S_12_P_1_12_F_1_P_1_12_F_1_opt_orca

Title:	S_12_P_1_12_F_1_P_1_12_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487307
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4FN2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

8
S_12_P_1_12_F_1_P_1_12_F_1_opt_orca
N	-1.198800	-0.196490	0.486480
S	0.159807	0.638743	0.446362
F	-0.053844	1.645520	-0.777205
N	1.241920	-0.395361	-0.108085
H	-1.914757	0.152285	1.113616
H	-1.534218	-0.734989	-0.305861
H	2.209029	-0.170156	0.096519
H	1.090864	-0.939453	-0.951725

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	1.015032
S2	N4	1.596168
S2	F3	1.598863
N4	H7	1.013844
N4	H8	1.015176

Total SCF energy

	Value	Units
Total Energy	-608.75457679	Eh
Nuclear Repulsion	200.84575879	Eh
Electronic Energy	-809.60033557	Eh
One Electron Energy	-1227.77516927	Eh
Two Electron Energy	418.17483369	Eh
Potential Energy	-1215.50173858	Eh
Kinetic Energy	606.74716179	Eh
Virial Ratio	2.00330849

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24826	0.17748	-0.07078
y	-4.54467	3.52580	-1.01886
z	0.50264	-0.43704	0.06560
μ [Debye]			2.60133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-608.75457679	Eh
Dispersion correction	-0.00280866	Eh
Final Single Point Energy	-608.74247715	Eh
Nuclear Repulsion	200.84575879	Eh

Report data

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