/GSH GSH-H_tc_203_OptFreq

Title:	/GSH GSH-H_tc_203_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302645
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_tc_203_OptFreq
N	-1.104624	2.155210	-1.859831
H	-1.751022	2.650590	-2.453547
C	0.161101	1.769641	-2.410902
H	0.410190	2.451879	-3.229008
C	0.207852	0.376782	-3.006207
O	1.240546	-0.252167	-3.177510
C	-1.638239	1.873555	-0.632992
C	-0.869355	1.084004	0.441744
O	-2.739397	2.281341	-0.335367
N	0.026134	0.011941	-0.007366
H	-1.674641	0.573028	0.969529
C	-0.260012	2.075036	1.443950
H	-0.381809	-0.905947	0.058315
H	0.512538	2.691888	0.996006
H	-1.072656	2.725253	1.765398
O	-0.969463	-0.096741	-3.369110
H	-0.849638	-0.959370	-3.790556
H	0.967737	1.854321	-1.685282
S	0.394753	1.269073	2.924141
H	1.676742	1.264452	2.548418
C	1.380216	0.036912	-0.016908
O	2.040379	1.066814	-0.006180
C	2.039999	-1.334307	-0.107298
H	1.689548	-1.940987	0.731131
H	1.677782	-1.832756	-1.012023
C	3.567783	-1.285890	-0.057344
H	3.957217	-2.308078	-0.095827
H	3.889651	-0.863177	0.893750
C	4.228745	-0.445537	-1.147898
H	3.925302	0.594322	-1.026909
N	3.807069	-0.866268	-2.521505
H	3.779358	-1.882579	-2.599755
H	2.867079	-0.493750	-2.773784
C	5.750033	-0.507820	-1.147159
O	6.381776	-0.693148	-2.155769
O	6.259041	-0.307680	0.058957
H	7.225774	-0.317938	0.000887
H	4.521192	-0.549394	-3.184561

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	1.433319
N1	C7	1.367190
N1	H2	1.007835
C3	C5	1.515464
C3	H4	1.093980
C3	H18	1.088282
C5	O16	1.319846
C5	O6	1.221220
C7	C8	1.539361
C7	O9	1.211371
C8	C12	1.535533
C8	N10	1.467283
C8	H11	1.090018
N10	C21	1.354346
N10	H13	1.006603
C12	S19	1.808109
C12	H15	1.089266
C12	H14	1.085354
O16	H17	0.967524
S19	H20	1.335921
C21	C23	1.524377
C21	O22	1.223368
C23	C26	1.529367
C23	H25	1.094614
C23	H24	1.092630
C26	C29	1.527211
C26	H27	1.094536
C26	H28	1.089433
C29	C34	1.522563
C29	N31	1.497205
C29	H30	1.089965
N31	H33	1.042111
N31	H38	1.024707
N31	H32	1.019696
C34	O36	1.324334
C34	O35	1.204467
O36	H37	0.968530

Total SCF energy

	Value	Units
Total Energy	-1406.23063888	Eh
Nuclear Repulsion	1880.27277748	Eh
Electronic Energy	-3286.50341636	Eh
One Electron Energy	-5644.12695483	Eh
Two Electron Energy	2357.62353847	Eh
Potential Energy	-2806.88610400	Eh
Kinetic Energy	1400.65546513	Eh
Virial Ratio	2.00398040
Dispersion correction	-0.081898183	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.69949	-1.94298	2.75650
y	-4.97795	2.42576	-2.55219
z	-1.97917	-0.52926	-2.50843
μ [Debye]			11.48156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23063888	Eh
Final Single Point Energy	-1406.31776234
Nuclear Repulsion	1880.27277748	Eh
Zero point vibrational energy	0.31133158	Eh
Dispersion correction	-0.081898183	Eh


Total enthalpy	-1405.98222647	Eh
Final Gibbs free energy	-1406.04785996	Eh

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