Dinotefuran_R_CONF1_gas

Title:	Dinotefuran_R_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352938
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_CONF1_gas
O	-2.829650	0.660672	0.609392
O	3.276779	0.403755	0.524080
O	3.236562	-1.712102	0.235243
N	-0.420918	0.385232	-1.050529
N	1.142882	1.713237	-0.032385
N	1.480397	-0.627387	-0.368518
N	2.715994	-0.630322	0.155244
C	-2.154719	-1.303228	-0.452797
C	-1.686575	-1.390003	1.005996
C	-3.286517	-0.286376	-0.329531
C	-1.051299	-0.866136	-1.417118
C	-2.097465	-0.033032	1.606531
C	0.783837	0.498838	-0.460016
C	0.333677	2.898552	-0.135954
H	-2.534304	-2.263667	-0.810115
H	-0.616684	-1.581171	1.086184
H	-2.197364	-2.207130	1.516518
H	-3.522120	0.232749	-1.263067
H	-4.208124	-0.778723	0.012180
H	-1.466809	-0.757292	-2.422945
H	-0.276005	-1.626255	-1.468354
H	-2.711092	-0.166417	2.504172
H	-1.236639	0.578532	1.887291
H	-1.026890	1.186594	-1.012605
H	2.082018	1.750901	0.342338
H	0.157008	3.195788	-1.173129
H	0.859545	3.713566	0.353161
H	-0.630954	2.786351	0.365960

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	1.409682
O1	C12	1.418311
O2	N7	1.232816
O3	N7	1.203179
N4	C13	1.346494
N4	H24	1.005396
N4	C11	1.448340
N5	H25	1.011836
N5	C14	1.438927
N5	C13	1.336618
N6	N7	1.342027
N6	C13	1.327385
C8	C10	1.526483
C8	C9	1.534525
C8	H15	1.092796
C8	C11	1.529216
C9	H17	1.090520
C9	C12	1.539754
C9	H16	1.089790
C10	H18	1.093841
C10	H19	1.099332
C11	H20	1.093702
C11	H21	1.086962
C12	H23	1.092638
C12	H22	1.095486
C14	H28	1.093170
C14	H26	1.093295
C14	H27	1.086287

Total SCF energy

	Value	Units
Total Energy	-719.82401377	Eh
Nuclear Repulsion	997.62554278	Eh
Electronic Energy	-1717.44955655	Eh
One Electron Energy	-2960.82239536	Eh
Two Electron Energy	1243.37283881	Eh
Potential Energy	-1436.77129665	Eh
Kinetic Energy	716.94728288	Eh
Virial Ratio	2.00401247
Dispersion correction	-0.012602856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.19841	13.79975	-2.39866
y	3.82534	-2.60228	1.22306
z	-0.15969	-0.31171	-0.47141
μ [Debye]			6.94785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.82401377	Eh
Final Single Point Energy	-719.83661663
Nuclear Repulsion	997.62554278	Eh
Dispersion correction	-0.012602856	Eh

Report data

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