0.568543
C	0.680802	-1.068313	-0.040086
C	0.757065	-0.952413	-1.528445
C	1.737470	-1.089250	0.802913
C	3.155026	-1.053614	0.449553
C	5.308201	-0.874461	1.410177
C	5.849340	-2.206182	1.170212
C	6.312658	-3.301153	1.000521
H	-4.222133	-0.078950	-0.833672
H	-4.862678	1.680367	0.937009
H	-3.746986	0.883340	2.017467
H	-2.690149	2.820154	1.081302
H	-1.867551	1.426641	0.432943
H	-4.077532	2.969157	-1.003690
H	-3.147014	1.669716	-1.713346
H	-1.977219	4.309942	-0.759813
H	-3.525968	-2.270238	0.190185
H	-3.027184	-1.417565	1.637923
H	-5.806914	-1.714482	0.154290
H	-5.617820	-0.963087	1.736710
H	-6.364830	-0.065460	0.418271
H	-0.282490	2.479505	-0.751468
H	0.043383	3.621040	-2.044900
H	-0.710290	2.073825	-2.414281
H	-1.821231	4.881677	-3.179943
H	-2.641566	3.379950	-3.595282
H	-3.495530	4.631891	-2.695625
H	-1.819590	-0.971657	-1.163471
H	-0.660765	-1.300422	1.646807
H	0.150945	-0.112337	-1.872336
H	0.347416	-1.848606	-1.998983
H	1.765785	-0.810631	-1.896926
H	1.534838	-1.142671	1.866492
H	5.695469	-0.484636	2.351750
H	5.617969	-0.188567	0.618393
H	6.720267	-4.275925	0.850420

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	1.344060
O1	C18	1.422634
O2	C17	1.208964
C3	C8	1.537428
C3	H21	1.096025
C3	C4	1.532845
C3	C9	1.526045
C4	H23	1.095948
C4	C5	1.527703
C4	H22	1.095782
C5	H24	1.095450
C5	C6	1.524959
C5	H25	1.091372
C6	H27	1.096345
C6	H26	1.096309
C6	C7	1.529798
C7	C11	1.524271
C7	H28	1.097145
C7	C10	1.524630
C8	H30	1.094697
C8	H29	1.097338
C8	C12	1.490783
C9	H32	1.093221
C9	H31	1.091826
C9	H33	1.091361
C10	H35	1.092083
C10	H36	1.093727
C10	H34	1.090991
C11	H37	1.092038
C11	H39	1.092086
C11	H38	1.093229
C12	H40	1.086722
C12	C13	1.338090
C13	C14	1.459699
C13	H41	1.086677
C14	C16	1.351900
C14	C15	1.494811
C15	H42	1.091499
C15	H44	1.083234
C15	H43	1.091962
C16	C17	1.461369
C16	H45	1.084027
C18	H47	1.092396
C18	H46	1.090183
C18	C19	1.457359
C19	C20	1.201008
C20	H48	1.067172

Solvation input


CPCM Dielectric	-0.02215041Eh
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	-853.24416097	Eh
Nuclear Repulsion	1494.71771359	Eh
Electronic Energy	-2347.96187456	Eh
One Electron Energy	-4123.84101176	Eh
Two Electron Energy	1775.87913720	Eh
Potential Energy	-1702.38584148	Eh
Kinetic Energy	849.14168051	Eh
Virial Ratio	2.00483133
Dispersion correction	-0.021062054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.86148	36.54079	-1.32068
y	18.19691	-17.87761	0.31931
z	-9.30943	9.81959	0.51016
μ [Debye]			3.68905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24416097	Eh
Final Single Point Energy	-853.26522303
CPCM Dielectric	-0.02215041	Eh
Nuclear Repulsion	1494.71771359	Eh
Dispersion correction	-0.021062054	Eh

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