Kinoprene_CONF443_octanol

Title:	Kinoprene_CONF443_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350158
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_CONF443_octanol
O	3.256681	-1.825472	-1.036174
O	3.373868	-2.799622	0.970407
C	-3.321506	-0.040263	-0.905421
C	-2.646266	1.003695	-0.015496
C	-2.670691	2.427082	-0.560578
C	-1.869176	3.384854	0.314211
C	-1.726805	4.804797	-0.235455
C	-3.126022	-1.456390	-0.335526
C	-4.808324	0.235438	-1.094105
C	-3.074498	5.493186	-0.421203
C	-0.828662	5.634149	0.675541
C	-1.690979	-1.851284	-0.260878
C	-1.044086	-2.157450	0.866235
C	0.374445	-2.515044	0.981853
C	0.680698	-3.400261	2.149503
C	1.271423	-2.024564	0.102715
C	2.709387	-2.280627	0.103807
C	4.662196	-1.978971	-1.192072
C	5.419185	-1.079787	-0.330485
C	6.052571	-0.322586	0.352867
H	-2.840472	-0.009783	-1.891357
H	-3.114792	0.983006	0.976366
H	-1.601957	0.715948	0.142522
H	-2.259854	2.432416	-1.577088
H	-3.702092	2.777993	-0.646380
H	-0.866933	2.967755	0.463564
H	-2.324927	3.432956	1.310956
H	-1.242122	4.737638	-1.217362
H	-3.654797	-2.163807	-0.983816
H	-3.590811	-1.523170	0.653109
H	-5.328494	0.261846	-0.133039
H	-4.988415	1.188568	-1.592460
H	-5.279924	-0.538929	-1.702559
H	-3.631361	5.528564	0.519261
H	-3.701314	4.986248	-1.156292
H	-2.947310	6.522146	-0.764221
H	-1.273297	5.750595	1.667494
H	0.149968	5.167818	0.808511
H	-0.662306	6.635185	0.272379
H	-1.158663	-1.879811	-1.208968
H	-1.605060	-2.181811	1.797450
H	1.635496	-3.908704	2.079908
H	-0.104117	-4.148687	2.266904
H	0.684231	-2.806149	3.067552
H	0.922437	-1.364795	-0.682613
H	4.864201	-1.744114	-2.237296
H	4.969789	-3.013590	-1.022608
H	6.620331	0.336688	0.970679

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	1.343969
O1	C18	1.422441
O2	C17	1.209085
C3	C4	1.528975
C3	H21	1.097448
C3	C8	1.538964
C3	C9	1.523890
C4	C5	1.524382
C4	H22	1.097149
C4	H23	1.094691
C5	C6	1.524798
C5	H24	1.096407
C5	H25	1.092835
C6	H27	1.097052
C6	C7	1.529261
C6	H26	1.095796
C7	C10	1.524683
C7	H28	1.097073
C7	C11	1.524598
C8	C12	1.490256
C8	H29	1.095592
C8	H30	1.094480
C9	H33	1.091910
C9	H31	1.093125
C9	H32	1.090526
C10	H34	1.093536
C10	H35	1.090981
C10	H36	1.092061
C11	H37	1.093266
C11	H39	1.091919
C11	H38	1.092182
C12	H40	1.087680
C12	C13	1.335137
C13	C14	1.467471
C13	H41	1.087404
C14	C15	1.496932
C14	C16	1.348341
C15	H44	1.093524
C15	H42	1.083973
C15	H43	1.090807
C16	C17	1.460585
C16	H45	1.083433
C18	H47	1.092597
C18	C19	1.457359
C18	H46	1.090164
C19	C20	1.200625
C20	H48	1.067092

Solvation input


CPCM Dielectric	-0.02226499Eh
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	-853.24441502	Eh
Nuclear Repulsion	1455.66178147	Eh
Electronic Energy	-2308.90619649	Eh
One Electron Energy	-4045.90424584	Eh
Two Electron Energy	1736.99804935	Eh
Potential Energy	-1702.39367386	Eh
Kinetic Energy	849.14925884	Eh
Virial Ratio	2.00482266
Dispersion correction	-0.018674758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.90226	32.65524	-1.24702
y	27.08809	-26.84552	0.24257
z	0.02783	-0.74185	-0.71402
μ [Debye]			3.70417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24441502	Eh
Final Single Point Energy	-853.26308978
CPCM Dielectric	-0.02226499	Eh
Nuclear Repulsion	1455.66178147	Eh
Dispersion correction	-0.018674758	Eh

Report data

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