Hydroprene_CONF276_octanol

Title:	Hydroprene_CONF276_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350843
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_CONF276_octanol
O	3.857247	-0.848040	0.634066
O	3.314954	-2.457997	-0.810968
C	-4.120432	-0.472087	-0.108754
C	-3.340624	0.545174	-0.947336
C	-2.672307	1.675080	-0.169887
C	-1.788421	2.536215	-1.064674
C	-1.065985	3.681763	-0.353309
C	-3.238227	-1.177441	0.937435
C	-5.338410	0.144964	0.567123
C	-0.061738	3.174093	0.676604
C	-0.371525	4.581993	-1.369245
C	-2.003996	-1.765206	0.344814
C	-0.763213	-1.385741	0.668932
C	0.464440	-1.891574	0.061186
C	0.330338	-2.963658	-0.972266
C	1.621669	-1.330473	0.474558
C	2.978216	-1.633263	0.010979
C	5.244917	-1.004243	0.312042
C	6.025509	-0.019539	1.145680
H	-4.479622	-1.241988	-0.801640
H	-4.018589	0.973408	-1.693440
H	-2.572860	0.014696	-1.520860
H	-2.072657	1.257338	0.642393
H	-3.428977	2.307068	0.306423
H	-1.040901	1.898324	-1.552450
H	-2.402383	2.950595	-1.872271
H	-1.818187	4.283476	0.171775
H	-3.831638	-1.975135	1.397584
H	-2.974821	-0.483781	1.740322
H	-5.054269	0.893712	1.309249
H	-5.990502	0.632562	-0.160445
H	-5.932439	-0.613137	1.081726
H	0.690077	2.532831	0.207716
H	-0.535342	2.596125	1.471603
H	0.466661	4.001746	1.154318
H	0.389402	4.031397	-1.928770
H	-1.079025	4.990958	-2.093666
H	0.125456	5.425146	-0.884957
H	-2.158657	-2.522524	-0.419039
H	-0.637615	-0.619552	1.429501
H	-0.213158	-3.816984	-0.562748
H	1.281577	-3.317812	-1.349130
H	-0.254410	-2.597060	-1.818596
H	1.563239	-0.555714	1.231058
H	5.402197	-0.820268	-0.753420
H	5.562348	-2.027911	0.524459
H	5.740014	1.010279	0.928442
H	5.893500	-0.199278	2.213141
H	7.087125	-0.123760	0.920582

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	1.333232
O1	C18	1.433083
O2	C17	1.212096
C3	C9	1.523493
C3	C4	1.531712
C3	H20	1.096292
C3	C8	1.539585
C4	H22	1.095353
C4	H21	1.095305
C4	C5	1.525701
C5	H23	1.092651
C5	H24	1.094911
C5	C6	1.524287
C6	C7	1.529782
C6	H25	1.097095
C6	H26	1.095844
C7	H27	1.097078
C7	C11	1.524734
C7	C10	1.525438
C8	H29	1.093240
C8	H28	1.095532
C8	C12	1.489964
C9	H31	1.091939
C9	H32	1.091972
C9	H30	1.091838
C10	H33	1.093754
C10	H35	1.091982
C10	H34	1.091041
C11	H38	1.091985
C11	H36	1.093268
C11	H37	1.092060
C12	H39	1.086702
C12	C13	1.337381
C13	H40	1.086870
C13	C14	1.460258
C14	C16	1.350885
C14	C15	1.495116
C15	H42	1.082731
C15	H43	1.092062
C15	H41	1.091448
C16	H44	1.084416
C16	C17	1.465199
C18	H46	1.092602
C18	H45	1.092608
C18	C19	1.507952
C19	H49	1.090211
C19	H47	1.090516
C19	H48	1.090507

Solvation input


CPCM Dielectric	-0.01695693Eh
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	-816.42928316	Eh
Nuclear Repulsion	1447.61749651	Eh
Electronic Energy	-2264.04677967	Eh
One Electron Energy	-3980.55932095	Eh
Two Electron Energy	1716.51254128	Eh
Potential Energy	-1628.87895048	Eh
Kinetic Energy	812.44966732	Eh
Virial Ratio	2.00489829
Dispersion correction	-0.020691997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.29064	14.34898	-0.94166
y	17.82433	-17.25059	0.57374
z	-0.54140	1.04558	0.50418
μ [Debye]			3.08186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42928316	Eh
Final Single Point Energy	-816.44997516
CPCM Dielectric	-0.01695693	Eh
Nuclear Repulsion	1447.61749651	Eh
Dispersion correction	-0.020691997	Eh

Report data

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