S_12_R_1_12_R_1_12_opt_orca

Title:	S_12_R_1_12_R_1_12_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487316
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4N2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

7
S_12_R_1_12_R_1_12_opt_orca
N	1.264540	0.019731	-0.336175
S	-0.025791	-0.637907	-0.883953
N	-1.266191	-0.058226	-0.160881
H	1.351309	0.741647	0.398141
H	2.159894	-0.294283	-0.752581
H	-2.189165	-0.431474	-0.447962
H	-1.294598	0.660512	0.581010

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	S2	1.548387
N1	H4	1.033398
N1	H5	1.036174
S2	N3	1.548372
N3	H7	1.033341
N3	H6	1.036152

Total SCF energy

	Value	Units
Total Energy	-508.54785493	Eh
Nuclear Repulsion	121.97629418	Eh
Electronic Energy	-630.52414911	Eh
One Electron Energy	-923.33897629	Eh
Two Electron Energy	292.81482718	Eh
Potential Energy	-1015.79865721	Eh
Kinetic Energy	507.25080228	Eh
Virial Ratio	2.00255702

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.07439	-0.04861	0.02578
y	1.83601	-1.19856	0.63745
z	1.88481	-1.23113	0.65368
μ [Debye]			2.32168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-508.54785493	Eh
Dispersion correction	-0.00220739	Eh
Final Single Point Energy	-508.54005513	Eh
Nuclear Repulsion	121.97629418	Eh

Report data

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