C_28_R_1_28_R_1_28_opt_orca

Title:	C_28_R_1_28_R_1_28_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487028
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C5H4F2N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

13
C_28_R_1_28_R_1_28_opt_orca
F	3.292241	-0.439082	1.257210
N	2.655399	0.013054	0.218970
F	3.453292	0.472923	-0.696902
C	1.425340	0.004465	0.116829
N	0.189426	0.002512	0.013739
C	-0.688311	1.079221	0.448357
C	-1.921359	0.666306	0.158268
C	-1.866983	-0.684552	-0.469203
C	-0.602425	-1.088305	-0.558679
H	-0.274055	1.970038	0.896923
H	-2.825589	1.230069	0.350948
H	-2.726259	-1.252961	-0.802501
H	-0.110817	-1.973687	-0.933960

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
F1	N2	1.299206
N2	C4	1.234322
N2	F3	1.298820
C4	N5	1.240208
N5	C9	1.464436
N5	C6	1.455547
C6	H10	1.079988
C6	C7	1.332313
C7	H11	1.082860
C7	C8	1.490468
C8	C9	1.330462
C8	H12	1.082835
C9	H13	1.080007

Total SCF energy

	Value	Units
Total Energy	-500.00222529	Eh
Nuclear Repulsion	422.91891323	Eh
Electronic Energy	-922.92113852	Eh
One Electron Energy	-1495.44222007	Eh
Two Electron Energy	572.52108155	Eh
Potential Energy	-996.93658671	Eh
Kinetic Energy	496.93436142	Eh
Virial Ratio	2.00617358

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-13.53889	11.73002	-1.80887
y	-0.06439	0.06049	-0.00390
z	-1.11952	0.97024	-0.14928
μ [Debye]			4.61342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-500.00222529	Eh
Dispersion correction	-0.00628609	Eh
Final Single Point Energy	-499.98531384	Eh
Nuclear Repulsion	422.91891323	Eh

Report data

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