Hydroprene_CONF155_octanol

Title:	Hydroprene_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350886
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_CONF155_octanol
O	4.047140	-1.268387	1.101194
O	3.512061	-2.689645	-0.538270
C	-3.969975	-0.473670	-0.226946
C	-3.254382	0.627648	-1.015980
C	-2.743699	1.806647	-0.195161
C	-2.058721	2.855439	-1.064253
C	-1.609654	4.114914	-0.320445
C	-3.070785	-1.122731	0.837088
C	-5.266761	0.015375	0.408469
C	-0.558726	3.814221	0.743019
C	-1.084418	5.153449	-1.305533
C	-1.819229	-1.696931	0.268452
C	-0.584515	-1.370845	0.665637
C	0.651539	-1.925507	0.118382
C	0.527788	-2.913127	-0.997580
C	1.807789	-1.499590	0.672179
C	3.171901	-1.902436	0.317930
C	5.446673	-1.501884	0.900390
C	6.012154	-0.659990	-0.221228
H	-4.232953	-1.256769	-0.948051
H	-3.940240	0.998355	-1.785616
H	-2.412221	0.186601	-1.560433
H	-2.047255	1.449041	0.568316
H	-3.572892	2.276320	0.344162
H	-1.190722	2.405974	-1.562558
H	-2.745551	3.150128	-1.865768
H	-2.487979	4.539541	0.181260
H	-3.640258	-1.930794	1.310847
H	-2.834806	-0.406499	1.628709
H	-5.821635	-0.811739	0.855913
H	-5.087218	0.747913	1.197911
H	-5.918894	0.482687	-0.332208
H	-0.235621	4.727001	1.247951
H	0.328509	3.353958	0.299418
H	-0.929566	3.136691	1.513555
H	-1.834979	5.411367	-2.055566
H	-0.796930	6.077275	-0.799362
H	-0.203287	4.783328	-1.836409
H	-1.956997	-2.424718	-0.526790
H	-0.469768	-0.639184	1.461085
H	-0.041770	-3.784782	-0.668777
H	1.483202	-3.257786	-1.372493
H	-0.025878	-2.473196	-1.829117
H	1.742906	-0.776408	1.477420
H	5.637104	-2.563276	0.733159
H	5.909114	-1.229541	1.848525
H	7.089823	-0.819818	-0.277815
H	5.588111	-0.921532	-1.190409
H	5.844115	0.402874	-0.044483

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	1.334752
O1	C18	1.433016
O2	C17	1.211811
C3	C4	1.532171
C3	H20	1.096537
C3	C9	1.524654
C3	C8	1.536877
C4	H22	1.095530
C4	C5	1.524657
C4	H21	1.095520
C5	C6	1.524625
C5	H24	1.094999
C5	H23	1.093533
C6	C7	1.530094
C6	H26	1.095903
C6	H25	1.097155
C7	H27	1.097028
C7	C11	1.524738
C7	C10	1.525064
C8	C12	1.489780
C8	H28	1.096227
C8	H29	1.093315
C9	H31	1.091818
C9	H30	1.091883
C9	H32	1.091907
C10	H35	1.091006
C10	H33	1.092026
C10	H34	1.093531
C11	H36	1.091977
C11	H37	1.091931
C11	H38	1.093257
C12	H39	1.086768
C12	C13	1.337388
C13	C14	1.461153
C13	H40	1.086845
C14	C15	1.495352
C14	C16	1.350929
C15	H43	1.091576
C15	H41	1.091920
C15	H42	1.082666
C16	C17	1.465803
C16	H44	1.084258
C18	H46	1.089487
C18	H45	1.091230
C18	C19	1.512145
C19	H49	1.090484
C19	H48	1.089738
C19	H47	1.090925

Solvation input


CPCM Dielectric	-0.01642103Eh
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	-816.42896527	Eh
Nuclear Repulsion	1424.37179985	Eh
Electronic Energy	-2240.80076512	Eh
One Electron Energy	-3934.10718065	Eh
Two Electron Energy	1693.30641552	Eh
Potential Energy	-1628.87121868	Eh
Kinetic Energy	812.44225341	Eh
Virial Ratio	2.00490707
Dispersion correction	-0.019914398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.64185	16.69815	-0.94370
y	19.74418	-19.20101	0.54317
z	-3.73226	4.17001	0.43776
μ [Debye]			2.98294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42896527	Eh
Final Single Point Energy	-816.44887967
CPCM Dielectric	-0.01642103	Eh
Nuclear Repulsion	1424.37179985	Eh
Dispersion correction	-0.019914398	Eh

Report data

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