S_13_P_1_13_O_P_1_13_O_opt_orca

Title:	S_13_P_1_13_O_P_1_13_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487325
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH6N2OS
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

11
S_13_P_1_13_O_P_1_13_O_opt_orca
N	-1.433502	0.143484	-0.811459
S	-0.886778	-0.860596	0.460145
N	0.560195	-0.095570	0.838474
C	1.553604	0.007355	-0.208632
O	-1.730682	-0.645965	1.651515
H	-1.864269	0.996146	-0.464815
H	-2.097307	-0.350470	-1.395282
H	0.396510	0.760306	1.358024
H	2.495642	0.326519	0.234591
H	1.285046	0.694953	-1.014732
H	1.721440	-0.976162	-0.647828

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	H7	1.012658
N1	H6	1.016245
N1	S2	1.709988
S2	O5	1.475670
S2	N3	1.679919
N3	H8	1.014519
N3	C4	1.447027
C4	H9	1.088921
C4	H10	1.093029
C4	H11	1.090123

Total SCF energy

	Value	Units
Total Energy	-623.65568454	Eh
Nuclear Repulsion	262.29235965	Eh
Electronic Energy	-885.94804419	Eh
One Electron Energy	-1377.95258405	Eh
Two Electron Energy	492.00453986	Eh
Potential Energy	-1245.13748823	Eh
Kinetic Energy	621.48180368	Eh
Virial Ratio	2.00349790

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.66574	-4.30785	0.35789
y	3.51103	-2.86880	0.64223
z	-4.01690	2.87759	-1.13932
μ [Debye]			3.44654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-623.65568454	Eh
Dispersion correction	-0.00474372	Eh
Final Single Point Energy	-623.63997727	Eh
Nuclear Repulsion	262.29235965	Eh

Report data

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