Kinoprene_CONF301_water

Title:	Kinoprene_CONF301_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349982
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_CONF301_water
O	3.749915	-0.325402	0.272553
O	3.283001	-2.313605	-0.634603
C	-4.276640	-0.434127	0.034874
C	-3.626023	0.511216	-0.979430
C	-2.964733	1.754148	-0.393359
C	-2.182279	2.529308	-1.448970
C	-1.346059	3.701614	-0.925670
C	-3.274529	-0.966376	1.073904
C	-5.464783	0.202490	0.745792
C	-2.201075	4.767920	-0.250122
C	-0.222890	3.239000	-0.001733
C	-2.054417	-1.561715	0.461604
C	-0.820021	-1.080192	0.647730
C	0.401403	-1.620542	0.061015
C	0.277459	-2.827295	-0.811476
C	1.548099	-0.965431	0.352305
C	2.901137	-1.311461	-0.070715
C	5.127383	-0.509676	-0.036915
C	5.760745	-1.480636	0.845968
C	6.298644	-2.259218	1.585638
H	-4.648444	-1.296228	-0.530310
H	-2.875882	-0.047575	-1.549195
H	-4.383855	0.815849	-1.708979
H	-3.721769	2.399788	0.060525
H	-2.289436	1.463981	0.415759
H	-2.877488	2.900347	-2.209958
H	-1.512427	1.834082	-1.967359
H	-0.876477	4.163565	-1.801261
H	-3.782502	-1.732901	1.668924
H	-2.992833	-0.170755	1.768497
H	-5.965928	-0.516510	1.396635
H	-5.159211	1.045566	1.368453
H	-6.203370	0.569958	0.031069
H	-1.604630	5.645499	0.006409
H	-2.649353	4.400255	0.675128
H	-3.012915	5.101919	-0.899734
H	0.395031	2.472916	-0.475676
H	0.432123	4.070225	0.265784
H	-0.607582	2.819556	0.930240
H	-2.212673	-2.422689	-0.181872
H	-0.695856	-0.210731	1.287665
H	1.219662	-3.155241	-1.231747
H	-0.408214	-2.620615	-1.634853
H	-0.152290	-3.657670	-0.248676
H	1.477594	-0.079489	0.972783
H	5.588516	0.468179	0.098886
H	5.266162	-0.796915	-1.081117
H	6.769822	-2.955775	2.242603

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	1.423779
O1	C17	1.345574
O2	C17	1.211644
C3	C4	1.531597
C3	H21	1.095851
C3	C9	1.523932
C3	C8	1.538538
C4	H23	1.095149
C4	H22	1.095258
C4	C5	1.525013
C5	C6	1.525589
C5	H24	1.093602
C5	H25	1.093112
C6	C7	1.532125
C6	H26	1.095485
C6	H27	1.095796
C7	H28	1.095703
C7	C11	1.526165
C7	C10	1.524607
C8	C12	1.489300
C8	H29	1.095283
C8	H30	1.093080
C9	H31	1.091652
C9	H33	1.091500
C9	H32	1.091723
C10	H35	1.091887
C10	H34	1.091650
C10	H36	1.092078
C11	H37	1.092398
C11	H38	1.091578
C11	H39	1.092014
C12	H40	1.086454
C12	C13	1.337999
C13	C14	1.458797
C13	H41	1.086690
C14	C16	1.352380
C14	C15	1.494274
C15	H42	1.082554
C15	H43	1.091244
C15	H44	1.091307
C16	H45	1.083908
C16	C17	1.459244
C18	H46	1.089627
C18	H47	1.091844
C18	C19	1.457187
C19	C20	1.201098
C20	H48	1.067147

Solvation input


CPCM Dielectric	-0.02657494Eh
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	-853.23201080	Eh
Nuclear Repulsion	1508.03375796	Eh
Electronic Energy	-2361.26576876	Eh
One Electron Energy	-4150.57416890	Eh
Two Electron Energy	1789.30840014	Eh
Potential Energy	-1702.38952944	Eh
Kinetic Energy	849.15751864	Eh
Virial Ratio	2.00479828
Dispersion correction	-0.021211053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.18128	33.83315	-1.34813
y	19.32171	-18.63406	0.68764
z	-2.43545	2.60469	0.16923
μ [Debye]			3.87067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2320108	Eh
Final Single Point Energy	-853.25322185
CPCM Dielectric	-0.02657494	Eh
Nuclear Repulsion	1508.03375796	Eh
Dispersion correction	-0.021211053	Eh

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