Kinoprene_CONF86_water

Title:	Kinoprene_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349880
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_CONF86_water
O	3.873713	-2.423689	1.581453
O	3.595465	-2.312540	-0.633264
C	-3.751236	-0.129093	0.003073
C	-2.870192	1.101664	0.218833
C	-3.304228	2.338861	-0.559035
C	-2.332009	3.499047	-0.380321
C	-2.718452	4.787732	-1.107868
C	-3.114264	-1.382579	0.625212
C	-5.153874	0.064415	0.566470
C	-1.753727	5.910385	-0.742336
C	-2.763880	4.602937	-2.620801
C	-1.813914	-1.742705	-0.004757
C	-0.648696	-1.813663	0.648165
C	0.642812	-2.109989	0.036299
C	0.665398	-2.401634	-1.429808
C	1.718384	-2.093671	0.855233
C	3.114785	-2.289460	0.478625
C	5.275390	-2.591716	1.392526
C	5.921613	-1.357602	0.964369
C	6.461305	-0.336637	0.634977
H	-3.835556	-0.301896	-1.077189
H	-2.832805	1.330339	1.290790
H	-1.842311	0.862021	-0.072202
H	-3.385754	2.075366	-1.618081
H	-4.303156	2.659203	-0.246681
H	-1.333682	3.190477	-0.713971
H	-2.237447	3.714947	0.689625
H	-3.720520	5.079015	-0.770442
H	-3.808347	-2.219999	0.493079
H	-2.990082	-1.239616	1.702998
H	-5.119665	0.246662	1.643426
H	-5.667492	0.908657	0.105525
H	-5.771424	-0.820216	0.401165
H	-0.735284	5.669509	-1.057426
H	-1.731762	6.086071	0.334896
H	-2.031554	6.849804	-1.224044
H	-3.508080	3.867237	-2.927659
H	-3.010336	5.539517	-3.124666
H	-1.794784	4.270262	-3.002185
H	-1.850291	-1.935088	-1.073539
H	-0.636542	-1.608257	1.714934
H	1.630391	-2.737218	-1.788507
H	0.384209	-1.511010	-1.995658
H	-0.070741	-3.169923	-1.669215
H	1.549008	-1.908802	1.909710
H	5.487460	-3.398557	0.687978
H	5.664325	-2.893842	2.364381
H	6.943380	0.569100	0.340082

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	C17	1.345444
O1	C18	1.424298
O2	C17	1.211562
C3	C4	1.528906
C3	H21	1.097241
C3	C8	1.537536
C3	C9	1.523895
C4	H22	1.096714
C4	H23	1.094838
C4	C5	1.524507
C5	C6	1.524198
C5	H25	1.094551
C5	H24	1.094374
C6	C7	1.529501
C6	H27	1.095600
C6	H26	1.096902
C7	H28	1.096742
C7	C11	1.524854
C7	C10	1.524683
C8	C12	1.489114
C8	H29	1.095665
C8	H30	1.094295
C9	H33	1.091451
C9	H31	1.092803
C9	H32	1.090421
C10	H35	1.091685
C10	H34	1.092945
C10	H36	1.091668
C11	H38	1.091697
C11	H37	1.090527
C11	H39	1.093286
C12	C13	1.337563
C12	H40	1.086568
C13	H41	1.086432
C13	C14	1.459514
C14	C15	1.495004
C14	C16	1.351952
C15	H42	1.082817
C15	H44	1.090635
C15	H43	1.092000
C16	H45	1.083876
C16	C17	1.459487
C18	H47	1.089519
C18	H46	1.091950
C18	C19	1.457381
C19	C20	1.200890
C20	H48	1.067576

Solvation input


CPCM Dielectric	-0.02678623Eh
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	-853.23474505	Eh
Nuclear Repulsion	1438.68534301	Eh
Electronic Energy	-2291.92008806	Eh
One Electron Energy	-4011.97590624	Eh
Two Electron Energy	1720.05581818	Eh
Potential Energy	-1702.38934321	Eh
Kinetic Energy	849.15459816	Eh
Virial Ratio	2.00480495
Dispersion correction	-0.018440647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.07864	36.65179	-1.42686
y	27.07629	-27.11623	-0.03994
z	-8.26138	8.80005	0.53868
μ [Debye]			3.87797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23474505	Eh
Final Single Point Energy	-853.2531857
CPCM Dielectric	-0.02678623	Eh
Nuclear Repulsion	1438.68534301	Eh
Dispersion correction	-0.018440647	Eh

Report data

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