S_27_P_1_27_O_P_1_27_O_opt_orca

Title:	S_27_P_1_27_O_P_1_27_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487505
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H6N2OS
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
S_27_P_1_27_O_P_1_27_O_opt_orca
N	-2.339849	0.744532	0.046463
S	-1.636150	-0.491075	-0.846885
N	-0.057221	-0.179209	-0.216267
C	0.600486	1.026363	-0.265023
C	1.904728	0.797357	0.062225
C	2.050025	-0.597226	0.291818
C	0.830852	-1.178061	0.097124
O	-1.970453	-1.827616	-0.339499
H	-2.321802	0.589494	1.049892
H	-3.277342	0.945802	-0.277016
H	0.078264	1.938172	-0.497582
H	2.671949	1.550097	0.143616
H	2.950558	-1.114144	0.580380
H	0.515953	-2.204485	0.170854

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	H9	1.015496
N1	H10	1.011949
N1	S2	1.679282
S2	O8	1.468176
S2	N3	1.728571
N3	C7	1.372805
N3	C4	1.374176
C4	C5	1.364032
C4	H11	1.076195
C5	H12	1.077901
C5	C6	1.420805
C6	H13	1.077698
C6	C7	1.364426
C7	H14	1.076171

Total SCF energy

	Value	Units
Total Energy	-737.71145342	Eh
Nuclear Repulsion	459.16004554	Eh
Electronic Energy	-1196.87149896	Eh
One Electron Energy	-1922.46532499	Eh
Two Electron Energy	725.59382603	Eh
Potential Energy	-1472.33920476	Eh
Kinetic Energy	734.62775134	Eh
Virial Ratio	2.00419764

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.84236	-3.49178	-0.64942
y	3.09243	-2.16947	0.92295
z	2.47982	-2.37114	0.10868
μ [Debye]			2.88178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-737.71145342	Eh
Dispersion correction	-0.00791365	Eh
Final Single Point Energy	-737.69530746	Eh
Nuclear Repulsion	459.16004554	Eh

Report data

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