/GSH GSH-H_cc_222_OptFreq

Title:	/GSH GSH-H_cc_222_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303285
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_222_OptFreq
N	-0.730629	-2.327857	1.998155
H	-0.347403	-3.099603	2.521624
C	-0.865795	-1.068153	2.678040
H	-1.656326	-0.457408	2.244302
C	0.432421	-0.272566	2.698020
O	1.526386	-0.742240	2.514762
C	-0.675480	-2.516189	0.651624
C	-1.133397	-1.350684	-0.252381
O	-0.294912	-3.566058	0.173667
N	-0.252111	-0.184789	-0.152443
H	-2.100930	-1.013420	0.123513
C	-1.333698	-1.838145	-1.685035
H	-0.685122	0.700158	0.063596
H	-1.502997	-0.985234	-2.340030
H	-0.448799	-2.369542	-2.029573
O	0.204712	1.018877	2.949883
H	1.051079	1.486156	2.936542
H	-1.158844	-1.249103	3.714497
S	-2.713403	-3.001548	-1.814940
H	-3.652908	-2.089599	-2.091010
C	1.087441	-0.077841	-0.332181
O	1.654179	0.991597	-0.147264
C	1.882811	-1.295486	-0.763168
H	1.415566	-2.222864	-0.444229
H	1.890221	-1.311507	-1.856758
C	3.299820	-1.225946	-0.191268
H	3.675135	-2.243610	-0.053908
H	3.250185	-0.748357	0.790001
C	4.327313	-0.487572	-1.054529
H	4.580067	-1.066061	-1.943384
N	5.580127	-0.300936	-0.230431
H	5.546757	0.693721	0.068372
H	5.596606	-0.918302	0.580132
C	3.969352	0.941058	-1.473150
O	4.473504	1.888887	-0.924848
O	3.175812	0.971121	-2.526134
H	2.917379	1.888185	-2.699134
H	6.433959	-0.438358	-0.769149

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	1.437834
N1	C7	1.360756
N1	H2	1.008203
C3	C5	1.522735
C3	H18	1.092183
C3	H4	1.089072
C5	O16	1.335332
C5	O6	1.204548
C7	C8	1.544446
C7	O9	1.214702
C8	C12	1.526511
C8	N10	1.464911
C8	H11	1.091404
N10	C21	1.355781
N10	H13	1.008614
C12	S19	1.809411
C12	H14	1.088640
C12	H15	1.088180
O16	H17	0.966884
S19	H20	1.338109
C21	C23	1.516912
C21	O22	1.224371
C23	C26	1.529647
C23	H25	1.093732
C23	H24	1.086310
C26	C29	1.531717
C26	H27	1.093329
C26	H28	1.092449
C29	C34	1.531131
C29	N31	1.511130
C29	H30	1.090228
N31	H32	1.039105
N31	H33	1.019031
N31	H38	1.018887
C34	O36	1.318857
C34	O35	1.205481
O36	H37	0.968361

Total SCF energy

	Value	Units
Total Energy	-1406.21535058	Eh
Nuclear Repulsion	1884.95961919	Eh
Electronic Energy	-3291.17496977	Eh
One Electron Energy	-5655.38050371	Eh
Two Electron Energy	2364.20553394	Eh
Potential Energy	-2806.84919726	Eh
Kinetic Energy	1400.63384668	Eh
Virial Ratio	2.00398498
Dispersion correction	-0.082571927	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.68430	-2.12178	4.56252
y	-0.51207	1.81546	1.30339
z	-0.97562	0.89597	-0.07965
μ [Debye]			12.06263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21535058	Eh
Final Single Point Energy	-1406.30247775
Nuclear Repulsion	1884.95961919	Eh
Zero point vibrational energy	0.31058655	Eh
Dispersion correction	-0.082571927	Eh


Total enthalpy	-1405.96710052	Eh
Final Gibbs free energy	-1406.03325802	Eh

Report data

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