/GSH GSH-H_tt_378_OptFreq

Title:	/GSH GSH-H_tt_378_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302119
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_378_OptFreq
N	-0.468502	2.973655	2.038225
H	-0.864711	3.561295	1.323119
C	-0.276051	3.523690	3.357786
H	-0.799370	4.475337	3.434696
C	1.182303	3.730924	3.728959
O	2.125903	3.210339	3.188617
C	-0.299142	1.672456	1.767380
C	-0.705484	1.230728	0.349109
O	0.128321	0.869539	2.594725
N	0.018238	0.023093	0.005886
H	-0.427873	2.017182	-0.353687
C	-2.210436	0.958224	0.237510
H	-0.448122	-0.860196	0.128540
H	-2.404313	0.547420	-0.754060
H	-2.525762	0.215335	0.971356
O	1.281071	4.547317	4.777771
H	2.213487	4.642939	5.014895
H	-0.696328	2.852816	4.112210
S	-3.253273	2.428184	0.370165
H	-3.411491	2.407420	1.697858
C	1.366105	0.041258	0.007844
O	1.982664	1.106911	0.018250
C	2.076607	-1.286385	0.119969
H	1.459503	-2.093008	-0.279065
H	2.991867	-1.242821	-0.469349
C	2.391866	-1.605207	1.593274
H	2.796925	-2.615624	1.640435
H	1.473338	-1.593369	2.184935
C	3.420195	-0.708663	2.288720
H	3.599117	-1.113689	3.288103
N	2.943446	0.693434	2.471828
H	3.569051	1.255710	3.042977
H	2.843488	1.153143	1.547583
C	4.771686	-0.721991	1.578504
O	5.190200	-1.668994	0.982757
O	5.430962	0.435354	1.748402
H	6.289462	0.369450	1.306732
H	1.992117	0.733295	2.868281

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	1.442504
N1	C7	1.339835
N1	H2	1.006816
C3	C5	1.519050
C3	H18	1.093554
C3	H4	1.088765
C5	O16	1.332764
C5	O6	1.205553
C7	C8	1.540042
C7	O9	1.229593
C8	C12	1.533491
C8	N10	1.449123
C8	H11	1.090642
N10	C21	1.347991
N10	H13	1.006347
C12	S19	1.807177
C12	H15	1.090800
C12	H14	1.090669
O16	H17	0.966836
S19	H20	1.337248
C21	C23	1.509974
C21	O22	1.231207
C23	C26	1.540021
C23	H24	1.091186
C23	H25	1.089447
C26	C29	1.531306
C26	H28	1.092656
C26	H27	1.089605
C29	C34	1.526798
C29	N31	1.492211
C29	H30	1.093081
N31	H33	1.037089
N31	H38	1.031402
N31	H32	1.016734
C34	O36	1.342743
C34	O35	1.194522
O36	H37	0.967697

Total SCF energy

	Value	Units
Total Energy	-1406.26066437	Eh
Nuclear Repulsion	1879.20289899	Eh
Electronic Energy	-3285.46356336	Eh
One Electron Energy	-5642.48994677	Eh
Two Electron Energy	2357.02638341	Eh
Potential Energy	-2806.94968339	Eh
Kinetic Energy	1400.68901902	Eh
Virial Ratio	2.00397779
Dispersion correction	-0.081764639	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.20533	2.53048	0.32515
y	-6.06289	5.85998	-0.20291
z	1.53467	-0.22659	1.30808
μ [Debye]			3.46467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26066437	Eh
Final Single Point Energy	-1406.34785091
Nuclear Repulsion	1879.20289899	Eh
Zero point vibrational energy	0.31131293	Eh
Dispersion correction	-0.081764639	Eh


Total enthalpy	-1406.01206818	Eh
Final Gibbs free energy	-1406.07752808	Eh

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