Kinoprene_CONF723_water

Title:	Kinoprene_CONF723_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349891
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_CONF723_water
O	4.439188	-1.686520	1.017641
O	3.555564	-3.467207	-0.005218
C	-3.021707	0.199645	-0.931081
C	-3.982990	1.384906	-0.827595
C	-3.355399	2.687163	-0.341957
C	-4.343346	3.847649	-0.396593
C	-3.807524	5.203203	0.075351
C	-2.492229	-0.213274	0.453769
C	-3.698849	-0.968370	-1.639088
C	-3.395544	5.184300	1.543571
C	-2.668246	5.711443	-0.802291
C	-1.456013	-1.283772	0.383452
C	-0.153070	-1.058418	0.587017
C	0.909001	-2.050609	0.456221
C	0.513429	-3.454707	0.130274
C	2.172816	-1.610972	0.649163
C	3.404854	-2.380583	0.508867
C	5.733033	-2.273743	0.918777
C	6.246017	-2.237162	-0.444690
C	6.692287	-2.194755	-1.558995
H	-2.161355	0.515377	-1.533446
H	-4.417297	1.558323	-1.818199
H	-4.821529	1.112958	-0.175524
H	-2.985844	2.568120	0.679724
H	-2.479473	2.908816	-0.960085
H	-5.222107	3.590469	0.205177
H	-4.705706	3.954394	-1.424948
H	-4.636303	5.913270	-0.022191
H	-3.339026	-0.562302	1.055362
H	-2.072747	0.655908	0.964126
H	-4.078039	-0.664347	-2.616187
H	-3.018976	-1.805434	-1.803358
H	-4.546219	-1.339957	-1.057626
H	-4.199484	4.808541	2.179949
H	-3.142533	6.187061	1.892689
H	-2.520300	4.553668	1.711381
H	-2.952099	5.728734	-1.856573
H	-2.381575	6.727193	-0.523506
H	-1.776248	5.088441	-0.711082
H	-1.798395	-2.280367	0.123899
H	0.164698	-0.051817	0.844825
H	-0.266004	-3.791018	0.815107
H	1.335233	-4.157872	0.185974
H	0.090808	-3.505854	-0.875184
H	2.310261	-0.573363	0.930902
H	5.735939	-3.295865	1.302827
H	6.371982	-1.676718	1.568964
H	7.083568	-2.155648	-2.551187

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	1.345519
O1	C18	1.424303
O2	C17	1.211507
C3	C4	1.529581
C3	C9	1.524485
C3	C8	1.539045
C3	H21	1.096693
C4	C5	1.524988
C4	H23	1.096494
C4	H22	1.095442
C5	H25	1.094741
C5	H24	1.092966
C5	C6	1.525042
C6	C7	1.532111
C6	H27	1.095542
C6	H26	1.095669
C7	C10	1.525043
C7	C11	1.525293
C7	H28	1.095712
C8	H29	1.095810
C8	C12	1.491527
C8	H30	1.091745
C9	H32	1.090820
C9	H31	1.091301
C9	H33	1.092800
C10	H35	1.091525
C10	H36	1.091746
C10	H34	1.092013
C11	H38	1.091627
C11	H37	1.091962
C11	H39	1.091838
C12	C13	1.337865
C12	H40	1.085263
C13	C14	1.459296
C13	H41	1.086594
C14	C16	1.351938
C14	C15	1.494727
C15	H42	1.090696
C15	H43	1.083008
C15	H44	1.091866
C16	H45	1.083928
C16	C17	1.459418
C18	H46	1.091896
C18	C19	1.457235
C18	H47	1.089696
C19	C20	1.201096
C20	H48	1.067275

Solvation input


CPCM Dielectric	-0.02691877Eh
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	-853.23249675	Eh
Nuclear Repulsion	1423.85464816	Eh
Electronic Energy	-2277.08714491	Eh
One Electron Energy	-3982.16106872	Eh
Two Electron Energy	1705.07392381	Eh
Potential Energy	-1702.38607469	Eh
Kinetic Energy	849.15357793	Eh
Virial Ratio	2.00480351
Dispersion correction	-0.018557688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.81195	40.65852	-1.15343
y	27.91272	-27.01865	0.89406
z	-3.03504	3.44883	0.41379
μ [Debye]			3.85565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23249675	Eh
Final Single Point Energy	-853.25105444
CPCM Dielectric	-0.02691877	Eh
Nuclear Repulsion	1423.85464816	Eh
Dispersion correction	-0.018557688	Eh

Report data

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