Kinoprene_CONF349_octanol

Title:	Kinoprene_CONF349_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350180
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_CONF349_octanol
O	3.712837	-1.824319	1.377977
O	3.317780	-2.314302	-0.764450
C	-4.026383	-0.120648	-0.291669
C	-3.108917	1.049177	-0.662398
C	-2.639829	1.911920	0.505598
C	-1.515934	2.876904	0.134308
C	-1.822181	3.863263	-0.995617
C	-3.334099	-1.163424	0.603120
C	-5.323839	0.345698	0.358515
C	-3.034867	4.732661	-0.685119
C	-0.601124	4.730340	-1.280790
C	-2.067269	-1.680248	0.013721
C	-0.864570	-1.546946	0.583155
C	0.401292	-1.989392	0.005668
C	0.355986	-2.716821	-1.300141
C	1.518683	-1.708924	0.711156
C	2.898676	-1.994910	0.323647
C	5.105706	-2.022446	1.164935
C	5.711429	-0.906496	0.449912
C	6.227508	0.016796	-0.117168
H	-4.287422	-0.624744	-1.229665
H	-2.232412	0.659118	-1.191373
H	-3.635430	1.674980	-1.389831
H	-3.484243	2.466250	0.924880
H	-2.274248	1.275385	1.316996
H	-0.632307	2.290212	-0.141944
H	-1.230107	3.446512	1.026341
H	-2.039911	3.292509	-1.905465
H	-4.026980	-2.000695	0.742624
H	-3.145190	-0.749416	1.597159
H	-6.013186	-0.488043	0.506558
H	-5.148883	0.798788	1.336423
H	-5.833895	1.086540	-0.260648
H	-3.220221	5.452174	-1.485426
H	-2.886590	5.300530	0.237672
H	-3.946854	4.144963	-0.565481
H	-0.338035	5.341209	-0.413115
H	0.271925	4.123809	-1.531306
H	-0.778593	5.409068	-2.117566
H	-2.159600	-2.170649	-0.951769
H	-0.799041	-1.043476	1.544006
H	-0.345938	-3.550219	-1.240209
H	1.318278	-3.108297	-1.607520
H	-0.006732	-2.056558	-2.090900
H	1.404067	-1.215621	1.669834
H	5.301047	-2.960672	0.640878
H	5.543511	-2.105589	2.159777
H	6.683979	0.839321	-0.621006

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	1.422928
O1	C17	1.342971
O2	C17	1.208972
C3	C9	1.524339
C3	C4	1.532212
C3	H21	1.096399
C3	C8	1.538599
C4	H22	1.095546
C4	H23	1.094534
C4	C5	1.525970
C5	C6	1.527151
C5	H25	1.094163
C5	H24	1.093670
C6	H27	1.096300
C6	C7	1.530824
C6	H26	1.096047
C7	C10	1.524096
C7	H28	1.095897
C7	C11	1.524509
C8	H29	1.095704
C8	H30	1.093253
C8	C12	1.489750
C9	H33	1.091955
C9	H32	1.091881
C9	H31	1.091897
C10	H36	1.091523
C10	H34	1.092038
C10	H35	1.093620
C11	H37	1.093269
C11	H39	1.091953
C11	H38	1.092178
C12	H40	1.086825
C12	C13	1.337352
C13	H41	1.086743
C13	C14	1.460019
C14	C16	1.350903
C14	C15	1.495441
C15	H43	1.083393
C15	H44	1.092159
C15	H42	1.091257
C16	H45	1.084227
C16	C17	1.461620
C18	H47	1.090090
C18	H46	1.092274
C18	C19	1.457224
C19	C20	1.200161
C20	H48	1.067130

Solvation input


CPCM Dielectric	-0.02218335Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.24561528	Eh
Nuclear Repulsion	1484.90316075	Eh
Electronic Energy	-2338.14877603	Eh
One Electron Energy	-4104.32858035	Eh
Two Electron Energy	1766.17980431	Eh
Potential Energy	-1702.39746468	Eh
Kinetic Energy	849.15184939	Eh
Virial Ratio	2.00482101
Dispersion correction	-0.020251374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.56292	34.31772	-1.24520
y	23.53823	-23.51403	0.02419
z	-4.62238	5.15340	0.53102
μ [Debye]			3.44139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24561528	Eh
Final Single Point Energy	-853.26586666
CPCM Dielectric	-0.02218335	Eh
Nuclear Repulsion	1484.90316075	Eh
Dispersion correction	-0.020251374	Eh

Report data

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