Kinoprene_CONF626_water

Title:	Kinoprene_CONF626_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349910
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_CONF626_water
O	3.494100	-1.519967	-0.951452
O	3.251097	-2.646772	0.963306
C	-3.568958	-0.225308	-0.531509
C	-3.070374	0.963746	0.296540
C	-2.665147	2.177104	-0.530618
C	-2.154853	3.323375	0.334177
C	-1.804948	4.601280	-0.429074
C	-3.540792	-1.515421	0.286617
C	-4.978324	0.021333	-1.059044
C	-1.433081	5.714007	0.544047
C	-0.681169	4.381236	-1.436144
C	-2.199006	-2.076014	0.629943
C	-1.027258	-1.691118	0.111577
C	0.276459	-2.239139	0.471896
C	0.322462	-3.324749	1.497872
C	1.344783	-1.710323	-0.166318
C	2.751286	-2.034109	0.045510
C	4.903329	-1.715002	-0.883521
C	5.523494	-0.895659	0.150127
C	6.046117	-0.207220	0.983392
H	-2.908847	-0.348005	-1.398041
H	-3.853210	1.246627	1.010042
H	-2.210716	0.660782	0.901467
H	-1.892779	1.870218	-1.242640
H	-3.511153	2.529140	-1.129941
H	-1.271668	2.990422	0.893043
H	-2.915092	3.562072	1.085997
H	-2.698218	4.918724	-0.980409
H	-4.095644	-2.302727	-0.239222
H	-4.097325	-1.365340	1.219335
H	-5.312596	-0.796939	-1.699266
H	-5.692749	0.110976	-0.237059
H	-5.036093	0.938353	-1.646870
H	-0.541539	5.450041	1.118730
H	-2.236884	5.909996	1.256253
H	-1.220697	6.648742	0.021731
H	-0.948571	3.654853	-2.204332
H	-0.424038	5.310830	-1.947558
H	0.222551	4.019061	-0.938789
H	-2.218897	-2.876939	1.362565
H	-1.004833	-0.891936	-0.622317
H	1.304812	-3.765317	1.616099
H	-0.374772	-4.120374	1.233023
H	0.004615	-2.939363	2.468714
H	1.158926	-0.958541	-0.924598
H	5.283083	-1.423514	-1.862327
H	5.152052	-2.767848	-0.734347
H	6.508037	0.403300	1.727012

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	1.345380
O1	C18	1.424282
O2	C17	1.211411
C3	C4	1.532351
C3	H21	1.096211
C3	C9	1.524939
C3	C8	1.527912
C4	C5	1.523364
C4	H22	1.096330
C4	H23	1.093954
C5	C6	1.523879
C5	H24	1.094398
C5	H25	1.094917
C6	H26	1.096907
C6	H27	1.095524
C6	C7	1.529061
C7	H28	1.096664
C7	C10	1.524274
C7	C11	1.524955
C8	H30	1.096456
C8	C12	1.494164
C8	H29	1.097369
C9	H32	1.092748
C9	H33	1.090781
C9	H31	1.091417
C10	H36	1.091627
C10	H35	1.091672
C10	H34	1.093063
C11	H38	1.091699
C11	H37	1.090527
C11	H39	1.093271
C12	H40	1.085639
C12	C13	1.337850
C13	C14	1.459395
C13	H41	1.085263
C14	C15	1.494420
C14	C16	1.352139
C15	H42	1.083092
C15	H44	1.091826
C15	H43	1.090550
C16	C17	1.458753
C16	H45	1.083839
C18	H47	1.092063
C18	C19	1.457517
C18	H46	1.089605
C19	C20	1.200589
C20	H48	1.067275

Solvation input


CPCM Dielectric	-0.02708249Eh
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	-853.23267267	Eh
Nuclear Repulsion	1467.84376002	Eh
Electronic Energy	-2321.07643269	Eh
One Electron Energy	-4070.26858041	Eh
Two Electron Energy	1749.19214772	Eh
Potential Energy	-1702.38909824	Eh
Kinetic Energy	849.15642557	Eh
Virial Ratio	2.00480035
Dispersion correction	-0.018894905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.69970	31.24104	-1.45865
y	23.84527	-23.66238	0.18289
z	-1.97338	1.33520	-0.63818
μ [Debye]			4.07354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23267267	Eh
Final Single Point Energy	-853.25156758
CPCM Dielectric	-0.02708249	Eh
Nuclear Repulsion	1467.84376002	Eh
Dispersion correction	-0.018894905	Eh

Report data

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