S_36_P_1_36_O_P_1_36_O_opt_orca

Title:	S_36_P_1_36_O_P_1_36_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487625
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4OP2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

8
S_36_P_1_36_O_P_1_36_O_opt_orca
P	-1.671294	0.528694	-0.009196
S	-0.043787	-0.117809	1.354779
P	1.709437	-0.370991	0.014249
O	-0.436531	-1.488254	1.797479
H	-0.954693	1.611346	-0.573896
H	-1.349200	-0.359688	-1.060871
H	1.006095	-0.790930	-1.138503
H	1.739972	0.987532	-0.384141

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	2.219724
P1	H5	1.415817
P1	H6	1.413856
S2	P3	2.221467
S2	O4	1.492766
P3	H8	1.416062
P3	H7	1.414170

Total SCF energy

	Value	Units
Total Energy	-1157.03706083	Eh
Nuclear Repulsion	286.54584127	Eh
Electronic Energy	-1443.58290210	Eh
One Electron Energy	-2169.68822379	Eh
Two Electron Energy	726.10532169	Eh
Potential Energy	-2312.16584572	Eh
Kinetic Energy	1155.12878489	Eh
Virial Ratio	2.00165200

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49127	-0.14841	0.34286
y	1.56275	-0.37095	1.19180
z	-4.16300	2.86509	-1.29791
μ [Debye]			4.56288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1157.03706083	Eh
Dispersion correction	-0.00439164	Eh
Final Single Point Energy	-1157.0341542	Eh
Nuclear Repulsion	286.54584127	Eh

Report data

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