Kinoprene_CONF61_octanol

Title:	Kinoprene_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350117
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_CONF61_octanol
O	3.549530	-0.045823	0.588667
O	3.239713	-1.789958	-0.772139
C	-4.404541	-0.449688	-0.037979
C	-3.753499	0.748371	-0.735254
C	-3.297447	1.887293	0.173733
C	-2.446155	2.918936	-0.568653
C	-0.989227	2.501298	-0.799424
C	-3.438222	-1.188826	0.904395
C	-5.674782	-0.069723	0.713566
C	-0.343017	3.364822	-1.876728
C	-0.176137	2.575332	0.488839
C	-2.163569	-1.572104	0.235731
C	-0.958655	-1.145796	0.628528
C	0.308417	-1.451657	-0.028551
C	0.273334	-2.347970	-1.224277
C	1.409788	-0.862616	0.485655
C	2.785639	-0.986542	0.008702
C	4.935138	-0.036565	0.264818
C	5.652414	-1.134070	0.901112
C	6.263420	-2.018128	1.436764
H	-4.685656	-1.156147	-0.827859
H	-2.903942	0.389084	-1.324762
H	-4.464588	1.150784	-1.464587
H	-4.174567	2.384910	0.596230
H	-2.738779	1.497623	1.030066
H	-2.449025	3.867086	-0.019646
H	-2.921032	3.133442	-1.532851
H	-0.975018	1.462635	-1.151311
H	-3.941971	-2.093944	1.261703
H	-3.228606	-0.581495	1.789234
H	-6.382381	0.447842	0.062542
H	-6.179930	-0.954521	1.106424
H	-5.466305	0.585944	1.561555
H	0.700264	3.086503	-2.040806
H	-0.359263	4.421966	-1.597880
H	-0.861831	3.269321	-2.832736
H	-0.608409	1.975101	1.291543
H	0.845946	2.223098	0.335499
H	-0.115687	3.605969	0.849740
H	-2.257652	-2.214186	-0.636080
H	-0.898266	-0.499530	1.499914
H	1.244295	-2.493554	-1.682055
H	-0.400205	-1.937936	-1.979163
H	-0.122145	-3.328241	-0.950856
H	1.280899	-0.203822	1.336674
H	5.312893	0.915780	0.637384
H	5.092512	-0.052441	-0.816165
H	6.801256	-2.810959	1.906996

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	1.422980
O1	C17	1.343444
O2	C17	1.208873
C3	C9	1.524042
C3	H21	1.096367
C3	C8	1.538885
C3	C4	1.531468
C4	H23	1.095222
C4	C5	1.526887
C4	H22	1.094694
C5	C6	1.529746
C5	H25	1.094193
C5	H24	1.093374
C6	H26	1.095630
C6	H27	1.095992
C6	C7	1.533074
C7	H28	1.096744
C7	C10	1.524416
C7	C11	1.525194
C8	H30	1.093494
C8	H29	1.095751
C8	C12	1.489548
C9	H31	1.091972
C9	H32	1.091961
C9	H33	1.091992
C10	H36	1.091897
C10	H34	1.092162
C10	H35	1.093423
C11	H38	1.091895
C11	H39	1.093671
C11	H37	1.091545
C12	H40	1.086819
C12	C13	1.337103
C13	H41	1.086563
C13	C14	1.459718
C14	C16	1.350702
C14	C15	1.494780
C15	H42	1.083292
C15	H43	1.091621
C15	H44	1.091831
C16	H45	1.083907
C16	C17	1.461440
C18	H47	1.092494
C18	H46	1.090168
C18	C19	1.457351
C19	C20	1.200754
C20	H48	1.067224

Solvation input


CPCM Dielectric	-0.02227262Eh
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	-853.24463142	Eh
Nuclear Repulsion	1542.66252319	Eh
Electronic Energy	-2395.90715461	Eh
One Electron Energy	-4219.76716158	Eh
Two Electron Energy	1823.86000696	Eh
Potential Energy	-1702.39461878	Eh
Kinetic Energy	849.14998735	Eh
Virial Ratio	2.00482205
Dispersion correction	-0.023037220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.71726	31.41333	-1.30393
y	15.48275	-14.98132	0.50143
z	-3.85782	4.09392	0.23609
μ [Debye]			3.60129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24463142	Eh
Final Single Point Energy	-853.26766864
CPCM Dielectric	-0.02227262	Eh
Nuclear Repulsion	1542.66252319	Eh
Dispersion correction	-0.023037220	Eh

Report data

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