Kinoprene_CONF137_water

Title:	Kinoprene_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350046
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_CONF137_water
O	3.187164	-1.319574	-1.092353
O	2.881579	-1.108416	1.112474
C	-3.906055	-0.008276	-0.953008
C	-3.883242	1.280524	-0.125074
C	-2.613193	1.618729	0.655208
C	-1.380151	1.851831	-0.211033
C	-0.083425	2.057790	0.575460
C	-3.812884	-1.290873	-0.104482
C	-5.185641	-0.051260	-1.783289
C	1.109198	2.161999	-0.368566
C	-0.143853	3.279453	1.485656
C	-2.490053	-1.500971	0.566618
C	-1.346630	-1.668764	-0.106847
C	-0.021631	-1.671171	0.497217
C	0.073445	-1.748632	1.987759
C	1.025133	-1.543573	-0.349969
C	2.417556	-1.318331	0.012199
C	4.568356	-1.018615	-0.923461
C	4.783714	0.389574	-0.615677
C	4.960984	1.553229	-0.377255
H	-3.059228	-0.003995	-1.647389
H	-4.095411	2.115601	-0.801976
H	-4.725888	1.247078	0.574785
H	-2.821021	2.521458	1.236613
H	-2.397600	0.841433	1.394241
H	-1.550634	2.722695	-0.856115
H	-1.238049	1.000947	-0.883831
H	0.067209	1.172978	1.206189
H	-4.015234	-2.143392	-0.760440
H	-4.610808	-1.281292	0.641923
H	-6.070750	-0.073189	-1.142805
H	-5.268542	0.825505	-2.427652
H	-5.219095	-0.935198	-2.422429
H	2.047422	2.246477	0.183650
H	1.026574	3.042849	-1.010685
H	1.187137	1.288273	-1.018825
H	0.803023	3.427059	2.008662
H	-0.344866	4.186195	0.908924
H	-0.921381	3.193363	2.245608
H	-2.473452	-1.465354	1.650413
H	-1.375694	-1.690271	-1.193042
H	-0.216679	-0.796530	2.437749
H	1.068948	-1.993017	2.338759
H	-0.614160	-2.502298	2.370650
H	0.819113	-1.535539	-1.413845
H	5.037660	-1.265927	-1.875304
H	5.023796	-1.650753	-0.158357
H	5.122356	2.583770	-0.151808

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	1.423655
O1	C17	1.346229
O2	C17	1.212430
C3	H21	1.095125
C3	C9	1.525960
C3	C8	1.540692
C3	C4	1.531992
C4	C5	1.528479
C4	H23	1.095889
C4	H22	1.095703
C5	H25	1.094001
C5	H24	1.093684
C5	C6	1.524829
C6	H26	1.097087
C6	H27	1.094008
C6	C7	1.530519
C7	H28	1.096997
C7	C11	1.524654
C7	C10	1.524596
C8	C12	1.498132
C8	H30	1.092655
C8	H29	1.094539
C9	H31	1.092757
C9	H33	1.091314
C9	H32	1.091235
C10	H36	1.091929
C10	H35	1.093179
C10	H34	1.091945
C11	H38	1.093255
C11	H37	1.091740
C11	H39	1.090637
C12	C13	1.337582
C12	H40	1.084507
C13	H41	1.086797
C13	C14	1.456201
C14	C15	1.495579
C14	C16	1.352672
C15	H42	1.092319
C15	H43	1.083490
C15	H44	1.089687
C16	H45	1.083670
C16	C17	1.456277
C18	H47	1.091974
C18	H46	1.089686
C18	C19	1.457431
C19	C20	1.200984
C20	H48	1.067184

Solvation input


CPCM Dielectric	-0.02725790Eh
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	-853.22900570	Eh
Nuclear Repulsion	1597.78150428	Eh
Electronic Energy	-2451.01050998	Eh
One Electron Energy	-4330.39869624	Eh
Two Electron Energy	1879.38818626	Eh
Potential Energy	-1702.38724595	Eh
Kinetic Energy	849.15824025	Eh
Virial Ratio	2.00479388
Dispersion correction	-0.025602899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.64362	25.29827	-1.34535
y	13.64915	-13.82057	-0.17143
z	1.33552	-1.89201	-0.55648
μ [Debye]			3.72617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2290057	Eh
Final Single Point Energy	-853.2546086
CPCM Dielectric	-0.0272579	Eh
Nuclear Repulsion	1597.78150428	Eh
Dispersion correction	-0.025602899	Eh

Report data

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