Hydroprene_CONF697_octanol

Title:	Hydroprene_CONF697_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350750
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_CONF697_octanol
O	4.397326	-3.251728	-0.142256
O	4.411463	-1.578708	1.333343
C	-2.892745	-0.109952	-0.635634
C	-2.983041	1.220316	0.115017
C	-3.344891	2.419066	-0.755602
C	-3.318809	3.729717	0.023247
C	-3.750116	4.962426	-0.774490
C	-2.408652	-1.250010	0.280060
C	-4.224754	-0.502029	-1.265724
C	-3.847576	6.179693	0.138292
C	-2.813549	5.250548	-1.943041
C	-1.032749	-1.042422	0.819209
C	0.038663	-1.721994	0.395441
C	1.408604	-1.524516	0.864759
C	1.635432	-0.480890	1.911812
C	2.358473	-2.305735	0.306420
C	3.798851	-2.304763	0.580571
C	5.816618	-3.403402	-0.015857
C	6.242610	-4.522747	-0.932390
H	-2.153787	0.000413	-1.438822
H	-2.023422	1.430689	0.598144
H	-3.714296	1.121351	0.926652
H	-4.340362	2.286685	-1.190438
H	-2.647289	2.467614	-1.597766
H	-3.974355	3.630115	0.895778
H	-2.311101	3.898660	0.422263
H	-4.749882	4.766187	-1.181451
H	-2.441730	-2.188917	-0.279050
H	-3.114639	-1.351666	1.112333
H	-4.152137	-1.465504	-1.774183
H	-5.009105	-0.586592	-0.508937
H	-4.558862	0.225663	-2.005811
H	-4.193530	7.061504	-0.404984
H	-2.875563	6.424545	0.574623
H	-4.543051	6.009703	0.963035
H	-3.121076	6.148364	-2.483210
H	-1.790088	5.413349	-1.594140
H	-2.788637	4.434473	-2.666579
H	-0.918238	-0.280556	1.583552
H	-0.098796	-2.485757	-0.365629
H	1.298921	0.493476	1.551985
H	2.672583	-0.390627	2.209643
H	1.044684	-0.706952	2.801660
H	2.040965	-3.027541	-0.437758
H	6.074888	-3.632013	1.020827
H	6.315729	-2.470066	-0.287024
H	5.765326	-5.466541	-0.666327
H	6.015153	-4.300348	-1.975441
H	7.320766	-4.661625	-0.850160

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	1.432959
O1	C17	1.333189
O2	C17	1.212071
C3	C9	1.524790
C3	C4	1.530112
C3	C8	1.540316
C3	H20	1.096973
C4	H22	1.096941
C4	C5	1.525095
C4	H21	1.094777
C5	H24	1.094644
C5	H23	1.094335
C5	C6	1.524825
C6	H26	1.096919
C6	H25	1.095888
C6	C7	1.530353
C7	H27	1.097114
C7	C11	1.525019
C7	C10	1.524601
C8	H28	1.093272
C8	H29	1.096098
C8	C12	1.492275
C9	H31	1.093199
C9	H30	1.091828
C9	H32	1.090364
C10	H33	1.091982
C10	H34	1.093228
C10	H35	1.092146
C11	H36	1.091984
C11	H38	1.090920
C11	H37	1.093485
C12	C13	1.337655
C12	H39	1.085252
C13	C14	1.461504
C13	H40	1.086948
C14	C15	1.495636
C14	C16	1.350665
C15	H41	1.091835
C15	H42	1.082836
C15	H43	1.091749
C16	C17	1.466236
C16	H44	1.084258
C18	H46	1.092593
C18	H45	1.092557
C18	C19	1.508123
C19	H48	1.090483
C19	H49	1.090169
C19	H47	1.090567

Solvation input


CPCM Dielectric	-0.01695844Eh
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	-816.43006225	Eh
Nuclear Repulsion	1358.22713724	Eh
Electronic Energy	-2174.65719949	Eh
One Electron Energy	-3801.67058204	Eh
Two Electron Energy	1627.01338255	Eh
Potential Energy	-1628.86492121	Eh
Kinetic Energy	812.43485896	Eh
Virial Ratio	2.00491757
Dispersion correction	-0.018186238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.36685	24.33576	-1.03110
y	21.22534	-21.50865	-0.28331
z	-6.73012	6.19060	-0.53952
μ [Debye]			3.04433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.43006225	Eh
Final Single Point Energy	-816.44824849
CPCM Dielectric	-0.01695844	Eh
Nuclear Repulsion	1358.22713724	Eh
Dispersion correction	-0.018186238	Eh

Report data

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