S_27_R_1_27_R_1_27_opt_orca

Title:	S_27_R_1_27_R_1_27_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487508
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H6N2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

13
S_27_R_1_27_R_1_27_opt_orca
N	2.711067	0.026192	-0.214487
S	1.635208	-0.740233	0.645300
N	0.194965	-0.230626	0.223722
C	-0.935890	-0.880275	0.959631
C	-2.046639	-0.332928	0.477672
C	-1.669539	0.635916	-0.532305
C	-0.295571	0.672272	-0.661941
H	3.694280	-0.208404	-0.035977
H	2.548132	0.732938	-0.933452
H	-0.735871	-1.632320	1.711923
H	-3.054779	-0.569497	0.786658
H	-2.352881	1.248217	-1.107931
H	0.307518	1.278847	-1.318813

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	H9	1.021248
N1	H8	1.026455
N1	S2	1.576107
S2	N3	1.584843
N3	C7	1.356558
N3	C4	1.497478
C4	C5	1.328773
C4	H10	1.082369
C5	C6	1.449454
C5	H11	1.080640
C6	C7	1.380549
C6	H12	1.083150
C7	H13	1.078485

Total SCF energy

	Value	Units
Total Energy	-661.85728495	Eh
Nuclear Repulsion	359.82788554	Eh
Electronic Energy	-1021.68517049	Eh
One Electron Energy	-1595.01785344	Eh
Two Electron Energy	573.33268295	Eh
Potential Energy	-1321.25271057	Eh
Kinetic Energy	659.39542561	Eh
Virial Ratio	2.00373351

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32668	2.65052	1.32384
y	2.02651	-1.61387	0.41264
z	-1.98291	1.47044	-0.51246
μ [Debye]			3.75760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-661.85728495	Eh
Dispersion correction	-0.00688672	Eh
Final Single Point Energy	-661.84483568	Eh
Nuclear Repulsion	359.82788554	Eh

Report data

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