Dinotefuran_S_CONF4_water

Title:	Dinotefuran_S_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352887
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_CONF4_water
O	-3.811428	0.137636	0.055376
O	3.568939	-0.059446	-0.817506
O	3.173974	1.811621	0.129544
N	-0.109737	-1.092557	0.450294
N	1.709795	-1.872180	-0.699230
N	1.615976	0.338344	0.223325
N	2.819058	0.681253	-0.173874
C	-1.602402	0.878041	0.096806
C	-2.451469	1.919773	0.842220
C	-2.656252	0.187370	-0.760683
C	-0.930552	-0.075975	1.081420
C	-3.888755	1.382822	0.733963
C	1.114748	-0.887069	-0.040594
C	1.123370	-3.173866	-0.923500
H	-0.839551	1.350256	-0.523353
H	-2.365336	2.898848	0.372810
H	-2.133923	2.031924	1.880003
H	-2.841813	0.767009	-1.675031
H	-2.398620	-0.830862	-1.060317
H	-1.684298	-0.606646	1.663874
H	-0.324853	0.484694	1.790340
H	-4.356017	1.213872	1.705050
H	-4.521272	2.082472	0.176366
H	-0.578903	-1.949105	0.199970
H	2.639097	-1.682411	-1.041288
H	1.847876	-3.777942	-1.459417
H	0.219029	-3.114926	-1.531029
H	0.888403	-3.680098	0.013507

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	1.415223
O1	C12	1.420193
O2	N7	1.234997
O3	N7	1.223013
N4	H24	1.008193
N4	C13	1.335125
N4	C11	1.451033
N5	C14	1.445191
N5	H25	1.008275
N5	C13	1.326019
N6	N7	1.312539
N6	C13	1.350007
C8	C11	1.526759
C8	C10	1.524111
C8	H15	1.090654
C8	C9	1.536803
C9	C12	1.538125
C9	H17	1.091058
C9	H16	1.089198
C10	H19	1.092223
C10	H18	1.098384
C11	H20	1.090412
C11	H21	1.088020
C12	H22	1.090820
C12	H23	1.095674
C14	H28	1.090625
C14	H26	1.084907
C14	H27	1.091054

Solvation input


CPCM Dielectric	-0.05063019Eh
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	-719.85085425	Eh
Nuclear Repulsion	959.07537126	Eh
Electronic Energy	-1678.92622551	Eh
One Electron Energy	-2883.70273397	Eh
Two Electron Energy	1204.77650846	Eh
Potential Energy	-1436.76152501	Eh
Kinetic Energy	716.91067076	Eh
Virial Ratio	2.00410119
Dispersion correction	-0.010702294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.56905	13.01864	-2.55041
y	-4.55778	1.53299	-3.02479
z	0.47153	-0.73473	-0.26320
μ [Debye]			10.07887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85085425	Eh
Final Single Point Energy	-719.86155654
CPCM Dielectric	-0.05063019	Eh
Nuclear Repulsion	959.07537126	Eh
Dispersion correction	-0.010702294	Eh

Report data

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