Dinotefuran_S_CONF1_water

Title:	Dinotefuran_S_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352893
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_CONF1_water
O	-2.840300	-0.666696	0.664206
O	3.265620	-0.370220	0.608451
O	3.248288	1.729480	0.226681
N	-0.389652	-0.373009	-1.089829
N	1.150250	-1.720792	-0.073101
N	1.511185	0.627741	-0.383817
N	2.700437	0.636658	0.169287
C	-2.148755	1.280040	-0.440927
C	-1.680326	1.382696	1.016573
C	-3.270633	0.255188	-0.321322
C	-1.049761	0.876038	-1.421461
C	-2.109129	0.050952	1.650810
C	0.790500	-0.511169	-0.482975
C	0.306787	-2.892043	-0.149535
H	-2.545443	2.232264	-0.798676
H	-2.175225	2.218478	1.510867
H	-0.607226	1.553211	1.100108
H	-4.202867	0.749294	-0.018273
H	-3.469712	-0.290316	-1.246856
H	-0.303189	1.661697	-1.483508
H	-1.479937	0.766784	-2.418113
H	-1.259025	-0.561503	1.959665
H	-2.732008	0.220394	2.535827
H	-0.964185	-1.197819	-1.168913
H	2.067189	-1.794533	0.339366
H	-0.646221	-2.739148	0.359140
H	0.822602	-3.708170	0.345741
H	0.113799	-3.191857	-1.180723

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	1.422328
O1	C10	1.416447
O2	N7	1.235354
O3	N7	1.223803
N4	C13	1.334211
N4	H24	1.008293
N4	C11	1.451152
N5	H25	1.008139
N5	C14	1.445372
N5	C13	1.326878
N6	N7	1.311611
N6	C13	1.351420
C8	C9	1.534363
C8	H15	1.091822
C8	C11	1.527237
C8	C10	1.524217
C9	H16	1.089855
C9	C12	1.536122
C9	H17	1.089769
C10	H18	1.097743
C10	H19	1.092621
C11	H21	1.091010
C11	H20	1.085578
C12	H22	1.092323
C12	H23	1.095420
C14	H26	1.091032
C14	H28	1.091092
C14	H27	1.085093

Solvation input


CPCM Dielectric	-0.04673568Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-719.84841859	Eh
Nuclear Repulsion	994.86316376	Eh
Electronic Energy	-1714.71158235	Eh
One Electron Energy	-2955.20103690	Eh
Two Electron Energy	1240.48945456	Eh
Potential Energy	-1436.75879772	Eh
Kinetic Energy	716.91037913	Eh
Virial Ratio	2.00409820
Dispersion correction	-0.012612024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.28148	12.64520	-3.63629
y	-3.86595	1.79362	-2.07233
z	-0.31850	-0.66097	-0.97947
μ [Debye]			10.92574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.84841859	Eh
Final Single Point Energy	-719.86103062
CPCM Dielectric	-0.04673568	Eh
Nuclear Repulsion	994.86316376	Eh
Dispersion correction	-0.012612024	Eh

Report data

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