/GSH GSH-H_cc_315_OptFreq

Title:	/GSH GSH-H_cc_315_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303195
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_315_OptFreq
N	-2.830327	0.450047	-0.409336
H	-3.574755	0.609662	-1.073034
C	-3.020193	1.044599	0.890067
H	-2.094392	1.066910	1.467657
C	-4.063217	0.323632	1.736852
O	-4.476635	-0.781804	1.517083
C	-2.115269	-0.671634	-0.730036
C	-0.933290	-1.100249	0.162574
O	-2.337853	-1.301314	-1.739100
N	0.015800	-0.007464	0.306646
H	-0.485772	-1.887371	-0.437373
C	-1.405758	-1.699766	1.501058
H	-0.346680	0.933891	0.293005
H	-1.352072	-0.957229	2.296303
H	-2.438563	-2.036372	1.434464
O	-4.433456	1.079451	2.777221
H	-5.085895	0.587154	3.294148
H	-3.323295	2.085436	0.772340
S	-0.446453	-3.115978	2.119903
H	-0.981105	-4.045759	1.318736
C	1.378026	-0.030793	0.222264
O	2.031153	0.989715	0.283042
C	2.088607	-1.370089	0.098028
H	1.391134	-2.205419	0.085298
H	2.623171	-1.359960	-0.854547
C	3.084739	-1.488505	1.252376
H	2.585961	-1.313698	2.211762
H	3.848324	-0.718800	1.150433
C	3.760865	-2.853978	1.294050
H	4.204420	-3.099453	0.328334
N	2.763783	-3.924601	1.653493
H	3.044733	-4.264672	2.589723
H	1.793092	-3.559370	1.698902
C	4.832230	-2.937585	2.379585
O	4.704662	-3.656258	3.339197
O	5.852665	-2.140706	2.129388
H	6.502594	-2.206678	2.844970
H	2.783082	-4.711312	1.008027

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	1.441523
N1	C7	1.368329
N1	H2	1.010022
C3	C5	1.524709
C3	H4	1.091428
C3	H18	1.090446
C5	O16	1.338173
C5	O6	1.200501
C7	C8	1.541927
C7	O9	1.210062
C8	C12	1.540839
C8	N10	1.454547
C8	H11	1.086172
N10	C21	1.365036
N10	H13	1.008825
C12	S19	1.819036
C12	H14	1.089338
C12	H15	1.088313
O16	H17	0.967081
S19	H20	1.338736
C21	C23	1.521208
C21	O22	1.213139
C23	C26	1.529320
C23	H25	1.092365
C23	H24	1.088305
C26	C29	1.524270
C26	H27	1.095335
C26	H28	1.088990
C29	C34	1.527481
C29	N31	1.506521
C29	H30	1.090691
N31	H33	1.038122
N31	H32	1.034943
N31	H38	1.017798
C34	O36	1.318674
C34	O35	1.205662
O36	H37	0.968926

Total SCF energy

	Value	Units
Total Energy	-1406.20858485	Eh
Nuclear Repulsion	1792.72779792	Eh
Electronic Energy	-3198.93638277	Eh
One Electron Energy	-5468.96368337	Eh
Two Electron Energy	2270.02730060	Eh
Potential Energy	-2806.82319167	Eh
Kinetic Energy	1400.61460682	Eh
Virial Ratio	2.00399395
Dispersion correction	-0.078795084	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.32312	-2.51017	2.81295
y	-3.50074	1.08215	-2.41859
z	0.03735	1.30768	1.34503
μ [Debye]			10.03008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20858485	Eh
Final Single Point Energy	-1406.2926589
Nuclear Repulsion	1792.72779792	Eh
Zero point vibrational energy	0.31012891	Eh
Dispersion correction	-0.078795084	Eh


Total enthalpy	-1405.95772651	Eh
Final Gibbs free energy	-1406.02490957	Eh

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