Dinotefuran_S_CONF15_water

Title:	Dinotefuran_S_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352890
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_CONF15_water
O	-3.908599	1.482904	0.833507
O	3.702955	-0.177339	0.260289
O	3.174975	1.890514	0.270442
N	-0.113805	-0.808654	-0.847381
N	1.808670	-1.887659	-0.240849
N	1.616060	0.502196	-0.230905
N	2.866179	0.717964	0.107244
C	-1.754879	0.568389	0.408751
C	-2.756324	-0.539540	0.785492
C	-2.641501	1.824306	0.303500
C	-1.027644	0.315515	-0.905817
C	-4.106159	0.114290	0.527632
C	1.150584	-0.750853	-0.422045
C	1.233525	-3.199609	-0.431910
H	-1.011742	0.694266	1.198350
H	-2.656646	-0.810019	1.837102
H	-2.627922	-1.452785	0.202012
H	-2.245574	2.671354	0.864751
H	-2.737565	2.137309	-0.745913
H	-0.480633	1.202449	-1.216502
H	-1.751636	0.097779	-1.692700
H	-4.406699	-0.011373	-0.521303
H	-4.909639	-0.272355	1.155471
H	-0.544851	-1.719062	-0.905892
H	2.776798	-1.803580	0.028188
H	0.393188	-3.377177	0.241203
H	1.999416	-3.935739	-0.211257
H	0.902712	-3.355065	-1.459863

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	1.415274
O1	C12	1.416225
O2	N7	1.234984
O3	N7	1.223463
N4	H24	1.008993
N4	C13	1.335264
N4	C11	1.449922
N5	C14	1.445167
N5	H25	1.008326
N5	C13	1.325985
N6	N7	1.312897
N6	C13	1.350309
C8	C11	1.523452
C8	C10	1.540943
C8	H15	1.091588
C8	C9	1.540238
C9	C12	1.521854
C9	H16	1.090403
C9	H17	1.091308
C10	H19	1.099303
C10	H18	1.090528
C11	H21	1.091219
C11	H20	1.087381
C12	H23	1.090530
C12	H22	1.098353
C14	H27	1.084972
C14	H28	1.091005
C14	H26	1.091228

Solvation input


CPCM Dielectric	-0.05433042Eh
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	-719.85068931	Eh
Nuclear Repulsion	952.09783638	Eh
Electronic Energy	-1671.94852569	Eh
One Electron Energy	-2869.50605316	Eh
Two Electron Energy	1197.55752747	Eh
Potential Energy	-1436.75947680	Eh
Kinetic Energy	716.90878749	Eh
Virial Ratio	2.00410359
Dispersion correction	-0.010567368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.99999	13.41653	-2.58346
y	-9.30784	5.04431	-4.26353
z	-1.58131	0.41026	-1.17104
μ [Debye]			13.01623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85068931	Eh
Final Single Point Energy	-719.86125668
CPCM Dielectric	-0.05433042	Eh
Nuclear Repulsion	952.09783638	Eh
Dispersion correction	-0.010567368	Eh

Report data

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