Kinoprene_CONF389_water

Title:	Kinoprene_CONF389_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349956
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_CONF389_water
O	3.837254	-1.985150	-0.647866
O	3.166748	-2.212375	1.471774
C	-4.002087	-0.008108	-0.284872
C	-3.110739	1.208862	-0.031186
C	-2.438044	1.778230	-1.273593
C	-1.472122	2.923950	-0.981408
C	-2.060499	4.136761	-0.258037
C	-3.229622	-1.201225	-0.880490
C	-4.740402	-0.400538	0.990635
C	-0.975366	5.182613	-0.029537
C	-3.234868	4.743548	-1.016144
C	-2.064076	-1.624144	-0.053478
C	-0.797398	-1.589728	-0.482657
C	0.374288	-1.946358	0.311275
C	0.146660	-2.446322	1.701312
C	1.577627	-1.793238	-0.285482
C	2.890475	-2.025408	0.306912
C	5.188654	-2.167848	-0.237303
C	5.710878	-1.006317	0.471131
C	6.169504	-0.049952	1.033524
H	-4.753752	0.273250	-1.031060
H	-3.725374	1.984097	0.436878
H	-2.345469	0.948331	0.709996
H	-1.874260	0.992356	-1.783779
H	-3.205549	2.100711	-1.984582
H	-1.033101	3.263661	-1.926609
H	-0.638606	2.534256	-0.386611
H	-2.421496	3.814397	0.724835
H	-2.895962	-0.967345	-1.893487
H	-3.926355	-2.041815	-0.969413
H	-4.050569	-0.641390	1.802293
H	-5.374216	0.416556	1.339239
H	-5.380801	-1.270043	0.831807
H	-0.587383	5.559483	-0.979378
H	-0.132669	4.770224	0.528953
H	-1.355101	6.037750	0.532676
H	-2.937804	5.043747	-2.024519
H	-4.069353	4.047230	-1.112689
H	-3.613728	5.632138	-0.507550
H	-2.281853	-1.959848	0.955799
H	-0.600994	-1.245385	-1.494356
H	1.043956	-2.823153	2.175948
H	-0.594860	-3.245856	1.693549
H	-0.258382	-1.648966	2.327556
H	1.592408	-1.457100	-1.315697
H	5.751979	-2.321451	-1.157191
H	5.300921	-3.067937	0.370717
H	6.570241	0.806337	1.528391

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	1.424157
O1	C17	1.345218
O2	C17	1.211688
C3	C8	1.541101
C3	H21	1.095883
C3	C9	1.525132
C3	C4	1.529665
C4	H22	1.094463
C4	C5	1.523244
C4	H23	1.096752
C5	H24	1.093499
C5	C6	1.526778
C5	H25	1.094789
C6	C7	1.529825
C6	H27	1.095625
C6	H26	1.096151
C7	H28	1.095571
C7	C11	1.523830
C7	C10	1.524314
C8	H29	1.091875
C8	C12	1.490405
C8	H30	1.095416
C9	H31	1.092093
C9	H32	1.091278
C9	H33	1.091502
C10	H36	1.091577
C10	H35	1.091840
C10	H34	1.093051
C11	H38	1.091121
C11	H37	1.093246
C11	H39	1.091694
C12	H40	1.085709
C12	C13	1.337854
C13	H41	1.086592
C13	C14	1.459576
C14	C15	1.494651
C14	C16	1.351884
C15	H44	1.091795
C15	H42	1.082784
C15	H43	1.090489
C16	C17	1.458905
C16	H45	1.083767
C18	H46	1.089552
C18	H47	1.091995
C18	C19	1.457309
C19	C20	1.200524
C20	H48	1.067106

Solvation input


CPCM Dielectric	-0.02690931Eh
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	-853.23286637	Eh
Nuclear Repulsion	1482.60693350	Eh
Electronic Energy	-2335.83979987	Eh
One Electron Energy	-4099.76453246	Eh
Two Electron Energy	1763.92473259	Eh
Potential Energy	-1702.39297117	Eh
Kinetic Energy	849.16010480	Eh
Virial Ratio	2.00479622
Dispersion correction	-0.020079042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.46088	34.18164	-1.27923
y	23.58905	-23.57660	0.01245
z	-2.29678	1.48472	-0.81205
μ [Debye]			3.85149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23286637	Eh
Final Single Point Energy	-853.25294541
CPCM Dielectric	-0.02690931	Eh
Nuclear Repulsion	1482.6069335	Eh
Dispersion correction	-0.020079042	Eh

Report data

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