S_36_R_1_36_R_1_36_sp_orca

Title:	S_36_R_1_36_R_1_36_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487629
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4P2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

7
S_36_R_1_36_R_1_36_sp_orca
P	1.653777	0.440998	0.230916
S	0.163772	-0.716902	-0.166838
P	-1.834706	0.246314	-0.129161
H	1.531816	1.716352	0.814758
H	2.914459	-0.074573	-0.124656
H	-2.398557	-0.933388	0.415289
H	-1.697785	0.977049	1.075205

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
P1	S2	1.928485
P1	H4	1.407932
P1	H5	1.407680
S2	P3	2.218810
P3	H7	1.415351
P3	H6	1.416351

Total SCF energy

	Value	Units
Total Energy	-1081.63878422	Eh
Nuclear Repulsion	200.39229733	Eh
Electronic Energy	-1282.03108155	Eh
One Electron Energy	-1872.39911870	Eh
Two Electron Energy	590.36803715	Eh
Potential Energy	-2162.40566139	Eh
Kinetic Energy	1080.76687717	Eh
Virial Ratio	2.00080675
MP2 Energy	-1081.89073985	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.48523	0.88658	1.37181
y	0.98781	-0.08521	0.90260
z	1.95968	-1.24679	0.71289
μ [Debye]			4.55029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1081.63878422	Eh
Dispersion correction	-0.00730705	Eh
Final Single Point Energy	-1081.8980469	Eh
Nuclear Repulsion	200.39229733	Eh
MP2 Energy	-1081.89073985	Eh

Report data

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