Hydroprene_CONF633_octanol

Title:	Hydroprene_CONF633_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350756
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_CONF633_octanol
O	4.567297	-2.264476	1.348686
O	3.926562	-3.413775	-0.458553
C	-2.706336	0.443229	-0.090665
C	-3.788810	1.239576	0.641241
C	-4.174197	2.573482	0.006051
C	-3.012089	3.554973	-0.098576
C	-3.406421	4.976732	-0.501064
C	-2.352236	-0.805272	0.736250
C	-3.128814	0.082097	-1.509346
C	-2.197991	5.902481	-0.419357
C	-4.024788	5.031567	-1.893835
C	-1.210878	-1.582805	0.171780
C	0.025843	-1.552337	0.679653
C	1.183516	-2.260225	0.138648
C	0.972648	-3.098740	-1.081074
C	2.353331	-2.091044	0.791934
C	3.658087	-2.670644	0.460343
C	5.923712	-2.699286	1.193840
C	6.681926	-1.858779	0.191598
H	-1.799343	1.055462	-0.148118
H	-3.450655	1.427431	1.666425
H	-4.684425	0.613747	0.728982
H	-4.965178	3.023410	0.615665
H	-4.620551	2.403107	-0.977316
H	-2.502194	3.595412	0.871157
H	-2.268449	3.183017	-0.812917
H	-4.154736	5.334295	0.217215
H	-3.237365	-1.448360	0.797253
H	-2.113291	-0.494313	1.756979
H	-4.034177	-0.531003	-1.508070
H	-3.336003	0.971155	-2.106869
H	-2.353624	-0.475219	-2.037782
H	-1.764663	5.907962	0.583044
H	-2.463462	6.932366	-0.667062
H	-1.413851	5.589700	-1.113919
H	-4.938370	4.439533	-1.965769
H	-4.283464	6.055694	-2.170935
H	-3.327656	4.654829	-2.647423
H	-1.416208	-2.179648	-0.711119
H	0.207552	-0.949380	1.565546
H	1.877625	-3.577378	-1.433583
H	0.571684	-2.488562	-1.892787
H	0.233375	-3.876708	-0.880209
H	2.352158	-1.448969	1.665512
H	5.958114	-3.757550	0.929754
H	6.360978	-2.592449	2.185961
H	7.725231	-2.177377	0.176139
H	6.289883	-1.964378	-0.819572
H	6.662251	-0.802687	0.462811

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	1.432794
O1	C17	1.334462
O2	C17	1.211896
C3	C9	1.523667
C3	C8	1.538808
C3	C4	1.530230
C3	H20	1.095795
C4	C5	1.526858
C4	H21	1.095737
C4	H22	1.096123
C5	H23	1.095315
C5	H24	1.093284
C5	C6	1.524718
C6	H25	1.096362
C6	C7	1.529344
C6	H26	1.096191
C7	H27	1.097156
C7	C10	1.524464
C7	C11	1.524859
C8	H29	1.093471
C8	H28	1.095781
C8	C12	1.491939
C9	H32	1.091222
C9	H31	1.091048
C9	H30	1.093424
C10	H34	1.092015
C10	H35	1.093217
C10	H33	1.092067
C11	H38	1.093535
C11	H37	1.092032
C11	H36	1.091014
C12	C13	1.337289
C12	H39	1.085308
C13	H40	1.086914
C13	C14	1.460821
C14	C15	1.495090
C14	C16	1.350508
C15	H41	1.082747
C15	H42	1.091773
C15	H43	1.091836
C16	H44	1.084159
C16	C17	1.465700
C18	H46	1.089458
C18	H45	1.091260
C18	C19	1.511896
C19	H47	1.090976
C19	H49	1.090538
C19	H48	1.089639

Solvation input


CPCM Dielectric	-0.01637446Eh
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	-816.42808136	Eh
Nuclear Repulsion	1371.58309042	Eh
Electronic Energy	-2188.01117178	Eh
One Electron Energy	-3828.42617261	Eh
Two Electron Energy	1640.41500083	Eh
Potential Energy	-1628.87824119	Eh
Kinetic Energy	812.45015984	Eh
Virial Ratio	2.00489620
Dispersion correction	-0.019085336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.25220	22.44988	-0.80232
y	24.91019	-24.16656	0.74362
z	-7.13194	7.61918	0.48724
μ [Debye]			3.04390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42808136	Eh
Final Single Point Energy	-816.44716669
CPCM Dielectric	-0.01637446	Eh
Nuclear Repulsion	1371.58309042	Eh
Dispersion correction	-0.019085336	Eh

Report data

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