Kinoprene_CONF140_water

Title:	Kinoprene_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350043
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_CONF140_water
O	3.708869	-0.454483	-0.031931
O	3.115277	-2.244210	1.166897
C	-4.301477	-0.296168	-0.395320
C	-3.686523	0.862538	0.389675
C	-2.948587	1.892795	-0.455665
C	-2.377207	3.028719	0.383971
C	-1.616483	4.095830	-0.405045
C	-3.259336	-1.064814	-1.230097
C	-5.069717	-1.227153	0.536045
C	-1.217595	5.247284	0.510543
C	-0.383674	3.527622	-1.100703
C	-2.107857	-1.567096	-0.427049
C	-0.843142	-1.177094	-0.623766
C	0.314625	-1.626254	0.142931
C	0.085037	-2.634599	1.221869
C	1.503616	-1.072293	-0.185124
C	2.808280	-1.353660	0.405210
C	5.049281	-0.597187	0.427441
C	5.727287	-1.718722	-0.209766
C	6.304186	-2.622499	-0.750583
H	-5.017338	0.122834	-1.111384
H	-4.484607	1.363556	0.948054
H	-3.001528	0.460926	1.145822
H	-2.141220	1.405181	-1.006469
H	-3.628255	2.301309	-1.211948
H	-1.708052	2.612318	1.147022
H	-3.195082	3.509510	0.931940
H	-2.290301	4.491370	-1.174702
H	-2.891826	-0.435631	-2.043384
H	-3.763591	-1.915956	-1.700201
H	-5.863841	-0.688888	1.056368
H	-5.534159	-2.047757	-0.013814
H	-4.422697	-1.664627	1.299334
H	-0.537851	4.904614	1.294833
H	-2.086591	5.691810	0.999410
H	-0.708460	6.039441	-0.041650
H	0.168997	4.310681	-1.623227
H	0.297435	3.072721	-0.376418
H	-0.635273	2.765133	-1.838777
H	-2.338674	-2.277159	0.361333
H	-0.639010	-0.462432	-1.416473
H	0.976856	-2.870753	1.788463
H	-0.301992	-3.561419	0.794443
H	-0.672959	-2.271523	1.917443
H	1.510597	-0.323229	-0.968478
H	5.089441	-0.692603	1.514380
H	5.547712	0.334425	0.160864
H	6.815221	-3.429197	-1.227178

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	1.424111
O1	C17	1.345612
O2	C17	1.211401
C3	C4	1.528720
C3	C8	1.540690
C3	H21	1.095795
C3	C9	1.524587
C4	H22	1.095328
C4	C5	1.523345
C4	H23	1.096480
C5	C6	1.523741
C5	H25	1.095808
C5	H24	1.092243
C6	H27	1.095605
C6	H26	1.096998
C6	C7	1.529697
C7	H28	1.096747
C7	C10	1.524224
C7	C11	1.525326
C8	H29	1.091957
C8	C12	1.490999
C8	H30	1.095314
C9	H32	1.091532
C9	H33	1.092075
C9	H31	1.091374
C10	H35	1.091672
C10	H36	1.091626
C10	H34	1.092971
C11	H38	1.093359
C11	H37	1.091631
C11	H39	1.090617
C12	C13	1.338022
C12	H40	1.085823
C13	C14	1.459450
C13	H41	1.086644
C14	C16	1.352107
C14	C15	1.494516
C15	H42	1.082654
C15	H44	1.090965
C15	H43	1.091549
C16	C17	1.459387
C16	H45	1.083877
C18	H46	1.091858
C18	H47	1.089678
C18	C19	1.457246
C19	C20	1.200878
C20	H48	1.067268

Solvation input


CPCM Dielectric	-0.02678848Eh
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	-853.23381238	Eh
Nuclear Repulsion	1494.37792891	Eh
Electronic Energy	-2347.61174128	Eh
One Electron Energy	-4123.22685981	Eh
Two Electron Energy	1775.61511853	Eh
Potential Energy	-1702.39188247	Eh
Kinetic Energy	849.15807009	Eh
Virial Ratio	2.00479975
Dispersion correction	-0.020214972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.27261	31.91898	-1.35364
y	19.60111	-18.88625	0.71485
z	-0.02558	-0.48428	-0.50985
μ [Debye]			4.10112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23381238	Eh
Final Single Point Energy	-853.25402735
CPCM Dielectric	-0.02678848	Eh
Nuclear Repulsion	1494.37792891	Eh
Dispersion correction	-0.020214972	Eh

Report data

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