S_36_P_1_36_F_P_1_36_F_opt_orca

Title:	S_36_P_1_36_F_P_1_36_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487622
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4F2P2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

9
S_36_P_1_36_F_P_1_36_F_opt_orca
P	1.770876	0.220063	-0.243889
S	-0.138055	1.210052	0.038807
F	-0.403563	1.117572	-1.673092
F	0.155745	1.071816	1.741317
P	-1.775925	-0.199070	0.227407
H	1.591351	-0.747800	0.766651
H	1.357872	-0.635652	-1.286521
H	-1.361053	-1.052420	-0.816530
H	-1.197247	-0.984760	1.245950

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	1.410737
P1	H7	1.410639
S2	F4	1.733196
S2	P5	2.168828
S2	F3	1.734833
P5	H9	1.410534
P5	H8	1.410719

Total SCF energy

	Value	Units
Total Energy	-1281.29973238	Eh
Nuclear Repulsion	413.35483559	Eh
Electronic Energy	-1694.65456797	Eh
One Electron Energy	-2598.81184914	Eh
Two Electron Energy	904.15728117	Eh
Potential Energy	-2559.97079385	Eh
Kinetic Energy	1278.67106147	Eh
Virial Ratio	2.00205578

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61035	-0.46277	0.14757
y	-5.33923	4.03693	-1.30229
z	-0.13566	0.10462	-0.03104
μ [Debye]			3.33228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1281.29973238	Eh
Dispersion correction	-0.00495243	Eh
Final Single Point Energy	-1281.28935361	Eh
Nuclear Repulsion	413.35483559	Eh

Report data

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