S_13_R_1_13_R_1_13_opt_orca

Title:	S_13_R_1_13_R_1_13_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487328
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH6N2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

10
S_13_R_1_13_R_1_13_opt_orca
N	1.799498	-0.105047	-0.348341
S	0.872095	-1.283804	0.069922
N	-0.597055	-0.782340	0.117331
C	-1.172872	0.551580	-0.157493
H	1.524397	0.861582	-0.565310
H	2.808973	-0.306389	-0.417396
H	-1.252527	-1.533396	0.389915
H	-2.247881	0.476671	-0.011753
H	-0.764652	1.283338	0.545547
H	-0.969977	0.837905	-1.193521

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	1.028167
N1	S2	1.557077
N1	H6	1.031672
S2	N3	1.553099
N3	C4	1.478660
N3	H7	1.033456
C4	H9	1.093791
C4	H10	1.093848
C4	H8	1.087426

Total SCF energy

	Value	Units
Total Energy	-547.80746054	Eh
Nuclear Repulsion	183.73663455	Eh
Electronic Energy	-731.54409509	Eh
One Electron Energy	-1096.35186320	Eh
Two Electron Energy	364.80776811	Eh
Potential Energy	-1093.99213837	Eh
Kinetic Energy	546.18467783	Eh
Virial Ratio	2.00297112

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00505	3.22752	0.22247
y	4.80728	-4.34742	0.45986
z	-0.88047	0.73500	-0.14547
μ [Debye]			1.35008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-547.80746054	Eh
Dispersion correction	-0.00391596	Eh
Final Single Point Energy	-547.79606249	Eh
Nuclear Repulsion	183.73663455	Eh

Report data

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