Kinoprene_CONF319_octanol

Title:	Kinoprene_CONF319_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350189
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_CONF319_octanol
O	3.686237	-1.390033	-0.657521
O	2.995614	-2.112390	1.339365
C	-4.282803	-0.083358	-0.097945
C	-3.472917	1.049830	0.532729
C	-2.700280	1.924646	-0.446997
C	-1.932687	3.032145	0.267717
C	-0.994673	3.868627	-0.608594
C	-3.412927	-1.036283	-0.941527
C	-5.064464	-0.836288	0.973392
C	0.142658	3.037669	-1.195315
C	-1.739966	4.621306	-1.705446
C	-2.236098	-1.576107	-0.201296
C	-0.967162	-1.362725	-0.567491
C	0.215976	-1.810099	0.161217
C	0.007577	-2.634073	1.391115
C	1.412873	-1.431788	-0.338764
C	2.730511	-1.697736	0.235013
C	5.038219	-1.558619	-0.246745
C	5.455439	-0.534701	0.702391
C	5.809076	0.312141	1.476897
H	-5.009374	0.360819	-0.788036
H	-4.155866	1.681361	1.111330
H	-2.772574	0.626156	1.262551
H	-2.003076	1.308780	-1.020488
H	-3.396683	2.354456	-1.174472
H	-1.339720	2.583229	1.072602
H	-2.647242	3.700760	0.760382
H	-0.541907	4.616988	0.051948
H	-3.075105	-0.531170	-1.849079
H	-4.043680	-1.870127	-1.269662
H	-5.748636	-0.167097	1.498728
H	-5.662798	-1.641497	0.542442
H	-4.406863	-1.278959	1.725023
H	0.882049	3.674707	-1.685067
H	-0.213131	2.326955	-1.944389
H	0.663968	2.466822	-0.423262
H	-2.163851	3.943330	-2.449467
H	-2.559817	5.216364	-1.296916
H	-1.073830	5.305377	-2.235397
H	-2.448837	-2.154360	0.692926
H	-0.778438	-0.781264	-1.465929
H	-0.666546	-3.464796	1.178027
H	-0.466822	-2.035349	2.171813
H	0.926125	-3.041728	1.795560
H	1.421539	-0.865514	-1.263401
H	5.630184	-1.481653	-1.158845
H	5.206033	-2.553914	0.171171
H	6.124395	1.068542	2.160328

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	1.343395
O1	C18	1.423030
O2	C17	1.209054
C3	C4	1.528980
C3	C8	1.541551
C3	H21	1.096095
C3	C9	1.525012
C4	C5	1.523855
C4	H22	1.095459
C4	H23	1.096640
C5	H24	1.092829
C5	C6	1.525310
C5	H25	1.094958
C6	C7	1.532153
C6	H27	1.095607
C6	H26	1.095890
C7	C10	1.525862
C7	H28	1.096064
C7	C11	1.524819
C8	H29	1.092206
C8	C12	1.491401
C8	H30	1.095818
C9	H32	1.091826
C9	H33	1.092404
C9	H31	1.091735
C10	H34	1.091959
C10	H35	1.092159
C10	H36	1.092564
C11	H37	1.092198
C11	H39	1.092034
C11	H38	1.092312
C12	H40	1.085941
C12	C13	1.337845
C13	H41	1.086694
C13	C14	1.459786
C14	C16	1.351171
C14	C15	1.494996
C15	H44	1.083277
C15	H43	1.092252
C15	H42	1.090848
C16	C17	1.461547
C16	H45	1.084295
C18	H46	1.090079
C18	H47	1.092441
C18	C19	1.457168
C19	C20	1.200858
C20	H48	1.067074

Solvation input


CPCM Dielectric	-0.02233658Eh
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	-853.24523517	Eh
Nuclear Repulsion	1510.37851318	Eh
Electronic Energy	-2363.62374835	Eh
One Electron Energy	-4155.31603101	Eh
Two Electron Energy	1791.69228266	Eh
Potential Energy	-1702.39579691	Eh
Kinetic Energy	849.15056174	Eh
Virial Ratio	2.00482208
Dispersion correction	-0.020867097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.13242	31.01030	-1.12212
y	17.83854	-17.66475	0.17379
z	-3.55668	2.80452	-0.75216
μ [Debye]			3.46198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24523517	Eh
Final Single Point Energy	-853.26610226
CPCM Dielectric	-0.02233658	Eh
Nuclear Repulsion	1510.37851318	Eh
Dispersion correction	-0.020867097	Eh

Report data

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