/GSH GSH-H_tc_187_OptFreq

Title:	/GSH GSH-H_tc_187_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302660
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_187_OptFreq
N	-3.020052	0.822145	1.393281
H	-3.428601	0.740411	2.312855
C	-3.817023	0.320625	0.301212
H	-4.860634	0.321026	0.615988
C	-3.453734	-1.094887	-0.120386
O	-2.483024	-1.707972	0.253010
C	-1.693952	1.049084	1.466878
C	-0.768668	1.179500	0.246463
O	-1.188287	1.188060	2.584770
N	-0.078577	-0.080358	0.072227
H	-0.008210	1.872761	0.608161
C	-1.306920	1.802830	-1.056597
H	-0.643312	-0.911379	-0.006032
H	-2.134998	2.480256	-0.843153
H	-0.513622	2.414908	-1.481188
O	-4.365895	-1.577890	-0.957907
H	-4.094240	-2.460860	-1.241545
H	-3.772366	0.955785	-0.581229
S	-1.872113	0.671841	-2.350405
H	-0.662209	0.292510	-2.771937
C	1.280876	-0.116665	-0.014677
O	1.965584	0.882714	-0.056236
C	1.913348	-1.502684	-0.074719
H	1.764784	-1.889499	-1.086576
H	2.984774	-1.345933	0.049466
C	1.406396	-2.564956	0.905524
H	1.916059	-3.499659	0.648667
H	0.333425	-2.744758	0.785738
C	1.690582	-2.273277	2.387423
H	2.719145	-1.957936	2.554896
N	1.414831	-3.529055	3.176317
H	0.409215	-3.437531	3.430194
H	1.583153	-4.378623	2.640951
C	0.671742	-1.278398	2.963786
O	-0.359626	-1.726434	3.422965
O	1.031077	-0.040376	2.850467
H	0.216572	0.565690	2.889527
H	1.954643	-3.569501	4.040061

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	1.441978
N1	C7	1.347390
N1	H2	1.009559
C3	C5	1.520986
C3	H4	1.090050
C3	H18	1.088175
C5	O16	1.329199
C5	O6	1.207301
C7	C8	1.537066
C7	O9	1.234785
C8	C12	1.541500
C8	N10	1.447006
C8	H11	1.090749
N10	C21	1.362712
N10	H13	1.007793
C12	S19	1.809010
C12	H14	1.090953
C12	H15	1.088227
O16	H17	0.966376
S19	H20	1.336207
C21	C23	1.524688
C21	O22	1.212151
C23	C26	1.531763
C23	H24	1.093413
C23	H25	1.089930
C26	C29	1.536835
C26	H27	1.095172
C26	H28	1.094506
C29	C34	1.536234
C29	N31	1.508433
C29	H30	1.088774
N31	H32	1.041198
N31	H38	1.019356
N31	H33	1.018192
C34	O36	1.294087
C34	O35	1.214620
O36	H37	1.016002

Total SCF energy

	Value	Units
Total Energy	-1406.21660175	Eh
Nuclear Repulsion	1968.32888329	Eh
Electronic Energy	-3374.54548504	Eh
One Electron Energy	-5821.19925332	Eh
Two Electron Energy	2446.65376828	Eh
Potential Energy	-2806.85727978	Eh
Kinetic Energy	1400.64067803	Eh
Virial Ratio	2.00398098
Dispersion correction	-0.084149979	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.50752	-5.37176	1.13576
y	-8.14262	3.67497	-4.46765
z	0.11705	1.53181	1.64886
μ [Debye]			12.44408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21660175	Eh
Final Single Point Energy	-1406.30721902
Nuclear Repulsion	1968.32888329	Eh
Zero point vibrational energy	0.31040014	Eh
Dispersion correction	-0.084149979	Eh


Total enthalpy	-1405.97342011	Eh
Final Gibbs free energy	-1406.03809867	Eh

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