Kinoprene_CONF186_octanol

Title:	Kinoprene_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350243
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_CONF186_octanol
O	3.728658	-1.584919	1.304045
O	3.293563	-2.455990	-0.705317
C	-4.138365	-0.363605	-0.446616
C	-3.309895	0.749818	-1.096139
C	-2.812500	1.842107	-0.155556
C	-1.953910	2.874482	-0.878340
C	-1.365682	3.965473	0.018882
C	-3.350664	-1.155444	0.610562
C	-5.441107	0.154232	0.151960
C	-0.372046	4.818756	-0.761652
C	-2.444549	4.846275	0.640294
C	-2.083925	-1.730963	0.078859
C	-0.869861	-1.478843	0.580613
C	0.388197	-2.000964	0.054414
C	0.319971	-2.925636	-1.118366
C	1.519200	-1.606504	0.679954
C	2.893757	-1.946059	0.315430
C	5.119241	-1.805615	1.099216
C	5.693568	-0.835572	0.175749
C	6.185569	-0.023202	-0.558892
H	-4.400250	-1.066566	-1.246319
H	-2.449546	0.301918	-1.605231
H	-3.913243	1.209184	-1.886539
H	-3.665160	2.333856	0.320287
H	-2.223058	1.400947	0.655436
H	-2.540548	3.346584	-1.676184
H	-1.131143	2.351855	-1.379342
H	-0.817890	3.472993	0.831908
H	-3.988566	-1.975233	0.960781
H	-3.144994	-0.530473	1.483858
H	-6.014807	0.724772	-0.581307
H	-6.072906	-0.668491	0.492875
H	-5.266386	0.804213	1.011637
H	0.089749	5.577618	-0.126508
H	-0.861765	5.338982	-1.589180
H	0.432047	4.212863	-1.184624
H	-3.043278	5.335559	-0.132888
H	-3.127661	4.283182	1.277861
H	-2.004314	5.631527	1.258377
H	-2.189681	-2.383310	-0.783923
H	-0.789836	-0.818353	1.439994
H	-0.084616	-2.404841	-1.988906
H	-0.358420	-3.752849	-0.903878
H	1.281562	-3.340947	-1.394666
H	1.420703	-0.965221	1.548600
H	5.316283	-2.823728	0.756132
H	5.578246	-1.695121	2.081937
H	6.618005	0.696430	-1.217702

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	1.422808
O1	C17	1.343444
O2	C17	1.209049
C3	C4	1.532303
C3	H21	1.096477
C3	C9	1.524331
C3	C8	1.537891
C4	H22	1.095440
C4	C5	1.524858
C4	H23	1.095344
C5	C6	1.524923
C5	H24	1.093285
C5	H25	1.095341
C6	H27	1.095941
C6	C7	1.530124
C6	H26	1.097078
C7	C11	1.525096
C7	H28	1.097098
C7	C10	1.524676
C8	C12	1.489482
C8	H29	1.096187
C8	H30	1.093405
C9	H33	1.091809
C9	H32	1.091909
C9	H31	1.091938
C10	H34	1.092032
C10	H36	1.092052
C10	H35	1.093281
C11	H39	1.091995
C11	H38	1.090966
C11	H37	1.093474
C12	H40	1.086800
C12	C13	1.337637
C13	H41	1.086824
C13	C14	1.460207
C14	C16	1.351320
C14	C15	1.495020
C15	H44	1.083274
C15	H42	1.092135
C15	H43	1.091101
C16	C17	1.462047
C16	H45	1.084201
C18	H47	1.090245
C18	H46	1.092285
C18	C19	1.457267
C19	C20	1.200711
C20	H48	1.067193

Solvation input


CPCM Dielectric	-0.02214265Eh
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	-853.24702268	Eh
Nuclear Repulsion	1476.63996353	Eh
Electronic Energy	-2329.88698621	Eh
One Electron Energy	-4087.79338434	Eh
Two Electron Energy	1757.90639813	Eh
Potential Energy	-1702.39051255	Eh
Kinetic Energy	849.14348988	Eh
Virial Ratio	2.00483256
Dispersion correction	-0.019503488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.16256	33.94257	-1.21999
y	22.94785	-22.83140	0.11645
z	-3.21911	3.82921	0.61010
μ [Debye]			3.47972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24702268	Eh
Final Single Point Energy	-853.26652617
CPCM Dielectric	-0.02214265	Eh
Nuclear Repulsion	1476.63996353	Eh
Dispersion correction	-0.019503488	Eh

Report data

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