Kinoprene_CONF206_water

Title:	Kinoprene_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350013
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_CONF206_water
O	4.066299	-0.679113	0.612464
O	3.504182	-2.554839	-0.462772
C	-4.077167	-0.508439	-0.017350
C	-3.518165	0.547426	-0.975820
C	-3.045588	1.844276	-0.327689
C	-2.523695	2.839848	-1.357428
C	-2.011709	4.159312	-0.776685
C	-3.041350	-0.980232	1.012778
C	-5.341491	-0.040057	0.694059
C	-1.333430	4.988525	-1.861515
C	-3.125063	4.964752	-0.115284
C	-1.809644	-1.537167	0.388996
C	-0.570656	-1.100240	0.641541
C	0.650520	-1.662337	0.074185
C	0.508178	-2.759870	-0.930473
C	1.818627	-1.136817	0.506726
C	3.166323	-1.562809	0.143929
C	5.442725	-0.964995	0.385004
C	5.918141	-2.060821	1.219660
C	6.322773	-2.946662	1.922189
H	-4.344907	-1.378412	-0.628145
H	-2.688553	0.111065	-1.542621
H	-4.290830	0.782871	-1.715404
H	-3.865854	2.291522	0.239814
H	-2.251332	1.635347	0.396650
H	-3.311937	3.057335	-2.088418
H	-1.713048	2.364880	-1.921164
H	-1.261436	3.922374	-0.012616
H	-3.505424	-1.766088	1.619616
H	-2.785993	-0.168915	1.699492
H	-5.141744	0.785974	1.378855
H	-6.095267	0.297650	-0.019467
H	-5.782315	-0.848097	1.280683
H	-2.038061	5.244893	-2.656614
H	-0.503684	4.446697	-2.319338
H	-0.935947	5.923210	-1.461541
H	-3.914399	5.198982	-0.834360
H	-3.585557	4.431450	0.717176
H	-2.747546	5.910839	0.277139
H	-1.964231	-2.357125	-0.307107
H	-0.439993	-0.280542	1.342724
H	0.085584	-3.650315	-0.460637
H	1.443905	-3.039448	-1.398252
H	-0.186765	-2.458960	-1.715360
H	1.773442	-0.313466	1.210048
H	5.975123	-0.049239	0.640025
H	5.636721	-1.175859	-0.668603
H	6.680011	-3.734787	2.546722

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	1.424084
O1	C17	1.345511
O2	C17	1.210933
C3	C9	1.524467
C3	C8	1.535145
C3	C4	1.531665
C3	H21	1.096179
C4	H22	1.095413
C4	H23	1.095185
C4	C5	1.524868
C5	H25	1.095062
C5	H24	1.093126
C5	C6	1.524434
C6	C7	1.529829
C6	H26	1.096801
C6	H27	1.095692
C7	C11	1.525038
C7	H28	1.096745
C7	C10	1.524635
C8	C12	1.488751
C8	H29	1.095987
C8	H30	1.093169
C9	H31	1.091408
C9	H33	1.091505
C9	H32	1.091487
C10	H36	1.091608
C10	H35	1.091631
C10	H34	1.092891
C11	H39	1.091602
C11	H38	1.090622
C11	H37	1.093154
C12	C13	1.337825
C12	H40	1.086641
C13	H41	1.086570
C13	C14	1.459149
C14	C16	1.351938
C14	C15	1.494717
C15	H42	1.091890
C15	H43	1.082851
C15	H44	1.090660
C16	H45	1.083794
C16	C17	1.459238
C18	H46	1.089538
C18	C19	1.457225
C18	H47	1.091873
C19	C20	1.200828
C20	H48	1.067146

Solvation input


CPCM Dielectric	-0.02679004Eh
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	-853.23413115	Eh
Nuclear Repulsion	1462.73214991	Eh
Electronic Energy	-2315.96628106	Eh
One Electron Energy	-4059.94770685	Eh
Two Electron Energy	1743.98142579	Eh
Potential Energy	-1702.39687995	Eh
Kinetic Energy	849.16274880	Eh
Virial Ratio	2.00479458
Dispersion correction	-0.019320008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.07637	37.79412	-1.28226
y	23.70535	-23.02833	0.67702
z	-6.33308	6.58988	0.25680
μ [Debye]			3.74299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23413115	Eh
Final Single Point Energy	-853.25345115
CPCM Dielectric	-0.02679004	Eh
Nuclear Repulsion	1462.73214991	Eh
Dispersion correction	-0.019320008	Eh

Report data

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