Kinoprene_CONF481_octanol

Title:	Kinoprene_CONF481_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350150
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_CONF481_octanol
O	4.237326	-1.387954	1.556768
O	3.950140	-1.850750	-0.609831
C	-3.598517	0.028744	0.234222
C	-2.924199	1.295251	0.770338
C	-3.344315	2.592776	0.079569
C	-2.775367	2.722452	-1.331072
C	-3.142700	4.005109	-2.085277
C	-2.818303	-1.230882	0.644032
C	-5.043002	-0.074024	0.709236
C	-4.639108	4.108064	-2.361333
C	-2.631974	5.259484	-1.383880
C	-1.485395	-1.319455	-0.016641
C	-0.317032	-1.359941	0.632461
C	0.998904	-1.448465	0.005302
C	1.058167	-1.466160	-1.488385
C	2.062185	-1.484243	0.837956
C	3.472929	-1.595109	0.471124
C	5.647108	-1.486456	1.393928
C	6.090804	-2.870567	1.293894
C	6.467917	-4.009112	1.240171
H	-3.604929	0.063909	-0.861454
H	-3.134534	1.366299	1.843376
H	-1.836395	1.201352	0.686849
H	-4.435628	2.669569	0.060030
H	-2.998190	3.432928	0.688025
H	-3.093637	1.867328	-1.936206
H	-1.683110	2.653784	-1.271539
H	-2.636589	3.946103	-3.055724
H	-3.405732	-2.110606	0.357119
H	-2.709907	-1.265312	1.732611
H	-5.624411	0.808584	0.437515
H	-5.546476	-0.939057	0.272880
H	-5.092303	-0.176600	1.796338
H	-5.016704	3.216158	-2.866417
H	-4.862498	4.964124	-3.001496
H	-5.216279	4.235781	-1.442968
H	-3.154085	5.443612	-0.442441
H	-1.565098	5.188592	-1.159892
H	-2.775574	6.144066	-2.007874
H	-1.503135	-1.341643	-1.103031
H	-0.326153	-1.332970	1.718719
H	0.541831	-0.593209	-1.891907
H	0.540122	-2.344455	-1.878419
H	2.068616	-1.471364	-1.878373
H	1.872484	-1.421588	1.903449
H	6.075605	-1.025632	2.283935
H	5.990608	-0.913950	0.529717
H	6.797601	-5.022207	1.185078

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	1.343815
O1	C18	1.422570
O2	C17	1.208944
C3	C8	1.537314
C3	H21	1.096259
C3	C9	1.524053
C3	C4	1.531720
C4	C5	1.528800
C4	H22	1.095764
C4	H23	1.095037
C5	H24	1.094186
C5	H25	1.093561
C5	C6	1.526573
C6	C7	1.532634
C6	H26	1.094861
C6	H27	1.096031
C7	C11	1.525207
C7	C10	1.525137
C7	H28	1.096083
C8	H30	1.094504
C8	H29	1.096041
C8	C12	1.490295
C9	H33	1.093043
C9	H32	1.091868
C9	H31	1.091268
C10	H35	1.092040
C10	H34	1.092330
C10	H36	1.092169
C11	H38	1.092438
C11	H39	1.092005
C11	H37	1.092159
C12	H40	1.086761
C12	C13	1.337178
C13	H41	1.086631
C13	C14	1.460429
C14	C15	1.494967
C14	C16	1.350985
C15	H44	1.083109
C15	H43	1.091741
C15	H42	1.091548
C16	H45	1.084061
C16	C17	1.461867
C18	C19	1.456927
C18	H47	1.092070
C18	H46	1.089991
C19	C20	1.200577
C20	H48	1.066812

Solvation input


CPCM Dielectric	-0.02203996Eh
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	-853.24502276	Eh
Nuclear Repulsion	1448.37770045	Eh
Electronic Energy	-2301.62272321	Eh
One Electron Energy	-4031.15962892	Eh
Two Electron Energy	1729.53690571	Eh
Potential Energy	-1702.39373729	Eh
Kinetic Energy	849.14871453	Eh
Virial Ratio	2.00482402
Dispersion correction	-0.019375960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.45799	42.25274	-1.20525
y	25.92303	-25.45062	0.47241
z	-8.85737	9.25889	0.40153
μ [Debye]			3.44506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24502276	Eh
Final Single Point Energy	-853.26439872
CPCM Dielectric	-0.02203996	Eh
Nuclear Repulsion	1448.37770045	Eh
Dispersion correction	-0.019375960	Eh

Report data

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