Kinoprene_CONF340_water

Title:	Kinoprene_CONF340_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349973
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_CONF340_water
O	3.528155	-0.418670	-0.613547
O	3.101746	-1.324928	1.383628
C	-4.435144	-0.559280	-0.618986
C	-3.856455	0.775369	-1.108678
C	-2.955706	1.527210	-0.131308
C	-2.207010	2.673159	-0.803088
C	-1.222099	3.410402	0.106690
C	-3.446738	-1.732702	-0.772947
C	-5.019290	-0.473411	0.786068
C	-0.057566	2.517233	0.526110
C	-0.700564	4.666964	-0.581321
C	-2.221396	-1.657357	0.071545
C	-0.983113	-1.531329	-0.419668
C	0.230404	-1.421231	0.381803
C	0.096474	-1.558705	1.864216
C	1.375801	-1.152319	-0.284193
C	2.710115	-0.994376	0.286153
C	4.881456	-0.208213	-0.222168
C	5.648090	-1.447562	-0.215732
C	6.294727	-2.459781	-0.231985
H	-5.260951	-0.804346	-1.294647
H	-3.301763	0.588785	-2.035121
H	-4.686074	1.432253	-1.389403
H	-3.553384	1.925801	0.694012
H	-2.240213	0.839811	0.321101
H	-2.935045	3.388961	-1.200802
H	-1.657786	2.289765	-1.671766
H	-1.759868	3.718017	1.011589
H	-3.161026	-1.815808	-1.824616
H	-3.983208	-2.653327	-0.517394
H	-5.773117	0.313875	0.846720
H	-5.502829	-1.411351	1.065465
H	-4.263520	-0.257761	1.542691
H	0.647405	3.059788	1.158954
H	0.493759	2.160849	-0.348376
H	-0.384575	1.640998	1.088194
H	-1.513592	5.345612	-0.846077
H	-0.007633	5.216172	0.058819
H	-0.167593	4.417203	-1.502369
H	-2.372180	-1.702464	1.145835
H	-0.852921	-1.472737	-1.496774
H	-0.352101	-2.520289	2.118087
H	-0.576172	-0.788849	2.247863
H	1.037872	-1.474631	2.392427
H	1.317370	-1.015639	-1.357838
H	4.942456	0.283030	0.751128
H	5.294549	0.477257	-0.961491
H	6.862923	-3.363190	-0.238773

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	1.424392
O1	C17	1.345395
O2	C17	1.211235
C3	C8	1.541937
C3	H21	1.094775
C3	C9	1.524066
C3	C4	1.534916
C4	H22	1.095807
C4	H23	1.094793
C4	C5	1.527045
C5	C6	1.524806
C5	H25	1.090468
C5	H24	1.094188
C6	C7	1.530122
C6	H26	1.095712
C6	H27	1.096923
C7	H28	1.096661
C7	C10	1.526369
C7	C11	1.524567
C8	C12	1.490069
C8	H29	1.092953
C8	H30	1.095745
C9	H33	1.090950
C9	H31	1.091674
C9	H32	1.091606
C10	H36	1.091174
C10	H34	1.091715
C10	H35	1.093478
C11	H39	1.093054
C11	H38	1.091587
C11	H37	1.091638
C12	H40	1.085758
C12	C13	1.338102
C13	H41	1.086527
C13	C14	1.458458
C14	C15	1.494786
C14	C16	1.351961
C15	H43	1.091932
C15	H42	1.091015
C15	H44	1.082731
C16	C17	1.459669
C16	H45	1.083886
C18	H46	1.091946
C18	H47	1.089547
C18	C19	1.457311
C19	C20	1.201246
C20	H48	1.067258

Solvation input


CPCM Dielectric	-0.02687491Eh
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	-853.22986740	Eh
Nuclear Repulsion	1533.34154515	Eh
Electronic Energy	-2386.57141256	Eh
One Electron Energy	-4201.25564511	Eh
Two Electron Energy	1814.68423255	Eh
Potential Energy	-1702.38589206	Eh
Kinetic Energy	849.15602466	Eh
Virial Ratio	2.00479752
Dispersion correction	-0.022332205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.68052	30.21172	-1.46880
y	17.20824	-16.80538	0.40286
z	0.19757	-0.78990	-0.59233
μ [Debye]			4.15374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2298674	Eh
Final Single Point Energy	-853.25219961
CPCM Dielectric	-0.02687491	Eh
Nuclear Repulsion	1533.34154515	Eh
Dispersion correction	-0.022332205	Eh

Report data

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