Dinotefuran_R_CONF10_octanol

Title:	Dinotefuran_R_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352929
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_R_CONF10_octanol
O	-3.050712	-1.576544	1.275278
O	3.472037	-0.093540	-0.058736
O	2.649209	-1.362322	1.446735
N	-0.255093	1.401414	-0.362836
N	1.857122	1.582371	-1.215247
N	1.300532	0.023389	0.517742
N	2.515847	-0.474680	0.621918
C	-2.332128	0.048112	-0.247042
C	-1.755681	-1.313105	-0.684570
C	-3.472260	-0.366289	0.684998
C	-1.322627	0.922175	0.493940
C	-2.453819	-2.327241	0.235219
C	1.017982	0.999820	-0.366160
C	1.495816	2.627796	-2.142291
H	-2.723533	0.611532	-1.097307
H	-0.673852	-1.347998	-0.557265
H	-1.962705	-1.524902	-1.733199
H	-3.679227	0.357106	1.477133
H	-4.399034	-0.508611	0.112024
H	-0.892057	0.388949	1.338317
H	-1.832377	1.801888	0.892709
H	-3.216562	-2.890277	-0.318102
H	-1.767832	-3.048690	0.681703
H	-0.522095	2.115529	-1.022927
H	2.808942	1.248722	-1.189494
H	1.141972	3.525423	-1.631198
H	0.733204	2.302249	-2.852860
H	2.382931	2.895421	-2.708510

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	1.410975
O1	C12	1.414761
O2	N7	1.234041
O3	N7	1.219023
N4	H24	1.008450
N4	C13	1.334919
N4	C11	1.450298
N5	C14	1.443214
N5	H25	1.008933
N5	C13	1.328334
N6	N7	1.317542
N6	C13	1.347047
C8	C10	1.529813
C8	C11	1.527132
C8	H15	1.092516
C8	C9	1.541633
C9	H16	1.089852
C9	H17	1.089651
C9	C12	1.536841
C10	H18	1.092526
C10	H19	1.098847
C11	H21	1.092134
C11	H20	1.087517
C12	H23	1.091061
C12	H22	1.097702
C14	H26	1.091859
C14	H28	1.085910
C14	H27	1.092001

Solvation input


CPCM Dielectric	-0.04316500Eh
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	-719.85073914	Eh
Nuclear Repulsion	965.17555074	Eh
Electronic Energy	-1685.02628988	Eh
One Electron Energy	-2896.24723580	Eh
Two Electron Energy	1211.22094593	Eh
Potential Energy	-1436.75743682	Eh
Kinetic Energy	716.90669768	Eh
Virial Ratio	2.00410659
Dispersion correction	-0.010799776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.90704	11.60823	-2.29881
y	5.52692	-2.10649	3.42043
z	-8.26549	5.07447	-3.19103
μ [Debye]			13.24823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85073914	Eh
Final Single Point Energy	-719.86153892
CPCM Dielectric	-0.043165	Eh
Nuclear Repulsion	965.17555074	Eh
Dispersion correction	-0.010799776	Eh

Report data

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