Dinotefuran_R_CONF13_gas

Title:	Dinotefuran_R_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352936
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_CONF13_gas
O	-3.790926	-0.897847	-0.508241
O	3.073223	-1.843831	0.082062
O	3.455899	-0.060219	-1.028212
N	-0.089848	1.191796	0.375867
N	1.677386	1.787441	-0.965162
N	1.554059	-0.321797	0.156248
N	2.749420	-0.747082	-0.288603
C	-1.618214	-0.774581	0.420768
C	-2.538964	-1.621503	1.320532
C	-2.598503	-0.166268	-0.602473
C	-0.855752	0.282581	1.207281
C	-3.939756	-1.235013	0.848222
C	1.099163	0.877842	-0.174322
C	1.138993	3.087254	-1.257770
H	-0.887929	-1.411722	-0.078799
H	-2.391830	-1.422192	2.384123
H	-2.355065	-2.684242	1.165690
H	-2.780155	0.898279	-0.370997
H	-2.238812	-0.219915	-1.630832
H	-0.182004	-0.193209	1.917744
H	-1.554748	0.896916	1.781364
H	-4.669178	-2.041378	0.929643
H	-4.320321	-0.380508	1.428545
H	-0.541903	2.038629	0.083176
H	2.571911	1.494790	-1.336150
H	1.845249	3.615462	-1.891806
H	0.994301	3.690014	-0.357517
H	0.192417	3.035606	-1.803585

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	1.405640
O1	C10	1.402127
O2	N7	1.202123
O3	N7	1.232037
N4	H24	1.003568
N4	C13	1.347228
N4	C11	1.450700
N5	C14	1.437011
N5	H25	1.011658
N5	C13	1.336840
N6	N7	1.344488
N6	C13	1.324893
C8	C11	1.522348
C8	C10	1.542087
C8	H15	1.090336
C8	C9	1.540984
C9	H16	1.092062
C9	H17	1.089591
C9	C12	1.527963
C10	H19	1.090769
C10	H18	1.104463
C11	H21	1.093423
C11	H20	1.088609
C12	H22	1.090372
C12	H23	1.100810
C14	H27	1.093028
C14	H26	1.086187
C14	H28	1.093886

Total SCF energy

	Value	Units
Total Energy	-719.82221454	Eh
Nuclear Repulsion	958.46784839	Eh
Electronic Energy	-1678.29006293	Eh
One Electron Energy	-2882.45427881	Eh
Two Electron Energy	1204.16421588	Eh
Potential Energy	-1436.77956062	Eh
Kinetic Energy	716.95734608	Eh
Virial Ratio	2.00399587
Dispersion correction	-0.010676819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.10680	13.58741	-1.51939
y	7.17832	-4.80323	2.37509
z	2.70884	-2.46902	0.23982
μ [Debye]			7.19248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.82221454	Eh
Final Single Point Energy	-719.83289136
Nuclear Repulsion	958.46784839	Eh
Dispersion correction	-0.010676819	Eh

Report data

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