Hydroprene_CONF280_octanol

Title:	Hydroprene_CONF280_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350838
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_CONF280_octanol
O	3.915673	-0.939253	0.673877
O	3.348119	-2.503680	-0.811074
C	-4.096113	-0.480293	-0.095216
C	-3.346123	0.548547	-0.947037
C	-2.700134	1.699390	-0.182268
C	-1.880643	2.604272	-1.095240
C	-1.196398	3.780897	-0.396382
C	-3.190673	-1.160002	0.947102
C	-5.321743	0.114537	0.587204
C	-0.143580	3.319616	0.606476
C	-0.572944	4.718875	-1.424149
C	-1.960740	-1.747172	0.345480
C	-0.716543	-1.373725	0.663366
C	0.505001	-1.895463	0.056518
C	0.357005	-2.956873	-0.986170
C	1.670332	-1.360157	0.480775
C	3.023618	-1.687476	0.024269
C	5.302004	-1.120703	0.358597
C	6.100998	-0.194269	1.240263
H	-4.444463	-1.262333	-0.780075
H	-4.040386	0.955240	-1.690254
H	-2.570045	0.033005	-1.523104
H	-2.058739	1.300215	0.607622
H	-3.466627	2.296475	0.322362
H	-1.116982	2.005436	-1.606819
H	-2.534728	2.992859	-1.883992
H	-1.964180	4.342148	0.150536
H	-3.768761	-1.956846	1.428134
H	-2.922223	-0.452395	1.736024
H	-5.048082	0.868864	1.327481
H	-5.987130	0.589144	-0.136887
H	-5.898208	-0.654543	1.105399
H	-0.568924	2.718387	1.411493
H	0.357155	4.170208	1.073527
H	0.625563	2.715019	0.117480
H	0.200101	4.208672	-2.004900
H	-1.317524	5.095180	-2.128716
H	-0.106369	5.583539	-0.947701
H	-2.122207	-2.506305	-0.415246
H	-0.582607	-0.607504	1.422520
H	-0.232711	-2.579678	-1.824231
H	-0.187443	-3.811381	-0.580290
H	1.303419	-3.312376	-1.373972
H	1.622565	-0.591045	1.243787
H	5.474403	-0.896180	-0.696734
H	5.589882	-2.160607	0.529894
H	5.844528	0.851472	1.067355
H	5.955642	-0.417951	2.297661
H	7.161304	-0.316663	1.018228

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	1.333263
O1	C18	1.433262
O2	C17	1.212142
C3	C9	1.523709
C3	C4	1.531860
C3	H20	1.096342
C3	C8	1.538913
C4	H22	1.095415
C4	H21	1.095341
C4	C5	1.525324
C5	H23	1.093002
C5	H24	1.094839
C5	C6	1.524433
C6	C7	1.530046
C6	H25	1.097040
C6	H26	1.095882
C7	H27	1.097092
C7	C11	1.524730
C7	C10	1.525428
C8	H29	1.093239
C8	H28	1.095691
C8	C12	1.489783
C9	H31	1.091925
C9	H32	1.091935
C9	H30	1.091746
C10	H35	1.093726
C10	H34	1.091961
C10	H33	1.091076
C11	H38	1.091943
C11	H36	1.093242
C11	H37	1.091980
C12	H39	1.086765
C12	C13	1.337363
C13	H40	1.086898
C13	C14	1.460358
C14	C16	1.350756
C14	C15	1.495223
C15	H43	1.082808
C15	H41	1.091965
C15	H42	1.091488
C16	H44	1.084436
C16	C17	1.465237
C18	H46	1.092528
C18	H45	1.092637
C18	C19	1.507981
C19	H49	1.090197
C19	H47	1.090527
C19	H48	1.090529

Solvation input


CPCM Dielectric	-0.01695100Eh
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	-816.42958403	Eh
Nuclear Repulsion	1440.14354554	Eh
Electronic Energy	-2256.57312958	Eh
One Electron Energy	-3965.60893119	Eh
Two Electron Energy	1709.03580161	Eh
Potential Energy	-1628.87733555	Eh
Kinetic Energy	812.44775152	Eh
Virial Ratio	2.00490103
Dispersion correction	-0.020379602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.78283	14.84923	-0.93360
y	18.17139	-17.61145	0.55993
z	-0.61299	1.13885	0.52586
μ [Debye]			3.07301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42958403	Eh
Final Single Point Energy	-816.44996363
CPCM Dielectric	-0.016951	Eh
Nuclear Repulsion	1440.14354554	Eh
Dispersion correction	-0.020379602	Eh

Report data

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