Kinoprene_CONF111_octanol

Title:	Kinoprene_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350283
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_CONF111_octanol
O	3.700805	-1.981906	1.234280
O	3.384412	-1.185212	-0.828855
C	-4.008922	0.101365	0.270062
C	-3.243217	1.212231	0.996465
C	-3.429652	2.612237	0.413678
C	-2.909819	2.786461	-1.014588
C	-1.454831	2.373172	-1.247942
C	-3.363330	-1.273841	0.517923
C	-5.475996	0.081271	0.681137
C	-1.078150	2.558077	-2.713657
C	-0.487775	3.131583	-0.346567
C	-2.042479	-1.388061	-0.161636
C	-0.868252	-1.509492	0.466547
C	0.439046	-1.518472	-0.183839
C	0.475812	-1.414061	-1.674972
C	1.517620	-1.615588	0.623351
C	2.922577	-1.561431	0.223462
C	5.109537	-1.931174	1.039499
C	5.618698	-0.568151	1.120139
C	6.040538	0.552414	1.212729
H	-3.964916	0.285516	-0.809643
H	-3.553978	1.218078	2.047157
H	-2.175279	0.978176	1.012048
H	-4.488766	2.888142	0.433991
H	-2.932032	3.329960	1.072205
H	-3.025300	3.838906	-1.299108
H	-3.546528	2.226507	-1.707357
H	-1.359332	1.305266	-1.019353
H	-4.031015	-2.048831	0.125824
H	-3.263389	-1.451716	1.593023
H	-6.044435	-0.649099	0.101954
H	-5.583970	-0.177520	1.737489
H	-5.950315	1.053220	0.532515
H	-1.738765	1.990017	-3.372317
H	-0.056141	2.226077	-2.908950
H	-1.142503	3.608283	-3.010740
H	-0.672494	2.943529	0.712379
H	0.545914	2.841720	-0.546921
H	-0.562702	4.210796	-0.506430
H	-2.071891	-1.322163	-1.245784
H	-0.862248	-1.569441	1.551462
H	1.467393	-1.545072	-2.091407
H	0.100772	-0.439215	-1.996273
H	-0.179255	-2.164274	-2.120426
H	1.347514	-1.737324	1.687228
H	5.399881	-2.391461	0.092557
H	5.535926	-2.533276	1.841921
H	6.416724	1.548387	1.290276

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	1.423039
O1	C17	1.343202
O2	C17	1.209216
C3	C4	1.532315
C3	C8	1.539291
C3	H21	1.096180
C3	C9	1.523710
C4	C5	1.527879
C4	H22	1.095701
C4	H23	1.093397
C5	H25	1.093805
C5	C6	1.529877
C5	H24	1.094650
C6	H26	1.096325
C6	H27	1.094932
C6	C7	1.530442
C7	C10	1.524598
C7	H28	1.096265
C7	C11	1.524094
C8	H30	1.094289
C8	C12	1.489797
C8	H29	1.095516
C9	H33	1.091674
C9	H32	1.092937
C9	H31	1.091795
C10	H35	1.092184
C10	H34	1.092217
C10	H36	1.093313
C11	H39	1.093559
C11	H37	1.091262
C11	H38	1.092097
C12	H40	1.086547
C12	C13	1.337224
C13	C14	1.460175
C13	H41	1.086587
C14	C16	1.350670
C14	C15	1.495236
C15	H43	1.092801
C15	H42	1.083427
C15	H44	1.091037
C16	H45	1.084246
C16	C17	1.461762
C18	H47	1.090053
C18	H46	1.092183
C18	C19	1.457251
C19	C20	1.200911
C20	H48	1.067470

Solvation input


CPCM Dielectric	-0.02213126Eh
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	-853.24452393	Eh
Nuclear Repulsion	1529.01353285	Eh
Electronic Energy	-2382.25805678	Eh
One Electron Energy	-4192.46749278	Eh
Two Electron Energy	1810.20943601	Eh
Potential Energy	-1702.38908160	Eh
Kinetic Energy	849.14455766	Eh
Virial Ratio	2.00482835
Dispersion correction	-0.022370229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.20228	32.97685	-1.22543
y	17.32135	-17.64659	-0.32524
z	-6.59430	7.04829	0.45399
μ [Debye]			3.42301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24452393	Eh
Final Single Point Energy	-853.26689416
CPCM Dielectric	-0.02213126	Eh
Nuclear Repulsion	1529.01353285	Eh
Dispersion correction	-0.022370229	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License