Kinoprene_CONF406_water

Title:	Kinoprene_CONF406_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349950
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_CONF406_water
O	4.881138	-1.567992	1.434228
O	4.323351	-2.510401	-0.514617
C	-2.631421	0.964010	0.380210
C	-2.958428	1.017460	-1.113570
C	-3.654818	2.294802	-1.578645
C	-5.012297	2.527568	-0.925497
C	-5.817359	3.681554	-1.525352
C	-2.116914	-0.425827	0.799349
C	-1.657590	2.058971	0.795655
C	-7.211757	3.729690	-0.911185
C	-5.114221	5.023047	-1.349896
C	-0.865070	-0.849380	0.109257
C	0.323998	-0.951957	0.713819
C	1.560305	-1.394483	0.075698
C	1.505316	-1.755062	-1.374100
C	2.662587	-1.437478	0.856949
C	3.994510	-1.899196	0.478554
C	6.232602	-1.975145	1.244211
C	6.404888	-3.408123	1.444235
C	6.560050	-4.583561	1.637454
H	-3.559656	1.111189	0.941552
H	-2.034702	0.895648	-1.688931
H	-3.590494	0.159465	-1.368659
H	-3.000429	3.154332	-1.410376
H	-3.791330	2.234336	-2.663366
H	-4.890070	2.710896	0.148114
H	-5.601794	1.607431	-1.009299
H	-5.926702	3.492309	-2.600169
H	-2.899686	-1.159858	0.581923
H	-1.962811	-0.433892	1.881440
H	-0.727820	2.008541	0.224603
H	-2.080863	3.052909	0.644248
H	-1.399452	1.977091	1.853298
H	-7.744551	2.787317	-1.052436
H	-7.818316	4.520883	-1.355987
H	-7.160244	3.920934	0.163647
H	-4.939628	5.235253	-0.291741
H	-4.148567	5.054766	-1.855938
H	-5.716689	5.839204	-1.753422
H	-0.954250	-1.085447	-0.946365
H	0.392442	-0.713273	1.771747
H	2.478680	-1.948575	-1.807136
H	1.037318	-0.950873	-1.942874
H	0.886711	-2.642785	-1.518985
H	2.568835	-1.102162	1.883298
H	6.807266	-1.427533	1.990632
H	6.602665	-1.677872	0.260972
H	6.694892	-5.629131	1.803308

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	1.345035
O1	C18	1.424196
O2	C17	1.211650
C3	C8	1.540143
C3	H21	1.094709
C3	C4	1.530088
C3	C9	1.523116
C4	H23	1.095780
C4	H22	1.095056
C4	C5	1.527369
C5	C6	1.524313
C5	H25	1.094948
C5	H24	1.093312
C6	H26	1.095988
C6	H27	1.095984
C6	C7	1.529586
C7	H28	1.096814
C7	C11	1.524727
C7	C10	1.524423
C8	H30	1.093039
C8	H29	1.094901
C8	C12	1.490885
C9	H33	1.091764
C9	H31	1.092298
C9	H32	1.090870
C10	H34	1.091736
C10	H35	1.091673
C10	H36	1.092928
C11	H37	1.093255
C11	H39	1.091748
C11	H38	1.090675
C12	C13	1.337871
C12	H40	1.085366
C13	H41	1.086677
C13	C14	1.459960
C14	C16	1.351750
C14	C15	1.494977
C15	H42	1.082776
C15	H44	1.091657
C15	H43	1.090526
C16	H45	1.083798
C16	C17	1.459584
C18	C19	1.457092
C18	H47	1.091823
C18	H46	1.089615
C19	C20	1.201276
C20	H48	1.067196

Solvation input


CPCM Dielectric	-0.02674562Eh
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	-853.23268520	Eh
Nuclear Repulsion	1422.83071789	Eh
Electronic Energy	-2276.06340309	Eh
One Electron Energy	-3980.09701809	Eh
Two Electron Energy	1704.03361500	Eh
Potential Energy	-1702.38747355	Eh
Kinetic Energy	849.15478835	Eh
Virial Ratio	2.00480230
Dispersion correction	-0.019282544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.16815	47.94926	-1.21889
y	29.26024	-28.43213	0.82811
z	-8.78761	9.15811	0.37050
μ [Debye]			3.86214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2326852	Eh
Final Single Point Energy	-853.25196775
CPCM Dielectric	-0.02674562	Eh
Nuclear Repulsion	1422.83071789	Eh
Dispersion correction	-0.019282544	Eh

Report data

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