/GSH GSH-H_tt_342_OptFreq

Title:	/GSH GSH-H_tt_342_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302150
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_tt_342_OptFreq
N	-0.224536	0.808255	2.625350
H	-0.096271	-0.152844	2.365276
C	0.220126	1.237593	3.918602
H	-0.156377	2.248845	4.086353
C	1.739425	1.239794	4.030806
O	2.463837	0.709387	3.221229
C	-0.505756	1.727475	1.656131
C	-0.791571	1.167400	0.255005
O	-0.581486	2.915646	1.874249
N	0.001487	-0.011591	-0.050751
H	-0.514191	1.972916	-0.424523
C	-2.281669	0.871461	0.077535
H	-0.469705	-0.904526	-0.057565
H	-2.846259	1.755137	0.369271
H	-2.483698	0.661144	-0.971072
O	2.259824	1.840698	5.096510
H	1.583511	2.257605	5.642925
H	-0.178599	0.590252	4.704949
S	-2.803187	-0.562726	1.074368
H	-3.594888	-1.122022	0.154892
C	1.335952	0.061380	-0.156962
O	1.914305	1.150447	-0.095083
C	2.073708	-1.251767	-0.339118
H	1.767909	-1.937125	0.457182
H	1.730427	-1.701281	-1.274712
C	3.597974	-1.137098	-0.375256
H	3.912296	-0.460217	-1.174065
H	4.000759	-2.121537	-0.612747
C	4.244735	-0.704299	0.948353
H	3.695959	-1.135002	1.787421
N	4.199043	0.780803	1.127671
H	3.360615	1.129327	0.586484
H	4.029412	1.011722	2.111341
C	5.669605	-1.241661	1.048844
O	5.922908	-2.404866	0.961754
O	6.578138	-0.268624	1.240397
H	7.455270	-0.673699	1.297412
H	5.059847	1.219319	0.808656

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	1.433372
N1	C7	1.365077
N1	H2	1.003893
C3	C5	1.523438
C3	H18	1.093789
C3	H4	1.092028
C5	O16	1.329521
C5	O6	1.208933
C7	C8	1.535750
C7	O9	1.210397
C8	C12	1.529532
C8	N10	1.453426
C8	H11	1.089750
N10	C21	1.340672
N10	H13	1.009654
C12	S19	1.822786
C12	H14	1.088465
C12	H15	1.088405
O16	H17	0.964251
S19	H20	1.336053
C21	C23	1.517175
C21	O22	1.234661
C23	C26	1.529000
C23	H24	1.094222
C23	H25	1.093271
C26	C29	1.535433
C26	H27	1.093189
C26	H28	1.089843
C29	C34	1.526142
C29	N31	1.496586
C29	H30	1.091190
N31	H32	1.057031
N31	H33	1.024551
N31	H38	1.017374
C34	O36	1.344963
C34	O35	1.193647
O36	H37	0.967831

Total SCF energy

	Value	Units
Total Energy	-1406.25242286	Eh
Nuclear Repulsion	1849.62377481	Eh
Electronic Energy	-3255.87619767	Eh
One Electron Energy	-5583.24439100	Eh
Two Electron Energy	2327.36819333	Eh
Potential Energy	-2806.91791063	Eh
Kinetic Energy	1400.66548778	Eh
Virial Ratio	2.00398877
Dispersion correction	-0.079821172	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01234	2.16125	1.14891
y	-2.58360	1.91538	-0.66822
z	-5.18551	5.07289	-0.11263
μ [Debye]			3.39042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25242286	Eh
Final Single Point Energy	-1406.33786604
Nuclear Repulsion	1849.62377481	Eh
Zero point vibrational energy	0.30993234	Eh
Dispersion correction	-0.079821172	Eh


Total enthalpy	-1406.0031814	Eh
Final Gibbs free energy	-1406.06927262	Eh

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