S_36_R_1_36_R_1_36_opt_orca

Title:	S_36_R_1_36_R_1_36_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487628
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4P2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

7
S_36_R_1_36_R_1_36_opt_orca
P	1.606238	0.204449	-0.300215
S	0.116233	-0.953452	-0.697968
P	-1.882246	0.009764	-0.660292
H	1.484277	1.479802	0.283628
H	2.866919	-0.311123	-0.655786
H	-2.446097	-1.169938	-0.115841
H	-1.745324	0.740499	0.544075

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	1.928486
P1	H4	1.407932
P1	H5	1.407680
S2	P3	2.218811
P3	H7	1.415352
P3	H6	1.416352

Total SCF energy

	Value	Units
Total Energy	-1081.17975630	Eh
Nuclear Repulsion	200.41345755	Eh
Electronic Energy	-1281.59321385	Eh
One Electron Energy	-1871.46662840	Eh
Two Electron Energy	589.87341455	Eh
Potential Energy	-2161.04307500	Eh
Kinetic Energy	1079.86331870	Eh
Virial Ratio	2.00121908

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.48523	0.73076	1.21600
y	0.98781	-0.02283	0.96498
z	1.95968	-1.14839	0.81129
μ [Debye]			4.45215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1081.1797563	Eh
Dispersion correction	-0.00321007	Eh
Final Single Point Energy	-1081.17719453	Eh
Nuclear Repulsion	200.41345755	Eh

Report data

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