Kinoprene_CONF522_water

Title:	Kinoprene_CONF522_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349928
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_CONF522_water
O	4.199253	-3.239207	1.480282
O	4.286195	-2.018273	-0.390795
C	-2.921842	0.576398	0.685361
C	-3.095662	1.208137	-0.696972
C	-3.854242	2.531294	-0.687684
C	-4.041685	3.089569	-2.094645
C	-4.846230	4.389435	-2.196335
C	-2.449734	-0.885573	0.589802
C	-1.996715	1.391290	1.581609
C	-6.294503	4.210905	-1.752743
C	-4.187937	5.540991	-1.444269
C	-1.105089	-1.048025	-0.032662
C	-0.041227	-1.540806	0.611389
C	1.293539	-1.698274	0.042194
C	1.495866	-1.290358	-1.381720
C	2.237821	-2.222219	0.854849
C	3.644242	-2.452671	0.540060
C	5.587144	-3.531267	1.350055
C	6.416447	-2.378006	1.676189
C	7.109501	-1.438973	1.960698
H	-3.909254	0.542426	1.159939
H	-2.114484	1.359819	-1.160713
H	-3.631007	0.503757	-1.343368
H	-4.827206	2.376886	-0.210207
H	-3.322239	3.259764	-0.069916
H	-4.529080	2.329072	-2.714706
H	-3.054855	3.253423	-2.541249
H	-4.861919	4.659457	-3.258149
H	-3.181341	-1.442404	-0.005589
H	-2.447907	-1.329462	1.588567
H	-1.842154	0.898451	2.543634
H	-1.015247	1.530200	1.122856
H	-2.404348	2.381330	1.788129
H	-6.879022	5.110997	-1.952197
H	-6.370524	4.008322	-0.682595
H	-6.775084	3.384542	-2.280692
H	-4.206719	5.383230	-0.364060
H	-3.145024	5.669901	-1.741038
H	-4.704014	6.482470	-1.641416
H	-1.011430	-0.737490	-1.068732
H	-0.156339	-1.847449	1.647473
H	0.759679	-1.782671	-2.018574
H	2.481681	-1.527224	-1.762265
H	1.337539	-0.216125	-1.493506
H	1.938329	-2.518654	1.853383
H	5.823855	-3.902204	0.350684
H	5.781542	-4.339094	2.054696
H	7.725459	-0.603027	2.207016

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	1.424254
O1	C17	1.345620
O2	C17	1.211320
C3	C8	1.539278
C3	H21	1.096066
C3	C4	1.529756
C3	C9	1.524195
C4	H22	1.095798
C4	C5	1.525213
C4	H23	1.095707
C5	H24	1.094753
C5	C6	1.525236
C5	H25	1.093313
C6	H27	1.095508
C6	H26	1.095621
C6	C7	1.532085
C7	C10	1.525169
C7	H28	1.095722
C7	C11	1.524806
C8	H29	1.095354
C8	H30	1.092965
C8	C12	1.490611
C9	H32	1.092259
C9	H31	1.091912
C9	H33	1.090410
C10	H34	1.091609
C10	H36	1.092046
C10	H35	1.091804
C11	H38	1.091951
C11	H37	1.091830
C11	H39	1.091598
C12	C13	1.337698
C12	H40	1.085654
C13	C14	1.459582
C13	H41	1.086624
C14	C15	1.494946
C14	C16	1.351516
C15	H44	1.091577
C15	H43	1.082936
C15	H42	1.090837
C16	C17	1.459527
C16	H45	1.083808
C18	C19	1.457435
C18	H47	1.089447
C18	H46	1.091956
C19	C20	1.201271
C20	H48	1.067184

Solvation input


CPCM Dielectric	-0.02675845Eh
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	-853.23253045	Eh
Nuclear Repulsion	1422.09938452	Eh
Electronic Energy	-2275.33191498	Eh
One Electron Energy	-3978.71045020	Eh
Two Electron Energy	1703.37853522	Eh
Potential Energy	-1702.38868004	Eh
Kinetic Energy	849.15614959	Eh
Virial Ratio	2.00480051
Dispersion correction	-0.018950033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.61900	44.13156	-1.48744
y	30.53860	-30.65991	-0.12131
z	-9.60758	9.89164	0.28406
μ [Debye]			3.86142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23253045	Eh
Final Single Point Energy	-853.25148049
CPCM Dielectric	-0.02675845	Eh
Nuclear Repulsion	1422.09938452	Eh
Dispersion correction	-0.018950033	Eh

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