/GSH GSH-H_cc_098_OptFreq

Title:	/GSH GSH-H_cc_098_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303407
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_098_OptFreq
N	-2.097536	-0.753625	-2.154406
H	-2.964006	-0.517936	-2.611965
C	-0.968325	-1.131262	-2.962538
H	-1.099230	-0.715218	-3.964163
C	-0.751341	-2.624540	-3.152053
O	0.331352	-3.110488	-3.408818
C	-2.168435	-0.759211	-0.795263
C	-0.896726	-1.162807	-0.022125
O	-3.169184	-0.423649	-0.201510
N	-0.008620	0.000393	-0.007273
H	-0.399466	-1.976096	-0.548045
C	-1.262557	-1.648723	1.376068
H	-0.432094	0.915812	0.066288
H	-0.353251	-1.811770	1.955730
H	-1.868072	-0.905309	1.890127
O	-1.857254	-3.340244	-3.040151
H	-1.646724	-4.272802	-3.193081
H	-0.040236	-0.703793	-2.589617
S	-2.124481	-3.234318	1.323686
H	-3.314810	-2.741856	0.964062
C	1.330618	0.003768	-0.016546
O	1.950045	1.077828	-0.020230
C	2.054639	-1.328804	-0.005114
H	1.902353	-1.771353	0.982844
H	1.589685	-2.019733	-0.708408
C	3.560143	-1.249797	-0.277438
H	3.957560	-2.262842	-0.225663
H	4.060588	-0.672201	0.502649
C	3.951977	-0.674138	-1.650370
H	4.938565	-1.033849	-1.942599
N	3.978610	0.822211	-1.611021
H	3.226824	1.116024	-0.908824
H	4.886990	1.184831	-1.335275
C	2.931378	-1.062344	-2.715422
O	2.270348	-0.228978	-3.289368
O	2.835714	-2.364424	-2.844496
H	1.998965	-2.604007	-3.314254
H	3.708729	1.192839	-2.525210

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	1.439029
N1	C7	1.361002
N1	H2	1.007809
C3	C5	1.520815
C3	H4	1.092466
C3	H18	1.087727
C5	O16	1.322043
C5	O6	1.214207
C7	C8	1.542036
C7	O9	1.211050
C8	C12	1.524759
C8	N10	1.463553
C8	H11	1.088714
N10	C21	1.339274
N10	H13	1.011303
C12	S19	1.805483
C12	H14	1.090610
C12	H15	1.087920
O16	H17	0.968181
S19	H20	1.337435
C21	C23	1.516603
C21	O22	1.239882
C23	C26	1.531974
C23	H24	1.093207
C23	H25	1.090040
C26	C29	1.539435
C26	H28	1.092061
C26	H27	1.089441
C29	C34	1.525340
C29	N31	1.497103
C29	H30	1.090021
N31	H32	1.069855
N31	H38	1.022713
N31	H33	1.016210
C34	O36	1.311954
C34	O35	1.208666
O36	H37	0.989051

Total SCF energy

	Value	Units
Total Energy	-1406.24316556	Eh
Nuclear Repulsion	1919.56146879	Eh
Electronic Energy	-3325.80463435	Eh
One Electron Energy	-5722.28410725	Eh
Two Electron Energy	2396.47947290	Eh
Potential Energy	-2806.89214270	Eh
Kinetic Energy	1400.64897714	Eh
Virial Ratio	2.00399400
Dispersion correction	-0.083152277	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.21421	-7.38955	3.82466
y	3.39654	-2.32797	1.06856
z	2.89670	-3.86180	-0.96510
μ [Debye]			10.38762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24316556	Eh
Final Single Point Energy	-1406.33153847
Nuclear Repulsion	1919.56146879	Eh
Zero point vibrational energy	0.31062303	Eh
Dispersion correction	-0.083152277	Eh


Total enthalpy	-1405.99779067	Eh
Final Gibbs free energy	-1406.06249605	Eh

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