Kinoprene_CONF385_water

Title:	Kinoprene_CONF385_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349958
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_CONF385_water
O	3.905814	-0.688373	0.076280
O	3.264984	-2.462862	1.274581
C	-3.962491	-0.159093	-0.528015
C	-3.211202	1.103375	-0.100535
C	-2.636098	1.924450	-1.249089
C	-1.725979	3.063670	-0.796044
C	-2.341902	4.075847	0.171550
C	-3.051291	-1.189157	-1.225125
C	-4.693295	-0.774278	0.660540
C	-1.308328	5.130255	0.550655
C	-3.589498	4.733990	-0.404698
C	-1.927418	-1.667204	-0.369042
C	-0.647478	-1.339817	-0.580759
C	0.486814	-1.774042	0.228859
C	0.213581	-2.694994	1.374086
C	1.696469	-1.280322	-0.117637
C	2.984888	-1.570842	0.504719
C	5.236488	-0.845845	0.558618
C	5.919450	-1.959480	-0.086746
C	6.503309	-2.855946	-0.632748
H	-4.715396	0.130856	-1.269786
H	-3.901589	1.727259	0.476008
H	-2.409252	0.829194	0.594759
H	-2.054589	1.281513	-1.915408
H	-3.457583	2.313932	-1.858763
H	-1.368054	3.603021	-1.680529
H	-0.835321	2.630985	-0.326795
H	-2.629922	3.549907	1.088535
H	-2.653963	-0.767700	-2.150507
H	-3.668859	-2.045971	-1.512625
H	-5.436859	-0.082350	1.059635
H	-5.214184	-1.692067	0.381020
H	-4.008644	-1.017483	1.475871
H	-0.993619	5.704469	-0.324519
H	-0.414792	4.677342	0.984816
H	-1.706630	5.836884	1.281133
H	-3.365696	5.242823	-1.346079
H	-4.383535	4.011956	-0.601810
H	-3.994808	5.479078	0.282679
H	-2.191337	-2.302326	0.471012
H	-0.410370	-0.697425	-1.424634
H	-0.213450	-3.631989	1.012315
H	-0.527603	-2.251330	2.040731
H	1.094577	-2.928890	1.958606
H	1.737320	-0.578509	-0.942604
H	5.256368	-0.961085	1.644187
H	5.745227	0.087321	0.318471
H	7.005491	-3.664570	-1.115381

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	1.424128
O1	C17	1.345517
O2	C17	1.211132
C3	C4	1.530033
C3	C8	1.541843
C3	H21	1.095975
C3	C9	1.524857
C4	H22	1.094654
C4	C5	1.524495
C4	H23	1.096236
C5	C6	1.526889
C5	H24	1.093390
C5	H25	1.094640
C6	C7	1.529739
C6	H27	1.095757
C6	H26	1.096049
C7	C11	1.523716
C7	H28	1.095641
C7	C10	1.524392
C8	H29	1.091708
C8	C12	1.491475
C8	H30	1.094613
C9	H32	1.091693
C9	H33	1.092090
C9	H31	1.091297
C10	H36	1.091589
C10	H35	1.091802
C10	H34	1.093020
C11	H38	1.091183
C11	H39	1.091751
C11	H37	1.093250
C12	H40	1.085691
C12	C13	1.338003
C13	C14	1.459675
C13	H41	1.086744
C14	C16	1.351697
C14	C15	1.494775
C15	H44	1.082832
C15	H43	1.091149
C15	H42	1.091418
C16	H45	1.083873
C16	C17	1.460052
C18	H47	1.089626
C18	H46	1.091850
C18	C19	1.457091
C19	C20	1.201108
C20	H48	1.067237

Solvation input


CPCM Dielectric	-0.02658948Eh
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	-853.23239736	Eh
Nuclear Repulsion	1479.62774420	Eh
Electronic Energy	-2332.86014157	Eh
One Electron Energy	-4093.67622445	Eh
Two Electron Energy	1760.81608288	Eh
Potential Energy	-1702.38523427	Eh
Kinetic Energy	849.15283690	Eh
Virial Ratio	2.00480427
Dispersion correction	-0.020135707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.34360	36.04786	-1.29574
y	23.17833	-22.46643	0.71190
z	-0.88235	0.44460	-0.43775
μ [Debye]			3.91914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23239736	Eh
Final Single Point Energy	-853.25253307
CPCM Dielectric	-0.02658948	Eh
Nuclear Repulsion	1479.6277442	Eh
Dispersion correction	-0.020135707	Eh

Report data

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