/GSH GSH-H_tc_122_OptFreq

Title:	/GSH GSH-H_tc_122_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302722
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_122_OptFreq
N	-0.983111	2.713058	-1.741422
H	-1.493717	2.876912	-2.597043
C	0.381641	3.205267	-1.678550
H	1.077332	2.447323	-1.329374
C	0.590434	4.433289	-0.791372
O	1.679952	4.740853	-0.401216
C	-1.551804	1.699882	-1.013834
C	-0.888852	1.146405	0.272001
O	-2.608594	1.211937	-1.348295
N	0.042368	0.057156	-0.048914
H	-1.733768	0.645133	0.745085
C	-0.363441	2.168293	1.280689
H	-0.391455	-0.839883	-0.190467
H	0.465088	2.757753	0.909143
H	-1.174977	2.848843	1.534894
O	-0.505848	5.133415	-0.469918
H	-1.284043	4.708440	-0.852761
H	0.696553	3.485043	-2.685205
S	0.279092	1.418664	2.796099
H	-0.878486	1.017368	3.332575
C	1.372988	0.078727	0.034330
O	2.015578	1.135547	0.153699
C	2.092909	-1.251360	0.020671
H	1.400242	-2.067050	-0.188415
H	2.825165	-1.235021	-0.787730
C	2.784884	-1.549953	1.364144
H	3.096173	-2.594137	1.347351
H	2.071871	-1.443654	2.186105
C	4.046003	-0.750777	1.703679
H	4.496780	-1.182093	2.601258
N	3.753942	0.687083	2.005670
H	3.155846	1.062046	1.205227
H	3.202434	0.780911	2.857947
C	5.112008	-0.848907	0.612814
O	5.238122	-1.802409	-0.093696
O	5.897523	0.239745	0.594618
H	6.585722	0.123274	-0.076207
H	4.613149	1.228010	2.091963

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.452161
N1	C7	1.370884
N1	H2	1.009779
C3	C5	1.529287
C3	H18	1.091237
C3	H4	1.086457
C5	O16	1.339904
C5	O6	1.197442
C7	C8	1.548940
C7	O9	1.211099
C8	C12	1.528975
C8	N10	1.468544
C8	H11	1.090397
N10	C21	1.333396
N10	H13	1.006439
C12	S19	1.808662
C12	H15	1.089201
C12	H14	1.082576
O16	H17	0.965795
S19	H20	1.337472
C21	C23	1.512483
C21	O22	1.242594
C23	C26	1.540424
C23	H25	1.090861
C23	H24	1.090346
C26	C29	1.531139
C26	H28	1.093301
C26	H27	1.089726
C29	C34	1.528392
C29	N31	1.497978
C29	H30	1.093106
N31	H32	1.067251
N31	H33	1.019481
N31	H38	1.018963
C34	O36	1.342583
C34	O35	1.193410
O36	H37	0.968086

Total SCF energy

	Value	Units
Total Energy	-1406.21733117	Eh
Nuclear Repulsion	1879.14837103	Eh
Electronic Energy	-3285.36570219	Eh
One Electron Energy	-5641.16387141	Eh
Two Electron Energy	2355.79816921	Eh
Potential Energy	-2806.85678758	Eh
Kinetic Energy	1400.63945641	Eh
Virial Ratio	2.00398238
Dispersion correction	-0.082288926	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.83039	0.05280	1.88319
y	-7.01390	4.72070	-2.29320
z	3.90342	-2.53360	1.36981
μ [Debye]			8.30727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21733117	Eh
Final Single Point Energy	-1406.30471299
Nuclear Repulsion	1879.14837103	Eh
Zero point vibrational energy	0.31089594	Eh
Dispersion correction	-0.082288926	Eh


Total enthalpy	-1405.96978312	Eh
Final Gibbs free energy	-1406.0357216	Eh

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