Kinoprene_CONF305_water

Title:	Kinoprene_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349980
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_CONF305_water
O	3.788722	-0.362029	0.302517
O	3.299173	-2.330679	-0.634537
C	-4.259319	-0.436664	0.038915
C	-3.623603	0.511615	-0.982232
C	-2.980622	1.767623	-0.403964
C	-2.230646	2.562440	-1.468535
C	-1.423709	3.759202	-0.954568
C	-3.248904	-0.947443	1.080080
C	-5.456526	0.186415	0.746578
C	-2.302817	4.801765	-0.273070
C	-0.279609	3.330775	-0.040088
C	-2.029204	-1.543524	0.468090
C	-0.793072	-1.065841	0.653041
C	0.425622	-1.617499	0.070655
C	0.292453	-2.820355	-0.805985
C	1.578175	-0.974216	0.365596
C	2.927824	-1.330737	-0.059714
C	5.164786	-0.558900	-0.005554
C	5.781325	-1.553631	0.862698
C	6.306857	-2.353533	1.588191
H	-4.618881	-1.307911	-0.520233
H	-2.865793	-0.039207	-1.549755
H	-4.386812	0.800712	-1.712546
H	-3.744804	2.396105	0.061954
H	-2.287802	1.490115	0.394777
H	-2.944014	2.912654	-2.222594
H	-1.546773	1.885779	-1.993131
H	-0.975676	4.233157	-1.835025
H	-3.748591	-1.709839	1.687493
H	-2.968922	-0.141228	1.763097
H	-6.199974	0.539773	0.029758
H	-5.947653	-0.536762	1.400417
H	-5.163925	1.036830	1.365512
H	-1.729542	5.697002	-0.024723
H	-2.731079	4.424059	0.657640
H	-3.130604	5.110255	-0.915169
H	0.358768	2.585974	-0.520600
H	0.350590	4.182002	0.224268
H	-0.644009	2.897577	0.893740
H	-2.188996	-2.407732	-0.170684
H	-0.664755	-0.195413	1.290858
H	-0.398217	-2.609544	-1.624126
H	-0.135328	-3.651641	-0.242837
H	1.231080	-3.149170	-1.233600
H	1.515710	-0.090762	0.990363
H	5.637906	0.410413	0.149592
H	5.303478	-0.828780	-1.054476
H	6.773647	-3.065843	2.231430

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	1.423804
O1	C17	1.345642
O2	C17	1.211695
C3	C4	1.531701
C3	H21	1.095903
C3	C9	1.523916
C3	C8	1.538135
C4	H23	1.095182
C4	H22	1.095337
C4	C5	1.524918
C5	C6	1.525618
C5	H24	1.093638
C5	H25	1.093159
C6	C7	1.532171
C6	H26	1.095513
C6	H27	1.095789
C7	H28	1.095706
C7	C11	1.526037
C7	C10	1.524535
C8	C12	1.489131
C8	H29	1.095393
C8	H30	1.093108
C9	H32	1.091648
C9	H31	1.091516
C9	H33	1.091742
C10	H35	1.091921
C10	H34	1.091682
C10	H36	1.092103
C11	H37	1.092312
C11	H38	1.091615
C11	H39	1.092009
C12	H40	1.086472
C12	C13	1.338062
C13	C14	1.459012
C13	H41	1.086702
C14	C16	1.352472
C14	C15	1.494354
C15	H44	1.082587
C15	H42	1.091247
C15	H43	1.091407
C16	H45	1.083848
C16	C17	1.459297
C18	H46	1.089716
C18	H47	1.091929
C18	C19	1.457214
C19	C20	1.200986
C20	H48	1.067256

Solvation input


CPCM Dielectric	-0.02661220Eh
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	-853.23219872	Eh
Nuclear Repulsion	1504.09762217	Eh
Electronic Energy	-2357.32982088	Eh
One Electron Energy	-4142.70645366	Eh
Two Electron Energy	1785.37663277	Eh
Potential Energy	-1702.38809157	Eh
Kinetic Energy	849.15589285	Eh
Virial Ratio	2.00480042
Dispersion correction	-0.021013641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.53602	34.19667	-1.33934
y	19.67333	-18.98128	0.69205
z	-2.59294	2.77446	0.18152
μ [Debye]			3.85962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23219872	Eh
Final Single Point Energy	-853.25321236
CPCM Dielectric	-0.0266122	Eh
Nuclear Repulsion	1504.09762217	Eh
Dispersion correction	-0.021013641	Eh

Report data

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