/GSH GSH-H_tt_332_OptFreq

Title:	/GSH GSH-H_tt_332_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302158
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_332_OptFreq
N	0.312055	3.131061	0.999681
H	0.747080	3.209299	0.094722
C	0.943184	3.854558	2.097565
H	1.400338	4.759955	1.708296
C	2.033512	2.969648	2.703419
O	3.200602	3.049183	2.396276
C	-0.392959	2.008317	1.236825
C	-0.759092	1.158402	0.011108
O	-0.712580	1.644130	2.363334
N	0.026265	-0.072549	0.055481
H	-0.515416	1.699823	-0.907107
C	-2.248449	0.832232	0.057311
H	-0.479009	-0.943899	0.000801
H	-2.479399	0.366561	1.014107
H	-2.811379	1.761238	-0.024654
O	1.615241	2.026546	3.544482
H	0.637694	1.945691	3.486682
H	0.192485	4.114986	2.843705
S	-2.664307	-0.287521	-1.309907
H	-3.827338	-0.714078	-0.807993
C	1.360795	-0.054534	-0.028871
O	1.985825	1.011667	-0.101450
C	2.117493	-1.364477	0.004845
H	1.476116	-2.205740	-0.259072
H	2.875960	-1.283064	-0.775343
C	2.787193	-1.665037	1.367781
H	3.654453	-2.305313	1.188978
H	2.102241	-2.239908	1.991707
C	3.198673	-0.463455	2.228406
H	2.319496	0.073708	2.578019
N	4.052519	0.533261	1.518489
H	5.008519	0.191175	1.424466
H	3.595341	0.766140	0.616391
C	4.001120	-0.934342	3.433305
O	5.181944	-0.740465	3.538189
O	3.240777	-1.593315	4.301503
H	3.793359	-1.891216	5.038583
H	4.062388	1.421189	2.052098

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	1.458465
N1	C7	1.346787
N1	H2	1.007134
C3	C5	1.529359
C3	H18	1.089998
C3	H4	1.086399
C5	O16	1.331082
C5	O6	1.209447
C7	C8	1.535836
C7	O9	1.226300
C8	C12	1.525354
C8	N10	1.460820
C8	H11	1.093450
N10	C21	1.337315
N10	H13	1.008733
C12	S19	1.815508
C12	H15	1.089340
C12	H14	1.088874
O16	H17	0.982587
S19	H20	1.336604
C21	C23	1.513169
C21	O22	1.238029
C23	C26	1.548040
C23	H25	1.091143
C23	H24	1.090294
C26	C29	1.534207
C26	H27	1.092732
C26	H28	1.090376
C29	C34	1.522313
C29	N31	1.492139
C29	H30	1.087992
N31	H33	1.037798
N31	H38	1.035979
N31	H32	1.019705
C34	O36	1.328960
C34	O35	1.201222
O36	H37	0.968183

Total SCF energy

	Value	Units
Total Energy	-1406.25301200	Eh
Nuclear Repulsion	1904.74634762	Eh
Electronic Energy	-3310.99935962	Eh
One Electron Energy	-5692.58605299	Eh
Two Electron Energy	2381.58669337	Eh
Potential Energy	-2806.91854172	Eh
Kinetic Energy	1400.66552972	Eh
Virial Ratio	2.00398916
Dispersion correction	-0.082454740	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55825	0.91141	0.35316
y	-3.39142	2.50619	-0.88524
z	-3.39828	2.94495	-0.45332
μ [Debye]			2.68261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.253012	Eh
Nuclear Repulsion	1904.74634762	Eh
Zero point vibrational energy	0.31184856	Eh
Dispersion correction	-0.082454740	Eh

Report data

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