/GSH GSH-H_cc_193_OptFreq

Title:	/GSH GSH-H_cc_193_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303314
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_cc_193_OptFreq
N	-0.662737	-1.017966	-2.257448
H	-0.678303	-1.534267	-3.123495
C	-0.771521	0.411494	-2.340311
H	-1.361528	0.684941	-3.218883
C	0.550375	1.152290	-2.453506
O	1.648096	0.646986	-2.521222
C	-0.745470	-1.838240	-1.163984
C	-0.742731	-1.238364	0.250342
O	-0.816001	-3.039992	-1.290064
N	0.218876	-0.164181	0.438361
H	-0.494026	-2.084699	0.894045
C	-2.164045	-0.785846	0.615562
H	-0.100864	0.641290	0.963237
H	-2.814910	-1.657989	0.585492
H	-2.556555	-0.070218	-0.107989
O	0.335222	2.464174	-2.481533
H	1.173382	2.932753	-2.585748
H	-1.299820	0.835369	-1.489512
S	-2.289295	0.053163	2.209700
H	-1.918565	-0.984899	2.970115
C	1.554504	-0.280962	0.330209
O	2.284362	0.670760	0.640187
C	2.110575	-1.589590	-0.192924
H	1.658413	-2.407733	0.371864
H	1.777477	-1.728889	-1.222833
C	3.631423	-1.701744	-0.093929
H	3.904686	-2.752744	-0.181921
H	3.972845	-1.356693	0.883667
C	4.421963	-0.970341	-1.174897
H	5.487536	-1.090718	-0.967905
N	4.138904	0.506996	-1.174115
H	3.513801	0.754921	-1.949328
H	3.578666	0.728437	-0.298249
C	4.193683	-1.555016	-2.568099
O	3.826655	-2.673395	-2.767070
O	4.504597	-0.662986	-3.524052
H	4.378148	-1.081807	-4.386903
H	4.985646	1.062807	-1.243837

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	1.435986
N1	C7	1.369437
N1	H2	1.008388
C3	C5	1.519540
C3	H4	1.093055
C3	H18	1.087487
C5	O16	1.329705
C5	O6	1.210334
C7	C8	1.536287
C7	O9	1.210404
C8	C12	1.535673
C8	N10	1.453929
C8	H11	1.092012
N10	C21	1.345079
N10	H13	1.013169
C12	S19	1.805796
C12	H15	1.090740
C12	H14	1.088652
O16	H17	0.965888
S19	H20	1.339121
C21	C23	1.515055
C21	O22	1.238771
C23	C26	1.528188
C23	H24	1.092151
C23	H25	1.091362
C26	C29	1.525908
C26	H28	1.091477
C26	H27	1.089503
C29	C34	1.528060
C29	N31	1.504210
C29	H30	1.092146
N31	H33	1.063035
N31	H32	1.026244
N31	H38	1.015263
C34	O36	1.343961
C34	O35	1.193763
O36	H37	0.967426

Total SCF energy

	Value	Units
Total Energy	-1406.24200373	Eh
Nuclear Repulsion	1929.92182195	Eh
Electronic Energy	-3336.16382568	Eh
One Electron Energy	-5743.45512121	Eh
Two Electron Energy	2407.29129553	Eh
Potential Energy	-2807.73727099	Eh
Kinetic Energy	1401.49526726	Eh
Virial Ratio	2.00338691
Dispersion correction	-0.083605412	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.60875	-1.32492	2.28383
y	0.17331	1.71096	1.88428
z	2.02116	-2.87466	-0.85350
μ [Debye]			7.83223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24200373	Eh
Final Single Point Energy	-1406.32726652
Nuclear Repulsion	1929.92182195	Eh
Zero point vibrational energy	0.31032471	Eh
Dispersion correction	-0.083605412	Eh


Total enthalpy	-1405.9933575	Eh
Final Gibbs free energy	-1406.06325803	Eh

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