S_12_P_1_12_O_P_1_12_O_opt_orca

Title:	S_12_P_1_12_O_P_1_12_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487313
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4N2OS
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

8
S_12_P_1_12_O_P_1_12_O_opt_orca
N	-1.297632	-0.422749	-0.141945
S	-0.035515	0.446670	-0.858091
N	1.365610	0.107109	0.025672
O	-0.338060	1.844832	-0.510150
H	-1.235067	-1.426575	-0.240960
H	-1.518353	-0.137229	0.805228
H	1.344845	0.424665	0.987863
H	1.714272	-0.836624	-0.067517

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	S2	1.691654
N1	H6	1.013596
N1	H5	1.010636
S2	N3	1.691003
S2	O4	1.472227
N3	H7	1.013452
N3	H8	1.010387

Total SCF energy

	Value	Units
Total Energy	-584.42465125	Eh
Nuclear Repulsion	190.62197952	Eh
Electronic Energy	-775.04663077	Eh
One Electron Energy	-1182.90977091	Eh
Two Electron Energy	407.86314015	Eh
Potential Energy	-1167.02541170	Eh
Kinetic Energy	582.60076046	Eh
Virial Ratio	2.00313060

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53067	-0.19923	0.33144
y	-3.59270	1.70452	-1.88818
z	3.08542	-2.21952	0.86590
μ [Debye]			5.34676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-584.42465125	Eh
Dispersion correction	-0.00301857	Eh
Final Single Point Energy	-584.41386578	Eh
Nuclear Repulsion	190.62197952	Eh

Report data

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