S_12_P_1_12_F_1_P_1_12_F_1_sp_orca

Title:	S_12_P_1_12_F_1_P_1_12_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487308
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4FN2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

8
S_12_P_1_12_F_1_P_1_12_F_1_sp_orca
N	-1.253607	-0.698820	0.428735
S	0.105000	0.136413	0.388616
F	-0.108652	1.143190	-0.834951
N	1.187113	-0.897691	-0.165831
H	-1.969564	-0.350045	1.055870
H	-1.589025	-1.237319	-0.363607
H	2.154221	-0.672486	0.038774
H	1.036056	-1.441783	-1.009471

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	S2	1.595317
N1	H5	1.013675
N1	H6	1.015033
S2	N4	1.596168
S2	F3	1.598863
N4	H7	1.013843
N4	H8	1.015176

Total SCF energy

	Value	Units
Total Energy	-608.91791622	Eh
Nuclear Repulsion	200.85101707	Eh
Electronic Energy	-809.76893328	Eh
One Electron Energy	-1228.28753483	Eh
Two Electron Energy	418.51860155	Eh
Potential Energy	-1216.90175132	Eh
Kinetic Energy	607.98383510	Eh
Virial Ratio	2.00153636
MP2 Energy	-609.36943946	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24826	0.19450	-0.05376
y	-4.54467	3.44677	-1.09790
z	0.50264	-0.34005	0.16259
μ [Debye]			2.82438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-608.91791622	Eh
Dispersion correction	-0.00362849	Eh
Final Single Point Energy	-609.37306795	Eh
Nuclear Repulsion	200.85101707	Eh
MP2 Energy	-609.36943946	Eh

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