Kinoprene_CONF151_water

Title:	Kinoprene_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350034
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_CONF151_water
O	3.301114	-1.566796	-0.944983
O	2.983540	-0.999463	1.194648
C	-3.903620	-0.116013	-1.017805
C	-4.024617	1.219013	-0.277313
C	-2.826265	1.693773	0.543975
C	-1.561151	1.936200	-0.270293
C	-0.338321	2.326701	0.562459
C	-3.739757	-1.328560	-0.081086
C	-5.135890	-0.324260	-1.892428
C	0.918830	2.332684	-0.300138
C	-0.517323	3.676363	1.249527
C	-2.419892	-1.407996	0.624488
C	-1.258844	-1.582431	-0.016223
C	0.056859	-1.520278	0.605846
C	0.121557	-1.431471	2.096786
C	1.118963	-1.517921	-0.231629
C	2.519642	-1.335513	0.126688
C	4.703284	-1.382035	-0.781270
C	5.056244	0.028351	-0.680054
C	5.356433	1.189377	-0.613554
H	-3.030636	-0.082360	-1.678245
H	-4.256636	1.992347	-1.017807
H	-4.900550	1.164638	0.378874
H	-3.120057	2.620538	1.044925
H	-2.610847	0.984825	1.349180
H	-1.752122	2.716923	-1.016869
H	-1.315435	1.032888	-0.835389
H	-0.207591	1.564368	1.340863
H	-3.869661	-2.234496	-0.681224
H	-4.552005	-1.324682	0.649783
H	-5.268115	0.502331	-2.592433
H	-5.059692	-1.242948	-2.476515
H	-6.043175	-0.391994	-1.287291
H	1.089680	1.360397	-0.766958
H	1.806455	2.574991	0.287818
H	0.842042	3.073995	-1.099693
H	-1.361475	3.681177	1.940273
H	0.370605	3.948636	1.823204
H	-0.688249	4.467196	0.514336
H	-2.424859	-1.285667	1.702043
H	-1.269185	-1.696582	-1.097028
H	1.121299	-1.561994	2.492291
H	-0.521804	-2.189009	2.544899
H	-0.251911	-0.462130	2.434367
H	0.927513	-1.629575	-1.292494
H	5.159029	-1.816010	-1.670731
H	5.079040	-1.933217	0.083255
H	5.627219	2.219358	-0.546339

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	1.423734
O1	C17	1.346354
O2	C17	1.211887
C3	H21	1.095178
C3	C9	1.525392
C3	C8	1.540962
C3	C4	1.531425
C4	H23	1.095809
C4	H22	1.095541
C4	C5	1.528384
C5	H25	1.094243
C5	H24	1.093690
C5	C6	1.523915
C6	H26	1.096984
C6	H27	1.093473
C6	C7	1.530124
C7	C10	1.524644
C7	H28	1.097340
C7	C11	1.525022
C8	H29	1.094423
C8	H30	1.092672
C8	C12	1.498729
C9	H31	1.091212
C9	H33	1.092678
C9	H32	1.091307
C10	H35	1.091917
C10	H36	1.093035
C10	H34	1.091995
C11	H38	1.091629
C11	H39	1.093224
C11	H37	1.090755
C12	H40	1.084488
C12	C13	1.337524
C13	H41	1.086866
C13	C14	1.456677
C14	C15	1.494983
C14	C16	1.352566
C15	H43	1.090221
C15	H44	1.092273
C15	H42	1.083026
C16	H45	1.083769
C16	C17	1.457246
C18	H47	1.091970
C18	H46	1.089577
C18	C19	1.457400
C19	C20	1.201048
C20	H48	1.067101

Solvation input


CPCM Dielectric	-0.02734575Eh
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	-853.22907111	Eh
Nuclear Repulsion	1576.97878878	Eh
Electronic Energy	-2430.20785989	Eh
One Electron Energy	-4288.73876595	Eh
Two Electron Energy	1858.53090606	Eh
Potential Energy	-1702.38781059	Eh
Kinetic Energy	849.15873947	Eh
Virial Ratio	2.00479337
Dispersion correction	-0.024380127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.43448	27.08827	-1.34621
y	14.58359	-14.89937	-0.31578
z	0.46989	-1.00393	-0.53403
μ [Debye]			3.76769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22907111	Eh
Final Single Point Energy	-853.25345124
CPCM Dielectric	-0.02734575	Eh
Nuclear Repulsion	1576.97878878	Eh
Dispersion correction	-0.024380127	Eh

Report data

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