Hydroprene_CONF235_octanol

Title:	Hydroprene_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350853
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_CONF235_octanol
O	3.947184	-3.460643	1.258406
O	4.373637	-1.334148	0.717291
C	-3.262263	-0.183552	0.462362
C	-3.087817	1.331221	0.585657
C	-3.356102	2.115307	-0.693693
C	-3.316082	3.623087	-0.472558
C	-3.657929	4.462798	-1.705014
C	-2.380322	-0.816976	-0.632521
C	-3.031276	-0.860529	1.807768
C	-3.769246	5.936224	-1.328764
C	-2.644751	4.277036	-2.829570
C	-0.925594	-0.535882	-0.463575
C	-0.025216	-1.443216	-0.070067
C	1.400900	-1.190845	0.124886
C	1.902658	0.188951	-0.159359
C	2.147286	-2.231393	0.554693
C	3.586579	-2.248334	0.832863
C	5.326551	-3.704432	1.560533
C	6.137021	-4.013699	0.322002
H	-4.300147	-0.374012	0.165157
H	-2.078944	1.557724	0.949897
H	-3.768355	1.686561	1.367035
H	-4.338325	1.835414	-1.091846
H	-2.627100	1.834690	-1.458951
H	-4.017446	3.877548	0.329954
H	-2.323266	3.913170	-0.107013
H	-4.637748	4.134835	-2.073590
H	-2.701016	-0.444495	-1.609960
H	-2.553723	-1.896367	-0.639430
H	-3.191174	-1.939025	1.746901
H	-2.014591	-0.698463	2.172482
H	-3.714860	-0.471099	2.564831
H	-2.819140	6.318744	-0.946447
H	-4.522438	6.096812	-0.554560
H	-4.047130	6.550239	-2.187895
H	-1.640416	4.560566	-2.502899
H	-2.596658	3.245447	-3.181069
H	-2.895352	4.897658	-3.692457
H	-0.606681	0.481851	-0.667841
H	-0.362394	-2.456983	0.129436
H	1.685615	0.463691	-1.193382
H	2.967334	0.299364	0.003199
H	1.385781	0.914582	0.471945
H	1.642546	-3.176383	0.721549
H	5.312438	-4.564526	2.229147
H	5.751052	-2.864040	2.112201
H	5.724010	-4.864912	-0.220360
H	6.195516	-3.164393	-0.357901
H	7.154991	-4.271547	0.617310

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	1.334472
O1	C18	1.432957
O2	C17	1.211839
C3	C4	1.529762
C3	C9	1.523736
C3	H20	1.096271
C3	C8	1.542016
C4	C5	1.524304
C4	H22	1.095422
C4	H21	1.096266
C5	C6	1.524435
C5	H24	1.093531
C5	H23	1.096188
C6	H26	1.097021
C6	C7	1.530007
C6	H25	1.095759
C7	C10	1.524775
C7	H27	1.097020
C7	C11	1.525013
C8	H29	1.093252
C8	H28	1.094063
C8	C12	1.491238
C9	H30	1.091983
C9	H32	1.091827
C9	H31	1.092213
C10	H33	1.093247
C10	H34	1.092007
C10	H35	1.091943
C11	H38	1.092038
C11	H37	1.090890
C11	H36	1.093523
C12	C13	1.337454
C12	H39	1.085915
C13	C14	1.461337
C13	H40	1.086837
C14	C15	1.495458
C14	C16	1.350765
C15	H42	1.082659
C15	H41	1.091693
C15	H43	1.091901
C16	H44	1.084255
C16	C17	1.466025
C18	H45	1.089498
C18	H46	1.091237
C18	C19	1.512107
C19	H48	1.089500
C19	H49	1.090851
C19	H47	1.090549

Solvation input


CPCM Dielectric	-0.01638936Eh
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	-816.42884027	Eh
Nuclear Repulsion	1388.72230881	Eh
Electronic Energy	-2205.15114908	Eh
One Electron Energy	-3862.66828723	Eh
Two Electron Energy	1657.51713815	Eh
Potential Energy	-1628.87141824	Eh
Kinetic Energy	812.44257797	Eh
Virial Ratio	2.00490652
Dispersion correction	-0.019514576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.48587	21.32980	-1.15606
y	19.92882	-20.25882	-0.32999
z	-6.38227	6.24176	-0.14050
μ [Debye]			3.07665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42884027	Eh
Final Single Point Energy	-816.44835485
CPCM Dielectric	-0.01638936	Eh
Nuclear Repulsion	1388.72230881	Eh
Dispersion correction	-0.019514576	Eh

Report data

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