Kinoprene_CONF371_octanol

Title:	Kinoprene_CONF371_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350177
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_CONF371_octanol
O	4.548252	-2.632981	1.561132
O	3.952371	-3.479419	-0.417745
C	-2.394552	0.710871	-0.389444
C	-3.420538	1.678301	0.205423
C	-3.561381	2.995385	-0.550413
C	-4.520694	3.962248	0.135157
C	-4.600602	5.351667	-0.500922
C	-2.152131	-0.453582	0.588219
C	-2.813631	0.208104	-1.766308
C	-5.129974	5.307193	-1.930415
C	-5.462274	6.275288	0.352661
C	-1.084041	-1.390021	0.132224
C	0.138468	-1.436905	0.673058
C	1.237390	-2.282602	0.215109
C	0.975556	-3.208291	-0.929249
C	2.412496	-2.153036	0.868657
C	3.669256	-2.834716	0.565276
C	5.848229	-3.190260	1.404396
C	6.644096	-2.458808	0.426678
C	7.316508	-1.841015	-0.353646
H	-1.444602	1.249296	-0.494061
H	-4.395597	1.179749	0.262595
H	-3.133740	1.899873	1.239341
H	-2.575121	3.465904	-0.636982
H	-3.898891	2.804306	-1.572096
H	-4.215316	4.075915	1.181472
H	-5.525602	3.523271	0.161806
H	-3.585425	5.766605	-0.527395
H	-3.090591	-1.005481	0.714958
H	-1.887801	-0.044276	1.567018
H	-3.741890	-0.366652	-1.708197
H	-2.978497	1.029787	-2.463946
H	-2.055096	-0.434810	-2.215793
H	-4.484993	4.731065	-2.595520
H	-5.209481	6.311391	-2.352049
H	-6.126407	4.858319	-1.965947
H	-6.491792	5.912030	0.410695
H	-5.082591	6.349222	1.373941
H	-5.495310	7.286407	-0.058360
H	-1.329484	-2.040139	-0.701510
H	0.361285	-0.779731	1.509455
H	0.785185	-2.638809	-1.841586
H	0.080037	-3.800682	-0.735979
H	1.794252	-3.889906	-1.126364
H	2.453254	-1.468818	1.708526
H	5.798435	-4.249311	1.141010
H	6.314817	-3.117464	2.386967
H	7.907019	-1.293354	-1.053752

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	1.343525
O1	C18	1.423048
O2	C17	1.209184
C3	C8	1.539657
C3	C4	1.530501
C3	C9	1.524518
C3	H21	1.096928
C4	H23	1.095597
C4	H22	1.096614
C4	C5	1.525069
C5	C6	1.524832
C5	H25	1.092822
C5	H24	1.096171
C6	C7	1.530185
C6	H26	1.095879
C6	H27	1.096928
C7	C11	1.524519
C7	C10	1.525012
C7	H28	1.097023
C8	C12	1.491867
C8	H30	1.093366
C8	H29	1.096067
C9	H32	1.090432
C9	H31	1.093337
C9	H33	1.091215
C10	H34	1.091003
C10	H35	1.092021
C10	H36	1.093448
C11	H38	1.092080
C11	H39	1.091967
C11	H37	1.093266
C12	C13	1.337620
C12	H40	1.085361
C13	C14	1.460325
C13	H41	1.086777
C14	C16	1.350847
C14	C15	1.494996
C15	H44	1.083382
C15	H42	1.092204
C15	H43	1.090979
C16	H45	1.084064
C16	C17	1.461565
C18	C19	1.457518
C18	H46	1.092447
C18	H47	1.090160
C19	C20	1.201129
C20	H48	1.067138

Solvation input


CPCM Dielectric	-0.02225502Eh
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	-853.24729193	Eh
Nuclear Repulsion	1396.56689936	Eh
Electronic Energy	-2249.81419129	Eh
One Electron Energy	-3927.53484392	Eh
Two Electron Energy	1677.72065263	Eh
Potential Energy	-1702.38957256	Eh
Kinetic Energy	849.14228063	Eh
Virial Ratio	2.00483430
Dispersion correction	-0.018063683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.10107	47.04570	-1.05537
y	32.96974	-32.38713	0.58261
z	-7.81630	8.34503	0.52873
μ [Debye]			3.34592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24729193	Eh
Final Single Point Energy	-853.26535561
CPCM Dielectric	-0.02225502	Eh
Nuclear Repulsion	1396.56689936	Eh
Dispersion correction	-0.018063683	Eh

Report data

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