Kinoprene_CONF149_water

Title:	Kinoprene_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350037
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_CONF149_water
O	3.698033	-1.414778	1.298106
O	3.234460	-2.322296	-0.690667
C	-4.240429	-0.394800	-0.317062
C	-3.456094	0.687931	-1.064356
C	-2.900788	1.816719	-0.203321
C	-2.133950	2.839561	-1.033427
C	-1.609253	4.045349	-0.252345
C	-3.398858	-1.103267	0.756482
C	-5.526812	0.142522	0.299055
C	-0.601227	3.643631	0.818622
C	-0.993792	5.063857	-1.204952
C	-2.136994	-1.679176	0.214608
C	-0.914779	-1.371884	0.663883
C	0.337328	-1.896833	0.128312
C	0.252335	-2.876746	-0.996884
C	1.477303	-1.462270	0.710699
C	2.845937	-1.799748	0.330815
C	5.086121	-1.644466	1.077317
C	5.645439	-0.715308	0.104330
C	6.123542	0.061783	-0.676466
H	-4.519721	-1.150953	-1.059670
H	-2.626135	0.218515	-1.603564
H	-4.106585	1.113101	-1.836015
H	-3.714265	2.322452	0.326712
H	-2.246304	1.402164	0.568403
H	-2.786952	3.200061	-1.836149
H	-1.290772	2.344703	-1.531048
H	-2.462971	4.520562	0.245747
H	-4.004109	-1.914875	1.175572
H	-3.178812	-0.420757	1.581543
H	-5.327211	0.861956	1.095394
H	-6.144697	0.641626	-0.449680
H	-6.122185	-0.663397	0.732014
H	0.247837	3.114850	0.377144
H	-1.037932	2.990079	1.574794
H	-0.207834	4.519497	1.338135
H	-1.710936	5.390940	-1.960252
H	-0.648244	5.952105	-0.672843
H	-0.133689	4.639837	-1.729437
H	-2.253196	-2.380614	-0.607053
H	-0.824798	-0.662632	1.482169
H	1.211642	-3.287859	-1.284977
H	-0.193401	-2.406663	-1.875320
H	-0.401149	-3.704812	-0.719452
H	1.389191	-0.790129	1.556489
H	5.274678	-2.675887	0.772832
H	5.562218	-1.495624	2.046135
H	6.543626	0.750295	-1.375087

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	1.424181
O1	C17	1.345333
O2	C17	1.211376
C3	C4	1.531645
C3	H21	1.096010
C3	C9	1.524171
C3	C8	1.537096
C4	H22	1.095413
C4	H23	1.095156
C4	C5	1.524437
C5	H24	1.094735
C5	H25	1.093510
C5	C6	1.524245
C6	C7	1.529484
C6	H27	1.097023
C6	H26	1.095780
C7	C11	1.524339
C7	H28	1.096703
C7	C10	1.524619
C8	C12	1.489161
C8	H29	1.095752
C8	H30	1.093145
C9	H31	1.091596
C9	H33	1.091526
C9	H32	1.091554
C10	H34	1.093353
C10	H36	1.091693
C10	H35	1.090705
C11	H38	1.091571
C11	H39	1.093003
C11	H37	1.091676
C12	H40	1.086575
C12	C13	1.337941
C13	H41	1.086613
C13	C14	1.459514
C14	C16	1.351874
C14	C15	1.494496
C15	H42	1.082719
C15	H43	1.091471
C15	H44	1.090735
C16	C17	1.459919
C16	H45	1.083927
C18	H47	1.089693
C18	H46	1.091831
C18	C19	1.457009
C19	C20	1.200873
C20	H48	1.067048

Solvation input


CPCM Dielectric	-0.02676406Eh
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	-853.23398329	Eh
Nuclear Repulsion	1487.96011413	Eh
Electronic Energy	-2341.19409742	Eh
One Electron Energy	-4110.52389879	Eh
Two Electron Energy	1769.32980137	Eh
Potential Energy	-1702.39010622	Eh
Kinetic Energy	849.15612292	Eh
Virial Ratio	2.00480225
Dispersion correction	-0.019852354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.50764	32.12077	-1.38687
y	20.68814	-20.55392	0.13422
z	-3.26794	3.96161	0.69367
μ [Debye]			3.95624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23398329	Eh
Final Single Point Energy	-853.25383565
CPCM Dielectric	-0.02676406	Eh
Nuclear Repulsion	1487.96011413	Eh
Dispersion correction	-0.019852354	Eh

Report data

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