Dinotefuran_R_CONF12_water

Title:	Dinotefuran_R_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352920
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_CONF12_water
O	-3.937987	-0.598848	-0.523915
O	3.583026	0.083424	-0.932877
O	3.252547	-1.825122	-0.036463
N	-0.018427	1.041737	0.589350
N	1.708939	1.873503	-0.656238
N	1.688350	-0.372727	0.186847
N	2.873144	-0.688476	-0.281936
C	-1.692820	-0.747474	0.204461
C	-2.540545	-1.844719	0.877349
C	-2.750241	0.164965	-0.443264
C	-0.814682	-0.005609	1.201603
C	-3.975574	-1.374327	0.660862
C	1.167723	0.858874	0.005166
C	1.074480	3.161348	-0.822314
H	-1.054468	-1.185046	-0.565666
H	-2.310173	-1.959832	1.937573
H	-2.368881	-2.809282	0.400194
H	-2.913342	1.059835	0.176405
H	-2.483142	0.499595	-1.446183
H	-0.157806	-0.696122	1.723260
H	-1.440644	0.473515	1.955838
H	-4.687673	-2.188432	0.523107
H	-4.315934	-0.767234	1.509913
H	-0.489314	1.920535	0.435591
H	2.617906	1.715451	-1.061653
H	0.888941	3.651551	0.134285
H	0.133384	3.083559	-1.369068
H	1.743948	3.792786	-1.396901

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	1.414445
O1	C12	1.416502
O2	N7	1.234296
O3	N7	1.223179
N4	H24	1.008793
N4	C13	1.334789
N4	C11	1.451141
N5	C14	1.445221
N5	H25	1.007751
N5	C13	1.326590
N6	C13	1.349408
N6	N7	1.312704
C8	C11	1.521769
C8	C10	1.539556
C8	H15	1.091814
C8	C9	1.541221
C9	C12	1.525596
C9	H16	1.091053
C9	H17	1.089737
C10	H18	1.100629
C10	H19	1.090489
C11	H21	1.090990
C11	H20	1.086471
C12	H23	1.097859
C12	H22	1.090334
C14	H26	1.090782
C14	H28	1.084920
C14	H27	1.091170

Solvation input


CPCM Dielectric	-0.05358393Eh
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	-719.85042324	Eh
Nuclear Repulsion	953.25882574	Eh
Electronic Energy	-1673.10924898	Eh
One Electron Energy	-2871.89313339	Eh
Two Electron Energy	1198.78388441	Eh
Potential Energy	-1436.76537451	Eh
Kinetic Energy	716.91495127	Eh
Virial Ratio	2.00409459
Dispersion correction	-0.010596427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.88047	13.27653	-2.60393
y	6.30747	-2.71101	3.59646
z	2.94378	-2.24132	0.70246
μ [Debye]			11.42635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85042324	Eh
Final Single Point Energy	-719.86101966
CPCM Dielectric	-0.05358393	Eh
Nuclear Repulsion	953.25882574	Eh
Dispersion correction	-0.010596427	Eh

Report data

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