Kinoprene_CONF192_water

Title:	Kinoprene_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350019
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_CONF192_water
O	3.654661	-1.481251	1.278781
O	3.226578	-2.342797	-0.738255
C	-4.158027	-0.351971	-0.485222
C	-3.269890	0.733937	-1.100427
C	-2.744093	1.788236	-0.132514
C	-1.798632	2.769409	-0.815544
C	-1.183247	3.819853	0.110447
C	-3.427263	-1.188636	0.579398
C	-5.448507	0.214296	0.094524
C	-0.098011	4.602695	-0.619858
C	-2.230320	4.772450	0.677238
C	-2.158246	-1.780519	0.072945
C	-0.950824	-1.512830	0.583158
C	0.316525	-2.019676	0.067307
C	0.267147	-2.980963	-1.076044
C	1.438937	-1.574623	0.675327
C	2.818606	-1.862571	0.296435
C	5.050795	-1.645366	1.051189
C	5.565185	-0.671743	0.097750
C	6.000816	0.142759	-0.669591
H	-4.431124	-1.033175	-1.299256
H	-2.419760	0.257054	-1.599765
H	-3.837107	1.232049	-1.893934
H	-3.582812	2.327007	0.316440
H	-2.211115	1.308419	0.695398
H	-2.323528	3.278699	-1.633204
H	-0.989506	2.198870	-1.285265
H	-0.711788	3.292453	0.948700
H	-4.097650	-1.997193	0.890734
H	-3.232153	-0.585726	1.470156
H	-5.986384	0.809858	-0.645550
H	-6.116579	-0.584043	0.422917
H	-5.259253	0.853921	0.958700
H	-0.512563	5.144269	-1.473949
H	0.685875	3.943473	-0.997770
H	0.375916	5.336405	0.034954
H	-2.984091	4.255713	1.272606
H	-1.770711	5.524215	1.321694
H	-2.749308	5.301884	-0.126115
H	-2.253054	-2.444093	-0.782247
H	-0.884588	-0.836339	1.430948
H	-0.117347	-2.487782	-1.970595
H	-0.420581	-3.795492	-0.847416
H	1.230137	-3.413112	-1.318068
H	1.325441	-0.921137	1.532629
H	5.283943	-2.660713	0.725046
H	5.521968	-1.495934	2.021952
H	6.389056	0.861458	-1.356051

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	1.345138
O1	C18	1.424051
O2	C17	1.211463
C3	C4	1.531816
C3	H21	1.096026
C3	C9	1.523845
C3	C8	1.538649
C4	H22	1.095206
C4	C5	1.524751
C4	H23	1.095219
C5	C6	1.524181
C5	H24	1.093290
C5	H25	1.095321
C6	H27	1.095827
C6	C7	1.529572
C6	H26	1.097023
C7	C11	1.524813
C7	H28	1.096856
C7	C10	1.524442
C8	C12	1.489035
C8	H29	1.095497
C8	H30	1.093169
C9	H33	1.091667
C9	H32	1.091562
C9	H31	1.091657
C10	H36	1.091657
C10	H35	1.091727
C10	H34	1.092990
C11	H38	1.091657
C11	H37	1.090711
C11	H39	1.093172
C12	H40	1.086587
C12	C13	1.337850
C13	C14	1.459167
C13	H41	1.086635
C14	C16	1.351876
C14	C15	1.494578
C15	H44	1.082903
C15	H42	1.091460
C15	H43	1.090274
C16	C17	1.459438
C16	H45	1.083924
C18	H47	1.089364
C18	H46	1.091630
C18	C19	1.456566
C19	C20	1.200833
C20	H48	1.066999

Solvation input


CPCM Dielectric	-0.02692163Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.23375456	Eh
Nuclear Repulsion	1486.94789478	Eh
Electronic Energy	-2340.18164934	Eh
One Electron Energy	-4108.49242429	Eh
Two Electron Energy	1768.31077494	Eh
Potential Energy	-1702.39195608	Eh
Kinetic Energy	849.15820152	Eh
Virial Ratio	2.00479952
Dispersion correction	-0.019758625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.89394	32.57759	-1.31635
y	21.98243	-21.89278	0.08965
z	-2.82033	3.48116	0.66084
μ [Debye]			3.75079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23375456	Eh
Final Single Point Energy	-853.25351318
CPCM Dielectric	-0.02692163	Eh
Nuclear Repulsion	1486.94789478	Eh
Dispersion correction	-0.019758625	Eh

Report data

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