S_36_P_1_36_F_P_1_36_F_sp_orca

Title:	S_36_P_1_36_F_P_1_36_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487623
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4F2P2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

9
S_36_P_1_36_F_P_1_36_F_sp_orca
P	1.836277	-0.350336	-0.258141
S	-0.072654	0.639653	0.024555
F	-0.338162	0.547173	-1.687344
F	0.221146	0.501417	1.727065
P	-1.710524	-0.769468	0.213155
H	1.656752	-1.318198	0.752399
H	1.423273	-1.206051	-1.300773
H	-1.295651	-1.622818	-0.830782
H	-1.131846	-1.555159	1.231699

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	S2	2.168874
P1	H6	1.410736
P1	H7	1.410639
S2	F4	1.733196
S2	P5	2.168827
S2	F3	1.734833
P5	H9	1.410536
P5	H8	1.410720

Total SCF energy

	Value	Units
Total Energy	-1281.77034865	Eh
Nuclear Repulsion	413.36046120	Eh
Electronic Energy	-1695.13080985	Eh
One Electron Energy	-2599.26161381	Eh
Two Electron Energy	904.13080396	Eh
Potential Energy	-2562.38109681	Eh
Kinetic Energy	1280.61074816	Eh
Virial Ratio	2.00090551
MP2 Energy	-1282.32258332	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61035	-0.47704	0.13331
y	-5.33923	4.15801	-1.18121
z	-0.13566	0.10626	-0.02940
μ [Debye]			3.02239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1281.77034865	Eh
Dispersion correction	-0.00958876	Eh
Final Single Point Energy	-1282.33217208	Eh
Nuclear Repulsion	413.3604612	Eh
MP2 Energy	-1282.32258332	Eh

Report data

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