Kinoprene_CONF298_octanol

Title:	Kinoprene_CONF298_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350201
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_CONF298_octanol
O	3.729609	-0.354532	0.273417
O	3.270837	-2.347418	-0.625155
C	-4.278395	-0.426983	0.031435
C	-3.610054	0.515678	-0.974406
C	-2.936975	1.749771	-0.382839
C	-2.158446	2.528843	-1.439017
C	-1.321468	3.702694	-0.919299
C	-3.289845	-0.986247	1.069671
C	-5.460285	0.221162	0.742774
C	-2.173266	4.767775	-0.237509
C	-0.189528	3.243963	-0.004171
C	-2.071226	-1.585205	0.456328
C	-0.832019	-1.130935	0.673840
C	0.391023	-1.664135	0.082241
C	0.267760	-2.846847	-0.823083
C	1.538071	-1.018570	0.388902
C	2.890476	-1.351272	-0.055001
C	5.103302	-0.515694	-0.059308
C	5.774042	-1.447444	0.838130
C	6.338101	-2.192666	1.591899
H	-4.662436	-1.277847	-0.543317
H	-2.864625	-0.049891	-1.544055
H	-4.360971	0.831477	-1.706881
H	-3.687316	2.396590	0.080845
H	-2.257452	1.449358	0.419343
H	-2.857334	2.900151	-2.196971
H	-1.490159	1.835915	-1.962936
H	-0.859375	4.166161	-1.798518
H	-3.810734	-1.754832	1.651646
H	-3.003799	-0.204544	1.778648
H	-5.980893	-0.497423	1.379342
H	-5.146457	1.049740	1.381091
H	-6.187814	0.612384	0.028685
H	-1.577940	5.649174	0.010038
H	-2.610708	4.403196	0.694489
H	-2.993741	5.098306	-0.878661
H	0.468357	4.076246	0.254505
H	-0.563829	2.828496	0.934026
H	0.425984	2.477092	-0.480622
H	-2.234735	-2.425718	-0.212889
H	-0.704494	-0.285562	1.344634
H	1.212862	-3.165414	-1.245880
H	-0.411996	-2.618016	-1.646191
H	-0.165428	-3.692102	-0.284646
H	1.470853	-0.147610	1.031057
H	5.544446	0.476237	0.041439
H	5.229522	-0.828099	-1.098404
H	6.837492	-2.858292	2.260045

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	1.422572
O1	C17	1.343686
O2	C17	1.209155
C3	C4	1.531994
C3	H21	1.096265
C3	C9	1.524126
C3	C8	1.538812
C4	H23	1.095502
C4	H22	1.095460
C4	C5	1.525114
C5	C6	1.525966
C5	H24	1.093796
C5	H25	1.093387
C6	C7	1.532503
C6	H26	1.095814
C6	H27	1.096015
C7	H28	1.096065
C7	C11	1.526166
C7	C10	1.524728
C8	C12	1.489957
C8	H29	1.095784
C8	H30	1.093403
C9	H31	1.092070
C9	H33	1.091914
C9	H32	1.092006
C10	H35	1.092197
C10	H34	1.092042
C10	H36	1.092477
C11	H39	1.092681
C11	H37	1.091980
C11	H38	1.092212
C12	H40	1.086761
C12	C13	1.337650
C13	C14	1.459494
C13	H41	1.086684
C14	C16	1.351486
C14	C15	1.494528
C15	H42	1.083264
C15	H43	1.091759
C15	H44	1.091798
C16	H45	1.084183
C16	C17	1.461759
C18	H46	1.090268
C18	H47	1.092359
C18	C19	1.457205
C19	C20	1.200702
C20	H48	1.067178

Solvation input


CPCM Dielectric	-0.02204572Eh
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	-853.24499509	Eh
Nuclear Repulsion	1506.87095608	Eh
Electronic Energy	-2360.11595117	Eh
One Electron Energy	-4148.19914694	Eh
Two Electron Energy	1788.08319577	Eh
Potential Energy	-1702.39212550	Eh
Kinetic Energy	849.14713042	Eh
Virial Ratio	2.00482586
Dispersion correction	-0.021118984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.04301	33.80596	-1.23705
y	19.50617	-18.84159	0.66458
z	-2.53612	2.66031	0.12419
μ [Debye]			3.58329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24499509	Eh
Final Single Point Energy	-853.26611407
CPCM Dielectric	-0.02204572	Eh
Nuclear Repulsion	1506.87095608	Eh
Dispersion correction	-0.021118984	Eh

Report data

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