S_13_R_1_13_R_1_13_sp_orca

Title:	S_13_R_1_13_R_1_13_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487329
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH6N2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

10
S_13_R_1_13_R_1_13_sp_orca
N	1.417986	0.475180	-0.295258
S	0.490583	-0.703576	0.123005
N	-0.978568	-0.202113	0.170413
C	-1.554384	1.131808	-0.104410
H	1.142885	1.441810	-0.512228
H	2.427460	0.273838	-0.364313
H	-1.634039	-0.953168	0.442998
H	-2.629393	1.056898	0.041330
H	-1.146165	1.863566	0.598630
H	-1.351490	1.418133	-1.140438

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	H5	1.028168
N1	S2	1.557076
N1	H6	1.031671
S2	N3	1.553099
N3	C4	1.478661
N3	H7	1.033455
C4	H9	1.093791
C4	H10	1.093847
C4	H8	1.087426

Total SCF energy

	Value	Units
Total Energy	-547.90960791	Eh
Nuclear Repulsion	184.38545545	Eh
Electronic Energy	-732.29506336	Eh
One Electron Energy	-1098.17653209	Eh
Two Electron Energy	365.88146873	Eh
Potential Energy	-1094.98698004	Eh
Kinetic Energy	547.07737212	Eh
Virial Ratio	2.00152124
MP2 Energy	-548.31337592	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00505	3.25561	0.25056
y	4.80728	-4.39797	0.40931
z	-0.88047	0.74445	-0.13603
μ [Debye]			1.26789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-547.90960791	Eh
Dispersion correction	-0.0047664	Eh
Final Single Point Energy	-548.31814233	Eh
Nuclear Repulsion	184.38545545	Eh
MP2 Energy	-548.31337592	Eh

Report data

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