Se_28_P_1_28_F_1_P_1_28_F_1_opt_orca

Title:	Se_28_P_1_28_F_1_P_1_28_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488003
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H4F3N2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Se_28_P_1_28_F_1_P_1_28_F_1_opt_orca
F	2.562542	-1.209082	-0.946655
N	2.544996	-0.466427	0.184910
F	3.800144	0.014888	0.281747
Se	1.493212	1.088731	-0.373941
F	1.741023	1.793041	1.151564
N	-0.037134	0.304965	-0.213808
C	-1.149351	0.666728	-1.019688
C	-2.215118	0.022305	-0.517005
C	-1.792122	-0.738553	0.628883
C	-0.471017	-0.555329	0.813851
H	-1.045595	1.316845	-1.874008
H	-3.214040	0.066723	-0.919068
H	-2.420752	-1.362030	1.244183
H	0.203212	-0.942804	1.559036

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	N2	1.353619
N2	F3	1.347753
N2	Se4	1.958847
Se4	N6	1.726815
Se4	F5	1.698419
N6	C7	1.420332
N6	C10	1.408703
C7	C8	1.343068
C7	H11	1.078555
C8	H12	1.077716
C8	C9	1.439059
C9	C10	1.346515
C9	H13	1.078190
C10	H14	1.077043

Total SCF energy

	Value	Units
Total Energy	-2962.66863074	Eh
Nuclear Repulsion	925.60493200	Eh
Electronic Energy	-3888.27356274	Eh
One Electron Energy	-5936.85893331	Eh
Two Electron Energy	2048.58537056	Eh
Potential Energy	-5920.10313039	Eh
Kinetic Energy	2957.43449965	Eh
Virial Ratio	2.00176982

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.90497	17.82571	-1.07926
y	-8.87867	9.11913	0.24045
z	2.46641	-2.99232	-0.52591
μ [Debye]			3.11224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2962.66863074	Eh
Dispersion correction	-0.00782259	Eh
Final Single Point Energy	-2962.64066931	Eh
Nuclear Repulsion	925.604932	Eh

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