Se_28_P_1_28_F_1_P_1_28_F_1_sp_orca

Title:	Se_28_P_1_28_F_1_P_1_28_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488004
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H4F3N2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
Se_28_P_1_28_F_1_P_1_28_F_1_sp_orca
F	1.484663	-1.611263	-0.845731
N	1.467117	-0.868609	0.285833
F	2.722266	-0.387294	0.382670
Se	0.415334	0.686550	-0.273018
F	0.663144	1.390860	1.252487
N	-1.115013	-0.097216	-0.112884
C	-2.227230	0.264546	-0.918765
C	-3.292996	-0.379876	-0.416082
C	-2.870001	-1.140734	0.729806
C	-1.548896	-0.957511	0.914774
H	-2.123473	0.914664	-1.773084
H	-4.291919	-0.335459	-0.818144
H	-3.498631	-1.764212	1.345107
H	-0.874666	-1.344986	1.659959

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	1.353617
N2	F3	1.347754
N2	Se4	1.958847
Se4	N6	1.726816
Se4	F5	1.698419
N6	C7	1.420332
N6	C10	1.408703
C7	C8	1.343066
C7	H11	1.078555
C8	H12	1.077717
C8	C9	1.439058
C9	C10	1.346515
C9	H13	1.078191
C10	H14	1.077044

Total SCF energy

	Value	Units
Total Energy	-2962.94738011	Eh
Nuclear Repulsion	925.62449054	Eh
Electronic Energy	-3888.57187064	Eh
One Electron Energy	-5937.60033703	Eh
Two Electron Energy	2049.02846638	Eh
Potential Energy	-5923.00967456	Eh
Kinetic Energy	2960.06229446	Eh
Virial Ratio	2.00097467
MP2 Energy	-2964.16219603	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.90497	17.67472	-1.23025
y	-8.87867	9.16182	0.28315
z	2.46641	-3.05033	-0.58392
μ [Debye]			3.53544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2962.94738011	Eh
Dispersion correction	-0.0113376	Eh
Final Single Point Energy	-2964.17353364	Eh
Nuclear Repulsion	925.62449054	Eh
MP2 Energy	-2964.16219603	Eh

Report data

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