/GSH GSH-H_tt_172_OptFreq

Title:	/GSH GSH-H_tt_172_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302310
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_tt_172_OptFreq
N	-0.254055	3.467061	-0.993952
H	-0.413836	3.786797	-0.048210
C	0.227039	4.442485	-1.966913
H	0.383136	5.387249	-1.454437
C	-0.759082	4.699059	-3.114218
O	-1.164570	5.792681	-3.368573
C	-0.206708	2.159901	-1.205557
C	-0.791065	1.235210	-0.128143
O	0.177271	1.673387	-2.282835
N	0.030411	0.037617	0.002018
H	-1.719021	0.890332	-0.596517
C	-1.207096	1.835681	1.218123
H	-0.443013	-0.847194	-0.057937
H	-2.072436	2.483178	1.064658
H	-1.539618	1.012761	1.850469
O	-1.116553	3.617438	-3.823151
H	-0.652191	2.828113	-3.501235
H	1.178583	4.101577	-2.382585
S	-0.000263	2.846857	2.122494
H	1.096328	2.170384	1.764141
C	1.373622	0.033515	-0.028455
O	2.039677	1.067322	-0.044798
C	2.042307	-1.329291	-0.089570
H	2.351972	-1.585912	0.926377
H	1.336760	-2.098466	-0.411010
C	3.285290	-1.308553	-0.981061
H	3.767075	-2.285798	-0.947114
H	4.002701	-0.582592	-0.594951
C	3.023172	-0.997794	-2.462053
H	3.951128	-1.129600	-3.017951
N	2.557551	0.411839	-2.669450
H	1.517878	0.502791	-2.654087
H	2.873025	1.011557	-1.899085
C	1.951480	-1.912561	-3.041640
O	0.840003	-1.537077	-3.297873
O	2.405796	-3.154054	-3.171472
H	1.702545	-3.715992	-3.528508
H	2.875108	0.786763	-3.560720

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	1.459300
N1	C7	1.325023
N1	H2	1.011034
C3	C5	1.534462
C3	H18	1.092903
C3	H4	1.086083
C5	O16	1.341743
C5	O6	1.193786
C7	C8	1.535366
C7	O9	1.242845
C8	C12	1.531692
C8	N10	1.458079
C8	H11	1.095179
N10	C21	1.343563
N10	H13	1.005294
C12	S19	1.815712
C12	H14	1.091612
C12	H15	1.089784
O16	H17	0.970719
S19	H20	1.337365
C21	C23	1.519248
C21	O22	1.229900
C23	C26	1.529769
C23	H24	1.092655
C23	H25	1.092131
C26	C29	1.535778
C26	H28	1.091228
C26	H27	1.090081
C29	C34	1.523563
C29	N31	1.498960
C29	H30	1.089724
N31	H32	1.043757
N31	H33	1.025986
N31	H38	1.017729
C34	O36	1.328369
C34	O35	1.200843
O36	H37	0.968406

Total SCF energy

	Value	Units
Total Energy	-1406.23294118	Eh
Nuclear Repulsion	1896.86495059	Eh
Electronic Energy	-3303.09789178	Eh
One Electron Energy	-5676.48176720	Eh
Two Electron Energy	2373.38387542	Eh
Potential Energy	-2806.88677240	Eh
Kinetic Energy	1400.65383122	Eh
Virial Ratio	2.00398322
Dispersion correction	-0.082670826	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.38175	-4.72554	2.65622
y	-9.18504	5.10350	-4.08154
z	3.81600	-3.40214	0.41386
μ [Debye]			12.42253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23294118	Eh
Final Single Point Energy	-1406.3217569
Nuclear Repulsion	1896.86495059	Eh
Zero point vibrational energy	0.31130454	Eh
Dispersion correction	-0.082670826	Eh


Total enthalpy	-1405.98613887	Eh
Final Gibbs free energy	-1406.05122043	Eh

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