/GSH GSH-H_ct_283_OptFreq

Title:	/GSH GSH-H_ct_283_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302858
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_ct_283_OptFreq
N	-1.082040	-2.722576	2.309147
H	-1.820453	-3.102074	1.731999
C	-0.527273	-3.544264	3.353200
H	-0.181347	-2.928946	4.184464
C	0.653656	-4.356066	2.842134
O	1.111000	-4.284148	1.729514
C	-0.368245	-1.685668	1.830883
C	-0.866686	-1.098895	0.493288
O	0.609819	-1.227981	2.398701
N	0.007523	-0.019146	0.072252
H	-1.830556	-0.623334	0.692591
C	-1.085969	-2.174368	-0.593101
H	-0.370713	0.914627	0.128464
H	-0.938511	-1.716627	-1.569224
H	-0.392313	-3.004705	-0.472534
O	1.127866	-5.164197	3.793754
H	1.861997	-5.672825	3.424346
H	-1.287889	-4.223282	3.737491
S	-2.784237	-2.808284	-0.462469
H	-2.584075	-3.958953	-1.113760
C	1.349270	-0.025888	0.014214
O	1.951250	1.058435	-0.044123
C	2.124930	-1.322603	-0.113594
H	1.467483	-2.183117	-0.186649
H	2.631286	-1.231179	-1.078289
C	3.156939	-1.630892	0.997877
H	4.012691	-2.142130	0.547240
H	2.707495	-2.325483	1.701442
C	3.652287	-0.450752	1.827397
H	2.806149	0.005671	2.345018
N	4.263257	0.603659	0.964993
H	5.016657	0.220421	0.397233
H	3.452311	0.962039	0.364156
C	4.701721	-0.852223	2.851398
O	5.797745	-0.357765	2.880436
O	4.256660	-1.784575	3.688216
H	4.957990	-1.982724	4.325294
H	4.672072	1.345110	1.531682

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	1.439786
N1	C7	1.346632
N1	H2	1.011124
C3	C5	1.521448
C3	H4	1.090542
C3	H18	1.089625
C5	O16	1.335489
C5	O6	1.205097
C7	C8	1.543343
C7	O9	1.220043
C8	C12	1.544334
C8	N10	1.451679
C8	H11	1.093126
N10	C21	1.343019
N10	H13	1.009036
C12	S19	1.817424
C12	H15	1.088648
C12	H14	1.088158
O16	H17	0.966495
S19	H20	1.337267
C21	C23	1.516395
C21	O22	1.241587
C23	C26	1.547725
C23	H25	1.093339
C23	H24	1.085384
C26	C29	1.525190
C26	H27	1.093960
C26	H28	1.086030
C29	C34	1.520220
C29	N31	1.492919
C29	H30	1.091880
N31	H33	1.071016
N31	H38	1.018831
N31	H32	1.018251
C34	O36	1.329520
C34	O35	1.202747
O36	H37	0.967985

Total SCF energy

	Value	Units
Total Energy	-1406.24674453	Eh
Nuclear Repulsion	1890.45864363	Eh
Electronic Energy	-3296.70538816	Eh
One Electron Energy	-5665.39916289	Eh
Two Electron Energy	2368.69377474	Eh
Potential Energy	-2806.91634269	Eh
Kinetic Energy	1400.66959816	Eh
Virial Ratio	2.00398177
Dispersion correction	-0.082241175	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.58850	-1.21933	1.36918
y	0.23990	0.03061	0.27051
z	-4.89293	4.48919	-0.40374
μ [Debye]			3.69290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24674453	Eh
Final Single Point Energy	-1406.33418736
Nuclear Repulsion	1890.45864363	Eh
Zero point vibrational energy	0.3109919	Eh
Dispersion correction	-0.082241175	Eh


Total enthalpy	-1405.99948726	Eh
Final Gibbs free energy	-1406.06503428	Eh

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