dymron_CONF8_octanol

Title:	dymron_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379549
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
dymron_CONF8_octanol
O	1.205125	-0.914557	-1.870361
N	0.445597	-0.750576	0.260891
N	-1.018107	-0.782593	-1.540295
C	1.750838	-0.731267	0.918631
C	2.587763	0.424166	0.377242
C	2.441611	-2.090713	0.798626
C	1.477075	-0.464442	2.403180
C	3.947708	0.297175	0.115865
C	1.995483	1.672920	0.187023
C	0.275085	-0.822239	-1.076373
C	4.694076	1.381209	-0.333172
C	2.735735	2.755199	-0.261898
C	4.092619	2.614451	-0.525841
C	-2.210952	-0.551251	-0.842888
C	-3.340422	-1.303897	-1.167282
C	-2.330075	0.440995	0.127564
C	-4.666303	-0.119900	0.480313
C	-4.545423	-1.080077	-0.523756
C	-3.537063	0.632920	0.785845
C	-5.969599	0.096263	1.190786
H	3.333055	-2.139154	1.424891
H	1.762324	-2.870430	1.145781
H	2.733348	-2.327082	-0.223453
H	0.940063	0.473232	2.554644
H	2.414789	-0.406858	2.954914
H	0.883144	-1.271730	2.838703
H	-0.353476	-0.868136	0.864032
H	4.448374	-0.652159	0.252104
H	0.938384	1.805948	0.385285
H	5.750039	1.253023	-0.535995
H	2.250629	3.712167	-0.408816
H	4.669946	3.456068	-0.886365
H	-3.271801	-2.073207	-1.927854
H	-1.492040	1.083478	0.367290
H	-5.404911	-1.681962	-0.798714
H	-3.597309	1.404835	1.544547
H	-5.858197	0.786105	2.026990
H	-6.372291	-0.838961	1.584226
H	-6.727117	0.511775	0.521996
H	-1.108383	-1.067905	-2.504453

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	C10	1.226342
N2	H27	1.008026
N2	C10	1.349994
N2	C4	1.461728
N3	H40	1.009531
N3	C10	1.374460
N3	C14	1.400991
C4	C7	1.532980
C4	C6	1.529595
C4	C5	1.525966
C5	C8	1.390646
C5	C9	1.395122
C6	H23	1.088865
C6	H21	1.090517
C6	H22	1.090828
C7	H25	1.089511
C7	H24	1.091126
C7	H26	1.092771
C8	C11	1.390622
C8	H28	1.081879
C9	H29	1.083726
C9	C12	1.385940
C11	H30	1.082879
C11	C13	1.385553
C12	H31	1.082913
C12	C13	1.389464
C13	H32	1.082406
C14	C16	1.393025
C14	C15	1.395496
C15	H33	1.083982
C15	C18	1.384286
C16	H34	1.082846
C16	C19	1.388160
C17	C20	1.500026
C17	C19	1.391140
C17	C18	1.394527
C18	H35	1.084706
C19	H36	1.084025
C20	H39	1.092595
C20	H37	1.089738
C20	H38	1.091604

Solvation input


CPCM Dielectric	-0.03317713Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-844.71419967	Eh
Nuclear Repulsion	1500.84915291	Eh
Electronic Energy	-2345.56335259	Eh
One Electron Energy	-4125.53789369	Eh
Two Electron Energy	1779.97454110	Eh
Potential Energy	-1685.53026225	Eh
Kinetic Energy	840.81606258	Eh
Virial Ratio	2.00463614
Dispersion correction	-0.018689506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.79140	2.03426	-1.75714
y	-1.62862	1.46989	-0.15873
z	10.78293	-9.15307	1.62986
μ [Debye]			6.10518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.71419967	Eh
Final Single Point Energy	-844.73288918
CPCM Dielectric	-0.03317713	Eh
Nuclear Repulsion	1500.84915291	Eh
Dispersion correction	-0.018689506	Eh

Report data

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