Kinoprene_CONF63_water

Title:	Kinoprene_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349909
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_CONF63_water
O	3.652462	-1.136032	0.780334
O	3.040629	-1.761391	-1.271796
C	-4.432009	-0.268571	0.370705
C	-3.857382	1.151975	0.417030
C	-2.829301	1.485586	-0.659648
C	-2.265483	2.894798	-0.515787
C	-1.119728	3.215503	-1.478325
C	-3.478424	-1.325784	0.956394
C	-5.756158	-0.327273	1.125433
C	-0.804589	4.707421	-1.458941
C	0.135551	2.410807	-1.154100
C	-2.239917	-1.546831	0.163051
C	-0.992363	-1.446436	0.635784
C	0.212701	-1.610830	-0.170292
C	0.030851	-1.964049	-1.611329
C	1.395570	-1.394860	0.449294
C	2.730044	-1.464234	-0.137846
C	5.013325	-1.151392	0.352488
C	5.834769	-0.775565	1.490922
C	6.551142	-0.474851	2.405674
H	-4.625851	-0.531022	-0.676535
H	-4.684761	1.864479	0.331005
H	-3.419596	1.323463	1.407543
H	-2.014620	0.762670	-0.629736
H	-3.291956	1.380492	-1.646704
H	-1.911673	3.044216	0.511574
H	-3.074950	3.617820	-0.663937
H	-1.444391	2.951636	-2.492202
H	-4.023080	-2.276521	0.992602
H	-3.231735	-1.064569	1.989620
H	-5.620143	-0.063676	2.176998
H	-6.482940	0.368190	0.703401
H	-6.193562	-1.326435	1.090008
H	-0.490873	5.028307	-0.462406
H	-1.674486	5.304344	-1.738794
H	0.001959	4.954692	-2.151709
H	0.940825	2.636310	-1.855477
H	0.497829	2.647931	-0.150399
H	-0.034509	1.333497	-1.195446
H	-2.400990	-1.799649	-0.880948
H	-0.843051	-1.183384	1.679107
H	-0.531135	-1.176682	-2.117792
H	-0.559875	-2.876588	-1.703031
H	0.961464	-2.109051	-2.143134
H	1.372611	-1.127618	1.499222
H	5.171431	-0.447186	-0.468229
H	5.300111	-2.144898	-0.001117
H	7.182602	-0.206643	3.223225

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	1.426617
O1	C17	1.342247
O2	C17	1.212686
C3	C8	1.539498
C3	H21	1.096890
C3	C9	1.525264
C3	C4	1.533067
C4	C5	1.525609
C4	H23	1.096440
C4	H22	1.095271
C5	H24	1.089590
C5	C6	1.524620
C5	H25	1.095159
C6	H26	1.096803
C6	H27	1.095420
C6	C7	1.530387
C7	H28	1.096804
C7	C10	1.524962
C7	C11	1.525904
C8	H30	1.093913
C8	H29	1.096295
C8	C12	1.487331
C9	H31	1.092599
C9	H33	1.091285
C9	H32	1.090867
C10	H36	1.091600
C10	H34	1.092917
C10	H35	1.091492
C11	H37	1.091443
C11	H39	1.091433
C11	H38	1.093110
C12	H40	1.086184
C12	C13	1.337889
C13	H41	1.086284
C13	C14	1.459097
C14	C16	1.352667
C14	C15	1.494798
C15	H44	1.081611
C15	H42	1.091916
C15	H43	1.090914
C16	H45	1.083649
C16	C17	1.459578
C18	H47	1.092857
C18	H46	1.092923
C18	C19	1.453289
C19	C20	1.200163
C20	H48	1.067271

Solvation input


CPCM Dielectric	-0.02446447Eh
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	-853.23191753	Eh
Nuclear Repulsion	1502.01442391	Eh
Electronic Energy	-2355.24634145	Eh
One Electron Energy	-4138.33561431	Eh
Two Electron Energy	1783.08927286	Eh
Potential Energy	-1702.39311852	Eh
Kinetic Energy	849.16120099	Eh
Virial Ratio	2.00479381
Dispersion correction	-0.020901535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.96467	31.58154	-1.38313
y	17.85574	-17.69805	0.15769
z	-5.13398	5.55164	0.41766
μ [Debye]			3.69424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23191753	Eh
Final Single Point Energy	-853.25281907
CPCM Dielectric	-0.02446447	Eh
Nuclear Repulsion	1502.01442391	Eh
Dispersion correction	-0.020901535	Eh

Report data

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