Kinoprene_CONF259_octanol

Title:	Kinoprene_CONF259_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350215
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_CONF259_octanol
O	3.739862	-2.012622	-0.748661
O	3.619260	-0.703064	1.055040
C	-4.003523	-0.708718	-0.474968
C	-4.078649	0.804161	-0.224006
C	-2.916214	1.604140	-0.806721
C	-2.984600	3.083901	-0.451350
C	-1.903708	3.952621	-1.098039
C	-3.227408	-1.473299	0.615567
C	-5.399713	-1.310618	-0.593264
C	-2.131965	5.422016	-0.761650
C	-0.498698	3.527944	-0.684666
C	-1.858995	-0.952902	0.901777
C	-0.731825	-1.515473	0.451582
C	0.617531	-1.019638	0.708093
C	0.759941	0.181819	1.586549
C	1.634208	-1.675766	0.107013
C	3.061940	-1.382786	0.224999
C	5.151564	-1.834328	-0.776939
C	5.824726	-2.565563	0.288714
C	6.396680	-3.183513	1.144682
H	-3.481959	-0.873466	-1.425461
H	-5.005780	1.190967	-0.659837
H	-4.161911	0.992626	0.853129
H	-1.965936	1.185232	-0.468597
H	-2.921141	1.490093	-1.896644
H	-2.925918	3.196991	0.638322
H	-3.967413	3.473142	-0.741023
H	-1.986391	3.838427	-2.185944
H	-3.166015	-2.524709	0.322335
H	-3.815567	-1.434588	1.539141
H	-5.948421	-0.873334	-1.429301
H	-5.362779	-2.390241	-0.753056
H	-5.983625	-1.131929	0.313238
H	-2.049233	5.597318	0.314240
H	-3.123513	5.757223	-1.073275
H	-1.399466	6.064728	-1.254350
H	-0.382183	3.566047	0.402030
H	-0.258335	2.514627	-1.009367
H	0.255880	4.188770	-1.116504
H	-1.805212	-0.055763	1.510478
H	-0.804171	-2.412943	-0.157132
H	0.141594	0.998765	1.209595
H	1.778848	0.541534	1.662602
H	0.404781	-0.041361	2.594724
H	1.387817	-2.502354	-0.549890
H	5.418402	-0.775515	-0.737355
H	5.471878	-2.216925	-1.746310
H	6.900559	-3.728991	1.911140

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	1.423197
O1	C17	1.343237
O2	C17	1.208965
C3	C4	1.535392
C3	H21	1.096635
C3	C9	1.525000
C3	C8	1.541494
C4	H23	1.096664
C4	H22	1.095052
C4	C5	1.526689
C5	H24	1.092172
C5	H25	1.095885
C5	C6	1.523371
C6	H26	1.097095
C6	H27	1.096057
C6	C7	1.530101
C7	C10	1.524592
C7	H28	1.097002
C7	C11	1.524887
C8	C12	1.491738
C8	H29	1.093260
C8	H30	1.095636
C9	H33	1.092991
C9	H31	1.091447
C9	H32	1.092009
C10	H34	1.093213
C10	H35	1.092081
C10	H36	1.091965
C11	H37	1.093588
C11	H38	1.090879
C11	H39	1.092045
C12	H40	1.085480
C12	C13	1.337787
C13	C14	1.460278
C13	H41	1.086839
C14	C15	1.495147
C14	C16	1.351086
C15	H43	1.083213
C15	H42	1.091718
C15	H44	1.091955
C16	C17	1.462251
C16	H45	1.084195
C18	H47	1.090258
C18	C19	1.457212
C18	H46	1.092636
C19	C20	1.200698
C20	H48	1.067192

Solvation input


CPCM Dielectric	-0.02233795Eh
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	-853.24417359	Eh
Nuclear Repulsion	1481.66627126	Eh
Electronic Energy	-2334.91044486	Eh
One Electron Energy	-4097.68570069	Eh
Two Electron Energy	1762.77525583	Eh
Potential Energy	-1702.38653902	Eh
Kinetic Energy	849.14236542	Eh
Virial Ratio	2.00483053
Dispersion correction	-0.020304910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.54909	35.23700	-1.31209
y	22.90999	-22.96594	-0.05596
z	-3.95438	3.28990	-0.66448
μ [Debye]			3.74107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24417359	Eh
Final Single Point Energy	-853.2644785
CPCM Dielectric	-0.02233795	Eh
Nuclear Repulsion	1481.66627126	Eh
Dispersion correction	-0.020304910	Eh

Report data

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