S_19_P_1_19_O_P_1_19_O_opt_orca

Title:	S_19_P_1_19_O_P_1_19_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487397
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8N2OS
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
S_19_P_1_19_O_P_1_19_O_opt_orca
N	2.636030	0.464725	0.106063
S	1.265568	-0.180796	-0.634634
N	0.304188	0.196431	0.739900
C	-1.045741	-0.348436	0.701923
C	-1.967536	0.257165	-0.347987
O	1.265014	-1.653487	-0.681686
H	3.421789	0.483681	-0.531472
H	2.876782	-0.029282	0.960080
H	0.306244	1.202532	0.873545
H	-1.464846	-0.204220	1.699483
H	-0.962553	-1.426105	0.564553
H	-2.064836	1.336808	-0.219837
H	-1.603069	0.073937	-1.359946
H	-2.966933	-0.173052	-0.280386

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	1.012041
N1	S2	1.686267
N1	H8	1.015554
S2	N3	1.719272
S2	O6	1.473443
N3	H9	1.014941
N3	C4	1.456239
C4	H10	1.091592
C4	H11	1.089569
C4	C5	1.522751
C5	H14	1.090161
C5	H12	1.091567
C5	H13	1.091086

Total SCF energy

	Value	Units
Total Energy	-662.89172642	Eh
Nuclear Repulsion	338.32281441	Eh
Electronic Energy	-1001.21454084	Eh
One Electron Energy	-1581.87497898	Eh
Two Electron Energy	580.66043814	Eh
Potential Energy	-1323.26422892	Eh
Kinetic Energy	660.37250249	Eh
Virial Ratio	2.00381485

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.69981	6.72507	0.02526
y	2.75284	-1.72393	1.02890
z	2.54522	-2.26281	0.28241
μ [Debye]			2.71275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-662.89172642	Eh
Dispersion correction	-0.00658132	Eh
Final Single Point Energy	-662.87249403	Eh
Nuclear Repulsion	338.32281441	Eh

Report data

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