Dinotefuran_R_CONF5_gas

Title:	Dinotefuran_R_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352933
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_CONF5_gas
O	-3.081305	0.818614	-0.262881
O	3.669699	0.529219	0.265589
O	3.793142	-1.575728	-0.072280
N	-0.299835	0.016295	0.021105
N	1.332146	1.599009	0.309279
N	1.817881	-0.722153	-0.038339
N	3.148836	-0.568230	0.059486
C	-2.302270	-1.377808	-0.181859
C	-2.835893	-1.009126	1.218076
C	-2.999306	-0.340522	-1.067519
C	-0.782473	-1.316487	-0.283074
C	-3.491160	0.368902	1.015071
C	1.007635	0.318071	0.100718
C	0.381033	2.661712	0.492816
H	-2.599910	-2.388810	-0.465298
H	-2.029482	-0.972662	1.951495
H	-3.559864	-1.740548	1.575886
H	-2.451719	-0.095240	-1.980130
H	-4.001070	-0.685295	-1.359127
H	-0.463788	-1.619497	-1.285369
H	-0.334020	-2.030244	0.408727
H	-4.584708	0.290381	1.054854
H	-3.184970	1.111193	1.753567
H	-0.971939	0.765942	-0.037668
H	2.326040	1.767188	0.379378
H	-0.237734	2.830030	-0.392864
H	0.927304	3.580712	0.685451
H	-0.279244	2.484753	1.345919

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	1.413422
O1	C12	1.415409
O2	N7	1.232141
O3	N7	1.203140
N4	C13	1.344204
N4	H24	1.008538
N4	C11	1.449749
N5	C14	1.437929
N5	H25	1.010457
N5	C13	1.337762
N6	N7	1.343392
N6	C13	1.325859
C8	C10	1.531736
C8	C9	1.542886
C8	H15	1.091353
C8	C11	1.524397
C9	H16	1.090657
C9	H17	1.089560
C9	C12	1.539333
C10	H18	1.092188
C10	H19	1.098833
C11	H20	1.094518
C11	H21	1.090481
C12	H23	1.090928
C12	H22	1.097085
C14	H27	1.086315
C14	H28	1.093190
C14	H26	1.093450

Total SCF energy

	Value	Units
Total Energy	-719.82609377	Eh
Nuclear Repulsion	971.79997600	Eh
Electronic Energy	-1691.62606977	Eh
One Electron Energy	-2909.08117909	Eh
Two Electron Energy	1217.45510932	Eh
Potential Energy	-1436.76708968	Eh
Kinetic Energy	716.94099591	Eh
Virial Ratio	2.00402418
Dispersion correction	-0.011228280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.02938	16.96927	-3.06011
y	3.36148	-2.36431	0.99717
z	1.90825	-1.63200	0.27625
μ [Debye]			8.21082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.82609377	Eh
Final Single Point Energy	-719.83732205
Nuclear Repulsion	971.799976	Eh
Dispersion correction	-0.011228280	Eh

Report data

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