Kinoprene_CONF47_octanol

Title:	Kinoprene_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350153
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_CONF47_octanol
O	3.766346	-0.308141	0.914659
O	3.373791	-1.782574	-0.716755
C	-4.320878	-0.347462	0.302865
C	-3.798527	1.053579	-0.045198
C	-3.046657	1.148365	-1.368924
C	-2.634366	2.569715	-1.744042
C	-1.662130	3.263298	-0.786412
C	-3.279988	-1.204999	1.042132
C	-5.578589	-0.253546	1.161026
C	-0.361433	2.484954	-0.628185
C	-1.381869	4.683216	-1.265855
C	-2.021316	-1.464371	0.288853
C	-0.804702	-1.126396	0.731083
C	0.452998	-1.375254	0.033812
C	0.389432	-2.055107	-1.295785
C	1.576925	-0.934840	0.641182
C	2.954105	-1.082415	0.175269
C	5.156997	-0.351592	0.618323
C	5.782059	-1.564675	1.129759
C	6.315920	-2.545245	1.571395
H	-4.585883	-0.861101	-0.629435
H	-4.648552	1.743250	-0.095330
H	-3.175143	1.414996	0.780230
H	-2.169261	0.497356	-1.361079
H	-3.694025	0.759325	-2.161721
H	-3.536435	3.185505	-1.835598
H	-2.182047	2.552262	-2.742493
H	-2.134493	3.334745	0.199886
H	-3.743351	-2.172210	1.270261
H	-3.047447	-0.735175	2.002841
H	-5.960750	-1.241054	1.427452
H	-5.381092	0.285263	2.091230
H	-6.375462	0.277401	0.637599
H	-0.522287	1.497128	-0.193357
H	0.337929	3.011438	0.024679
H	0.134120	2.341987	-1.592480
H	-2.300943	5.266626	-1.352889
H	-0.720678	5.214688	-0.578340
H	-0.900957	4.680786	-2.247602
H	-2.132640	-1.971345	-0.665692
H	-0.725521	-0.621260	1.689868
H	1.357219	-2.164562	-1.769506
H	-0.256635	-1.489938	-1.970646
H	-0.052796	-3.048311	-1.196519
H	1.468603	-0.407434	1.582106
H	5.587392	0.520558	1.110734
H	5.341064	-0.248893	-0.453405
H	6.783119	-3.428295	1.946981

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	1.422538
O1	C17	1.343850
O2	C17	1.209159
C3	C8	1.537965
C3	H21	1.096921
C3	C9	1.525483
C3	C4	1.535225
C4	H23	1.095701
C4	H22	1.095765
C4	C5	1.525301
C5	H25	1.094972
C5	C6	1.526739
C5	H24	1.092565
C6	H27	1.096267
C6	H26	1.096042
C6	C7	1.530802
C7	C11	1.524657
C7	H28	1.095908
C7	C10	1.524030
C8	H30	1.094428
C8	H29	1.096469
C8	C12	1.489617
C9	H32	1.092977
C9	H31	1.091880
C9	H33	1.091278
C10	H35	1.092027
C10	H36	1.093562
C10	H34	1.091215
C11	H39	1.093211
C11	H37	1.092080
C11	H38	1.091931
C12	H40	1.086541
C12	C13	1.337888
C13	C14	1.459427
C13	H41	1.086601
C14	C16	1.351323
C14	C15	1.494680
C15	H42	1.083053
C15	H43	1.091905
C15	H44	1.091730
C16	H45	1.084080
C16	C17	1.461327
C18	H46	1.090117
C18	H47	1.092259
C18	C19	1.457340
C19	C20	1.200653
C20	H48	1.067294

Solvation input


CPCM Dielectric	-0.02205479Eh
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	-853.24451753	Eh
Nuclear Repulsion	1514.68275595	Eh
Electronic Energy	-2367.92727348	Eh
One Electron Energy	-4163.81470266	Eh
Two Electron Energy	1795.88742918	Eh
Potential Energy	-1702.39528125	Eh
Kinetic Energy	849.15076372	Eh
Virial Ratio	2.00482100
Dispersion correction	-0.021750696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.97072	33.64487	-1.32584
y	17.45030	-16.94470	0.50560
z	-6.06263	6.41836	0.35573
μ [Debye]			3.71836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24451753	Eh
Final Single Point Energy	-853.26626823
CPCM Dielectric	-0.02205479	Eh
Nuclear Repulsion	1514.68275595	Eh
Dispersion correction	-0.021750696	Eh

Report data

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