Kinoprene_CONF79_water

Title:	Kinoprene_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349885
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_CONF79_water
O	4.282782	-1.209493	1.186298
O	3.773178	-2.599055	-0.487500
C	-3.652104	-0.152364	0.199901
C	-2.881437	1.163923	0.097491
C	-3.541721	2.229539	-0.769549
C	-2.663915	3.466914	-0.920992
C	-3.193077	4.521763	-1.893354
C	-2.831266	-1.209036	0.957819
C	-5.004801	0.023283	0.879323
C	-4.522167	5.113503	-1.437979
C	-2.161083	5.626367	-2.087715
C	-1.570200	-1.587086	0.260107
C	-0.346326	-1.423106	0.774483
C	0.904978	-1.797325	0.122233
C	0.826037	-2.399974	-1.243422
C	2.041836	-1.545035	0.808459
C	3.407371	-1.858691	0.398788
C	5.668899	-1.416143	0.932279
C	6.115095	-2.735962	1.358577
C	6.505830	-3.808557	1.731465
H	-3.824267	-0.527965	-0.816504
H	-2.720817	1.560649	1.107482
H	-1.884370	0.962829	-0.307569
H	-3.748654	1.809488	-1.760647
H	-4.510522	2.509179	-0.348197
H	-1.670861	3.150029	-1.258503
H	-2.513201	3.930428	0.061568
H	-3.351803	4.033755	-2.862680
H	-3.447869	-2.107855	1.068173
H	-2.612676	-0.848644	1.967665
H	-5.536056	-0.927405	0.951473
H	-4.884501	0.411732	1.893796
H	-5.650485	0.714169	0.336691
H	-4.422506	5.584333	-0.456421
H	-5.308081	4.360684	-1.364883
H	-4.871913	5.877902	-2.134667
H	-1.208649	5.226692	-2.441204
H	-2.498912	6.366400	-2.815652
H	-1.969139	6.152613	-1.149209
H	-1.690662	-2.017102	-0.730362
H	-0.254706	-0.985310	1.764585
H	1.794196	-2.547173	-1.705964
H	0.231274	-1.761129	-1.897720
H	0.319014	-3.366006	-1.203277
H	1.953973	-1.053216	1.770242
H	6.185506	-0.648926	1.508289
H	5.907811	-1.253252	-0.120985
H	6.849341	-4.763855	2.061240

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	1.424272
O1	C17	1.344609
O2	C17	1.211388
C3	C4	1.528734
C3	C9	1.523895
C3	H21	1.097176
C3	C8	1.537781
C4	C5	1.524228
C4	H22	1.096938
C4	H23	1.094831
C5	C6	1.524656
C5	H25	1.092846
C5	H24	1.096148
C6	H27	1.096806
C6	C7	1.529120
C6	H26	1.095667
C7	C10	1.524468
C7	C11	1.524119
C7	H28	1.096786
C8	H30	1.094282
C8	H29	1.095561
C8	C12	1.489970
C9	H31	1.091442
C9	H33	1.090266
C9	H32	1.092941
C10	H34	1.093192
C10	H35	1.090752
C10	H36	1.091789
C11	H39	1.092964
C11	H38	1.091636
C11	H37	1.091707
C12	C13	1.337662
C12	H40	1.086487
C13	H41	1.086444
C13	C14	1.459874
C14	C15	1.494801
C14	C16	1.351667
C15	H44	1.091743
C15	H42	1.083026
C15	H43	1.090858
C16	H45	1.083805
C16	C17	1.459759
C18	H46	1.089629
C18	H47	1.092235
C18	C19	1.456964
C19	C20	1.200908
C20	H48	1.067401

Solvation input


CPCM Dielectric	-0.02684893Eh
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	-853.23483666	Eh
Nuclear Repulsion	1428.19481459	Eh
Electronic Energy	-2281.42965126	Eh
One Electron Energy	-3990.88922690	Eh
Two Electron Energy	1709.45957564	Eh
Potential Energy	-1702.39034021	Eh
Kinetic Energy	849.15550354	Eh
Virial Ratio	2.00480399
Dispersion correction	-0.018403561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.44898	41.16810	-1.28088
y	28.34917	-27.63505	0.71412
z	-8.72735	8.99081	0.26346
μ [Debye]			3.78723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23483666	Eh
Final Single Point Energy	-853.25324022
CPCM Dielectric	-0.02684893	Eh
Nuclear Repulsion	1428.19481459	Eh
Dispersion correction	-0.018403561	Eh

Report data

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