Dinotefuran_S_CONF5_octanol

Title:	Dinotefuran_S_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352896
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H14N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Dinotefuran_S_CONF5_octanol
O	-2.909078	0.678441	1.952044
O	3.468554	-0.542313	0.385655
O	2.913536	1.415408	1.025239
N	-0.209970	-0.688946	-1.248470
N	1.693625	-1.912404	-0.925751
N	1.443663	0.315989	-0.085932
N	2.646472	0.375727	0.447964
C	-2.274091	0.273253	-0.272608
C	-3.184289	1.517931	-0.220524
C	-1.883906	0.067620	1.197871
C	-1.083263	0.469921	-1.197593
C	-3.224212	1.873759	1.266956
C	1.022498	-0.781461	-0.742811
C	1.190166	-3.064345	-1.634357
H	-2.850676	-0.588478	-0.619727
H	-4.179602	1.287057	-0.599661
H	-2.794476	2.344026	-0.818102
H	-1.816701	-0.981795	1.488462
H	-0.913295	0.538969	1.409772
H	-0.501205	1.335322	-0.889910
H	-1.435382	0.661916	-2.213047
H	-2.487916	2.655701	1.495484
H	-4.199665	2.224358	1.606566
H	-0.585526	-1.495338	-1.722953
H	2.618105	-1.942757	-0.522556
H	0.296259	-3.478677	-1.163820
H	1.959010	-3.830975	-1.616343
H	0.967379	-2.838876	-2.678950

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	C12	1.413308
O1	C10	1.411686
O2	N7	1.233896
O3	N7	1.218813
N4	H24	1.008189
N4	C13	1.335375
N4	C11	1.451965
N5	C13	1.327746
N5	H25	1.009035
N5	C14	1.443108
N6	C13	1.346576
N6	N7	1.317332
C8	C10	1.535200
C8	H15	1.093399
C8	C11	1.520640
C8	C9	1.542853
C9	C12	1.529969
C9	H17	1.091552
C9	H16	1.089814
C10	H18	1.090977
C10	H19	1.099617
C11	H21	1.091786
C11	H20	1.087373
C12	H22	1.098085
C12	H23	1.090763
C14	H26	1.091854
C14	H27	1.085895
C14	H28	1.091625

Solvation input


CPCM Dielectric	-0.04256565Eh
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	-719.85101262	Eh
Nuclear Repulsion	959.87596969	Eh
Electronic Energy	-1679.72698231	Eh
One Electron Energy	-2885.43925690	Eh
Two Electron Energy	1205.71227459	Eh
Potential Energy	-1436.76844351	Eh
Kinetic Energy	716.91743089	Eh
Virial Ratio	2.00409194
Dispersion correction	-0.010708369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.13376	12.61908	-2.51467
y	-3.72662	1.12848	-2.59814
z	-6.52981	3.36990	-3.15991
μ [Debye]			12.20564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85101262	Eh
Final Single Point Energy	-719.86172099
CPCM Dielectric	-0.04256565	Eh
Nuclear Repulsion	959.87596969	Eh
Dispersion correction	-0.010708369	Eh

Report data

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