S_12_P_1_12_F_P_1_12_F_opt_orca

Title:	S_12_P_1_12_F_P_1_12_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487310
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4F2N2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

9
S_12_P_1_12_F_P_1_12_F_opt_orca
N	1.253267	-0.567080	-0.051319
S	0.101817	0.641530	-0.146964
F	-0.139051	0.173171	-1.776204
F	0.305535	0.853591	1.537816
N	-1.359228	-0.095629	0.201260
H	1.903772	-0.417824	0.704141
H	1.691335	-0.750328	-0.940363
H	-1.767757	0.247381	1.056860
H	-1.989689	-0.084913	-0.585327

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	S2	1.672042
N1	H6	1.008045
N1	H7	1.007910
S2	F4	1.710250
S2	F3	1.712250
S2	N5	1.673116
N5	H9	1.008125
N5	H8	1.008267

Total SCF energy

	Value	Units
Total Energy	-708.68289601	Eh
Nuclear Repulsion	289.09661224	Eh
Electronic Energy	-997.77950825	Eh
One Electron Energy	-1555.22283735	Eh
Two Electron Energy	557.44332911	Eh
Potential Energy	-1414.81301173	Eh
Kinetic Energy	706.13011573	Eh
Virial Ratio	2.00361517

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39817	0.41751	0.01934
y	-2.46585	2.59432	0.12847
z	0.57394	-0.59285	-0.01891
μ [Debye]			0.33371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-708.68289601	Eh
Dispersion correction	-0.00342685	Eh
Final Single Point Energy	-708.65714408	Eh
Nuclear Repulsion	289.09661224	Eh

Report data

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