/GSH GSH-H_ct_090_OptFreq

Title:	/GSH GSH-H_ct_090_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303043
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_ct_090_OptFreq
N	-1.801705	-1.502356	-2.480302
H	-2.669865	-1.481547	-1.970499
C	-1.928826	-1.862627	-3.874599
H	-1.770866	-1.009724	-4.539039
C	-3.329090	-2.401528	-4.083028
O	-4.148419	-2.481507	-3.202563
C	-0.631085	-1.495721	-1.838202
C	-0.653522	-1.283632	-0.310172
O	0.446729	-1.626922	-2.409109
N	0.106648	-0.073035	-0.018762
H	-0.117881	-2.135975	0.103521
C	-2.021007	-1.230095	0.375396
H	-0.343293	0.812801	-0.204551
H	-1.860009	-0.909440	1.405007
H	-2.684427	-0.489811	-0.075851
O	-3.535982	-2.761323	-5.346557
H	-4.440855	-3.093692	-5.427871
H	-1.195258	-2.625520	-4.140698
S	-2.835622	-2.840873	0.511887
H	-3.453832	-2.870311	-0.674900
C	1.427240	0.027613	0.191298
O	1.957776	1.148923	0.206215
C	2.220005	-1.236580	0.459658
H	1.875661	-1.638427	1.417013
H	1.975057	-1.986073	-0.293191
C	3.739622	-1.045391	0.531638
H	4.180068	-2.014414	0.764498
H	4.008998	-0.366733	1.344224
C	4.398696	-0.557464	-0.773437
H	5.450111	-0.838042	-0.798780
N	4.302354	0.939649	-0.860895
H	3.356401	1.205359	-0.427118
H	5.049596	1.383672	-0.332484
C	3.681143	-1.224889	-1.940503
O	3.799697	-2.391578	-2.165161
O	2.852930	-0.376383	-2.557780
H	2.139081	-0.882862	-2.990987
H	4.335425	1.267196	-1.824329

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	1.445690
N1	C7	1.335173
N1	H2	1.006993
C3	C5	1.514792
C3	H4	1.092646
C3	H18	1.091300
C5	O16	1.329948
C5	O6	1.205369
C7	C8	1.542842
C7	O9	1.226716
C8	C12	1.530649
C8	N10	1.458877
C8	H11	1.088367
N10	C21	1.340977
N10	H13	1.010777
C12	S19	1.810203
C12	H15	1.091682
C12	H14	1.090339
O16	H17	0.967407
S19	H20	1.338474
C21	C23	1.516139
C21	O22	1.240575
C23	C26	1.533287
C23	H24	1.093884
C23	H25	1.090193
C26	C29	1.541322
C26	H28	1.092445
C26	H27	1.089597
C29	C34	1.523936
C29	N31	1.502757
C29	H30	1.088503
N31	H32	1.074054
N31	H38	1.018129
N31	H33	1.017224
C34	O36	1.336761
C34	O35	1.194022
O36	H37	0.976611

Total SCF energy

	Value	Units
Total Energy	-1406.24393060	Eh
Nuclear Repulsion	1797.65329382	Eh
Electronic Energy	-3203.89722442	Eh
One Electron Energy	-5480.31555246	Eh
Two Electron Energy	2276.41832804	Eh
Potential Energy	-2806.89433686	Eh
Kinetic Energy	1400.65040627	Eh
Virial Ratio	2.00399352
Dispersion correction	-0.080266606	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.55073	-6.73925	2.81148
y	5.46013	-3.10343	2.35670
z	6.01084	-5.55378	0.45706
μ [Debye]			9.39687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2439306	Eh
Final Single Point Energy	-1406.32907755
Nuclear Repulsion	1797.65329382	Eh
Zero point vibrational energy	0.30997534	Eh
Dispersion correction	-0.080266606	Eh


Total enthalpy	-1405.99347027	Eh
Final Gibbs free energy	-1406.05952711	Eh

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