Dinotefuran_S_CONF2_gas

Title:	Dinotefuran_S_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352907
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_CONF2_gas
O	-2.384404	-0.694332	-0.865920
O	3.210545	-0.733350	-0.890202
O	3.232826	1.333840	-1.425086
N	-0.170516	0.138252	1.103428
N	1.220146	-1.578041	0.490968
N	1.609803	0.683606	-0.171719
N	2.729592	0.400697	-0.856357
C	-2.079772	1.396623	0.153480
C	-3.217082	0.636784	0.872852
C	-1.938021	0.610175	-1.159168
C	-0.776897	1.442818	0.953530
C	-3.534365	-0.528264	-0.073860
C	0.930521	-0.275157	0.444091
C	0.348501	-2.594371	1.017086
H	-2.372191	2.429729	-0.046283
H	-4.088789	1.267177	1.045803
H	-2.901382	0.278068	1.856793
H	-2.559517	1.065290	-1.943076
H	-0.914935	0.561417	-1.534406
H	-0.965099	1.863468	1.945028
H	-0.050384	2.086231	0.464377
H	-3.745378	-1.467109	0.440486
H	-4.407164	-0.286705	-0.696067
H	-0.736737	-0.569614	1.536872
H	2.074801	-1.821773	0.007526
H	0.230964	-2.524103	2.102028
H	0.789462	-3.564425	0.805785
H	-0.636435	-2.568182	0.544668

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	1.409607
O1	C12	1.406182
O2	N7	1.232284
O3	N7	1.203101
N4	H24	1.004766
N4	C13	1.348301
N4	C11	1.446395
N5	H25	1.011710
N5	C14	1.438573
N5	C13	1.335510
N6	C13	1.326602
N6	N7	1.342644
C8	C9	1.545421
C8	C11	1.529607
C8	H15	1.092118
C8	C10	1.536762
C9	H16	1.089578
C9	C12	1.534363
C9	H17	1.093839
C10	H19	1.090819
C10	H18	1.099044
C11	H20	1.093359
C11	H21	1.086771
C12	H23	1.098759
C12	H22	1.091104
C14	H27	1.086324
C14	H26	1.093550
C14	H28	1.092686

Total SCF energy

	Value	Units
Total Energy	-719.82175390	Eh
Nuclear Repulsion	988.94789726	Eh
Electronic Energy	-1708.76965116	Eh
One Electron Energy	-2943.48646983	Eh
Two Electron Energy	1234.71681866	Eh
Potential Energy	-1436.77358747	Eh
Kinetic Energy	716.95183357	Eh
Virial Ratio	2.00400295
Dispersion correction	-0.012105679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.72109	15.99926	-2.72183
y	-2.95589	2.07847	-0.87742
z	6.72570	-5.07842	1.64728
μ [Debye]			8.38861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.8217539	Eh
Final Single Point Energy	-719.83385958
Nuclear Repulsion	988.94789726	Eh
Dispersion correction	-0.012105679	Eh

Report data

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