Kinoprene_CONF350_octanol

Title:	Kinoprene_CONF350_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350179
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_CONF350_octanol
O	3.738799	-1.884293	1.414085
O	3.342378	-2.309177	-0.742226
C	-4.011660	-0.121554	-0.275367
C	-3.106365	1.049251	-0.672333
C	-2.605643	1.915490	0.478907
C	-1.534816	2.920930	0.060476
C	-1.926224	3.902228	-1.047268
C	-3.305427	-1.141341	0.633919
C	-5.313446	0.342986	0.367389
C	-3.158673	4.720551	-0.682015
C	-0.752394	4.818220	-1.374620
C	-2.038648	-1.654598	0.041051
C	-0.835987	-1.543110	0.615579
C	0.427031	-1.986895	0.032186
C	0.382456	-2.660634	-1.302310
C	1.544722	-1.743939	0.751360
C	2.923844	-2.020838	0.354615
C	5.131114	-2.080340	1.195636
C	5.738406	-0.972924	0.467587
C	6.271414	-0.061090	-0.104052
H	-4.270344	-0.645088	-1.203461
H	-2.243661	0.659883	-1.224328
H	-3.654406	1.671747	-1.386666
H	-3.444167	2.436899	0.949299
H	-2.176193	1.282566	1.261187
H	-0.645480	2.366932	-0.260937
H	-1.226843	3.495470	0.941883
H	-2.157695	3.329591	-1.952530
H	-3.989092	-1.983127	0.792085
H	-3.113925	-0.709660	1.619963
H	-5.145233	0.813595	1.338176
H	-5.829992	1.068292	-0.264797
H	-5.994883	-0.495131	0.527116
H	-2.996495	5.289079	0.237979
H	-4.040802	4.095752	-0.530614
H	-3.404616	5.436035	-1.469513
H	-0.477163	5.432591	-0.513210
H	0.132237	4.248001	-1.666464
H	-0.990685	5.495615	-2.197292
H	-2.132543	-2.127572	-0.932921
H	-0.767888	-1.060209	1.586767
H	0.087950	-1.948577	-2.077263
H	-0.369224	-3.451678	-1.300274
H	1.330339	-3.097723	-1.593706
H	1.431771	-1.284866	1.727040
H	5.324661	-3.024753	0.681507
H	5.572718	-2.151915	2.190147
H	6.736798	0.747746	-0.622427

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	1.422918
O1	C17	1.343604
O2	C17	1.208871
C3	C9	1.524329
C3	C4	1.532294
C3	H21	1.096523
C3	C8	1.538028
C4	H22	1.095703
C4	H23	1.094588
C4	C5	1.525269
C5	C6	1.527306
C5	H25	1.094067
C5	H24	1.093736
C6	H27	1.096276
C6	C7	1.530765
C6	H26	1.095965
C7	C10	1.523809
C7	H28	1.095897
C7	C11	1.524493
C8	H29	1.095910
C8	H30	1.093300
C8	C12	1.489850
C9	H32	1.092038
C9	H31	1.091877
C9	H33	1.091929
C10	H35	1.091535
C10	H36	1.092043
C10	H34	1.093579
C11	H37	1.093266
C11	H39	1.091987
C11	H38	1.092197
C12	H40	1.086804
C12	C13	1.337500
C13	H41	1.086755
C13	C14	1.460311
C14	C16	1.351100
C14	C15	1.495590
C15	H44	1.083716
C15	H42	1.092845
C15	H43	1.091228
C16	H45	1.084185
C16	C17	1.461526
C18	H47	1.090500
C18	H46	1.092568
C18	C19	1.457817
C19	C20	1.200962
C20	H48	1.067479

Solvation input


CPCM Dielectric	-0.02237606Eh
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	-853.24565880	Eh
Nuclear Repulsion	1482.41963240	Eh
Electronic Energy	-2335.66529120	Eh
One Electron Energy	-4099.36580227	Eh
Two Electron Energy	1763.70051107	Eh
Potential Energy	-1702.38666493	Eh
Kinetic Energy	849.14100613	Eh
Virial Ratio	2.00483389
Dispersion correction	-0.020216114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.01247	34.76229	-1.25018
y	23.91917	-23.89914	0.02003
z	-4.98841	5.51177	0.52336
μ [Debye]			3.44528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2456588	Eh
Final Single Point Energy	-853.26587491
CPCM Dielectric	-0.02237606	Eh
Nuclear Repulsion	1482.4196324	Eh
Dispersion correction	-0.020216114	Eh

Report data

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