Hydroprene_CONF217_octanol

Title:	Hydroprene_CONF217_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350863
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF217_octanol
O	4.297495	-2.103883	1.266561
O	3.853064	-2.537398	-0.875603
C	-3.488692	-0.188806	0.094411
C	-2.654275	1.081720	0.261871
C	-3.165045	2.287755	-0.518563
C	-2.244403	3.494876	-0.379581
C	-2.723550	4.761235	-1.091972
C	-2.774130	-1.403517	0.710479
C	-4.880336	-0.045598	0.699318
C	-1.814314	5.936904	-0.751549
C	-2.807250	4.575397	-2.603208
C	-1.499073	-1.734320	0.014249
C	-0.293762	-1.748302	0.593099
C	0.965691	-2.042208	-0.086668
C	0.905094	-2.341433	-1.550804
C	2.085146	-2.007512	0.668549
C	3.464439	-2.248565	0.235608
C	5.698163	-2.294927	1.028981
C	6.424187	-2.055442	2.328713
H	-3.602723	-0.382482	-0.979901
H	-1.626337	0.880806	-0.057197
H	-2.593324	1.329616	1.328675
H	-4.168866	2.565353	-0.181477
H	-3.263420	2.007730	-1.572138
H	-2.119485	3.717862	0.686020
H	-1.245290	3.235507	-0.750755
H	-3.729586	4.995026	-0.722278
H	-3.443701	-2.268326	0.639403
H	-2.595520	-1.229224	1.776152
H	-4.824381	0.161744	1.771108
H	-5.446632	0.763961	0.237209
H	-5.463555	-0.959667	0.570969
H	-0.792562	5.757634	-1.096584
H	-1.770753	6.112305	0.325452
H	-2.159860	6.860665	-1.220239
H	-1.834922	4.295987	-3.018287
H	-3.520835	3.801114	-2.888439
H	-3.120698	5.497255	-3.097614
H	-1.593541	-1.962019	-1.044229
H	-0.221931	-1.515115	1.652111
H	0.461872	-1.500729	-2.088159
H	0.260662	-3.203657	-1.732680
H	1.874413	-2.547048	-1.986965
H	1.974232	-1.771749	1.721033
H	6.043016	-1.599459	0.260190
H	5.877531	-3.309716	0.666136
H	6.279005	-1.037177	2.691098
H	6.103398	-2.750001	3.105750
H	7.493074	-2.202628	2.172671

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	1.433462
O1	C17	1.333334
O2	C17	1.212124
C3	C4	1.529226
C3	H20	1.097570
C3	C8	1.538071
C3	C9	1.524170
C4	C5	1.524626
C4	H22	1.096922
C4	H21	1.094910
C5	C6	1.524480
C5	H23	1.094689
C5	H24	1.094583
C6	C7	1.529950
C6	H25	1.095825
C6	H26	1.096936
C7	H27	1.097014
C7	C10	1.524728
C7	C11	1.524918
C8	H28	1.096025
C8	H29	1.094504
C8	C12	1.489945
C9	H30	1.093094
C9	H31	1.090698
C9	H32	1.091852
C10	H34	1.092060
C10	H35	1.091974
C10	H33	1.093236
C11	H36	1.093518
C11	H38	1.092021
C11	H37	1.090905
C12	C13	1.337175
C12	H39	1.086806
C13	H40	1.086758
C13	C14	1.461056
C14	C16	1.350828
C14	C15	1.495628
C15	H43	1.082633
C15	H42	1.091697
C15	H41	1.091778
C16	H44	1.084255
C16	C17	1.465604
C18	H46	1.092532
C18	C19	1.507902
C18	H45	1.092538
C19	H48	1.090461
C19	H49	1.090198
C19	H47	1.090534

Solvation input


CPCM Dielectric	-0.01686744Eh
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	-816.43086832	Eh
Nuclear Repulsion	1375.43379930	Eh
Electronic Energy	-2191.86466762	Eh
One Electron Energy	-3836.17106502	Eh
Two Electron Energy	1644.30639739	Eh
Potential Energy	-1628.87472760	Eh
Kinetic Energy	812.44385928	Eh
Virial Ratio	2.00490743
Dispersion correction	-0.018411677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.42491	20.47434	-0.95057
y	22.41333	-22.09771	0.31562
z	-2.57068	3.21496	0.64428
μ [Debye]			3.02709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.43086832	Eh
Final Single Point Energy	-816.44928
CPCM Dielectric	-0.01686744	Eh
Nuclear Repulsion	1375.4337993	Eh
Dispersion correction	-0.018411677	Eh

Report data

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