S_19_R_1_19_R_1_19_opt_orca

Title:	S_19_R_1_19_R_1_19_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487400
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8N2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

13
S_19_R_1_19_R_1_19_opt_orca
N	2.823445	-0.522796	-0.329601
S	1.469105	-0.064536	-0.958876
N	0.270229	-0.431121	-0.052678
C	-1.157727	-0.077855	-0.442367
C	-1.764094	0.831719	0.608528
H	2.967449	-1.021213	0.557185
H	3.677948	-0.309619	-0.864069
H	0.376315	-0.901663	0.858192
H	-1.658168	-1.049170	-0.497352
H	-1.137593	0.367541	-1.438895
H	-1.804254	0.374491	1.596668
H	-1.265465	1.797332	0.662904
H	-2.797191	1.006890	0.300262

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	H6	1.027398
N1	H7	1.030182
N1	S2	1.562122
S2	N3	1.546895
N3	H8	1.030703
N3	C4	1.521747
C4	H10	1.091719
C4	C5	1.516373
C4	H9	1.094037
C5	H12	1.088116
C5	H13	1.092246
C5	H11	1.089537

Total SCF energy

	Value	Units
Total Energy	-587.05465111	Eh
Nuclear Repulsion	245.82873848	Eh
Electronic Energy	-832.88338959	Eh
One Electron Energy	-1270.59419875	Eh
Two Electron Energy	437.71080916	Eh
Potential Energy	-1172.13927153	Eh
Kinetic Energy	585.08462042	Eh
Virial Ratio	2.00336709

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-5.92656	7.67902	1.75246
y	0.74118	-1.53138	-0.79020
z	3.80216	-3.48793	0.31423
μ [Debye]			4.95114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-587.05465111	Eh
Dispersion correction	-0.0053582	Eh
Final Single Point Energy	-587.03969217	Eh
Nuclear Repulsion	245.82873848	Eh

Report data

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