S_19_P_1_19_O_P_1_19_O_sp_orca

Title:	S_19_P_1_19_O_P_1_19_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487398
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8N2OS
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
S_19_P_1_19_O_P_1_19_O_sp_orca
N	2.050485	0.675642	0.230287
S	0.680023	0.030120	-0.510410
N	-0.281357	0.407347	0.864124
C	-1.631286	-0.137520	0.826147
C	-2.553081	0.468082	-0.223763
O	0.679469	-1.442571	-0.557462
H	2.836244	0.694597	-0.407249
H	2.291236	0.181635	1.084304
H	-0.279301	1.413449	0.997769
H	-2.050391	0.006697	1.823706
H	-1.548098	-1.215189	0.688777
H	-2.650381	1.547725	-0.095614
H	-2.188614	0.284853	-1.235722
H	-3.552478	0.037865	-0.156162

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	1.012042
N1	S2	1.686267
N1	H8	1.015554
S2	N3	1.719272
S2	O6	1.473443
N3	H9	1.014942
N3	C4	1.456239
C4	H10	1.091591
C4	H11	1.089569
C4	C5	1.522751
C5	H14	1.090161
C5	H12	1.091567
C5	H13	1.091087

Total SCF energy

	Value	Units
Total Energy	-662.93166347	Eh
Nuclear Repulsion	338.35647989	Eh
Electronic Energy	-1001.28814336	Eh
One Electron Energy	-1582.05464408	Eh
Two Electron Energy	580.76650072	Eh
Potential Energy	-1324.74299180	Eh
Kinetic Energy	661.81132833	Eh
Virial Ratio	2.00169283
MP2 Energy	-663.57115176	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.69981	6.65731	-0.04250
y	2.75284	-1.63580	1.11704
z	2.54522	-2.18846	0.35675
μ [Debye]			2.98253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-662.93166347	Eh
Dispersion correction	-0.00773273	Eh
Final Single Point Energy	-663.57888449	Eh
Nuclear Repulsion	338.35647989	Eh
MP2 Energy	-663.57115176	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License