/GSH GSH-H_ct_160_OptFreq

Title:	/GSH GSH-H_ct_160_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302974
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_160_OptFreq
N	-2.741257	0.345834	0.847289
H	-2.162954	0.479010	1.666933
C	-4.160882	0.513102	1.067785
H	-4.359465	1.475521	1.540265
C	-4.694311	-0.597749	1.960778
O	-4.004931	-1.431529	2.490858
C	-2.358866	-0.683743	0.031170
C	-0.900567	-1.134295	0.179580
O	-3.095485	-1.244276	-0.745258
N	-0.006262	0.018163	0.058069
H	-0.738421	-1.821765	-0.649974
C	-0.740796	-1.897416	1.511407
H	-0.428903	0.936508	0.055701
H	-1.683371	-2.386907	1.752335
H	0.027462	-2.664102	1.423277
O	-6.018963	-0.519417	2.097706
H	-6.309022	-1.240307	2.672763
H	-4.690949	0.488275	0.117305
S	-0.316449	-0.756085	2.861915
H	-0.969934	-1.406994	3.829311
C	1.326443	0.021030	0.017078
O	1.952416	1.094616	0.002755
C	2.097658	-1.284891	-0.034341
H	1.458073	-2.128749	-0.283468
H	2.791701	-1.169646	-0.870173
C	2.874976	-1.622352	1.255912
H	3.627829	-2.375438	1.009758
H	2.210606	-2.068445	1.994375
C	3.540913	-0.434920	1.956822
H	2.776489	0.178424	2.439233
N	4.244686	0.457993	0.991093
H	4.910926	-0.059854	0.420583
H	3.460425	0.885783	0.396685
C	4.555081	-0.859207	3.008947
O	5.687964	-0.458970	3.007835
O	4.024691	-1.694294	3.894711
H	4.697816	-1.924522	4.551791
H	4.779987	1.168620	1.489401

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	1.446351
N1	C7	1.368321
N1	H2	1.011922
C3	C5	1.521832
C3	H4	1.090377
C3	H18	1.088577
C5	O16	1.334012
C5	O6	1.204748
C7	C8	1.533512
C7	O9	1.208158
C8	C12	1.543257
C8	N10	1.463798
C8	H11	1.089526
N10	C21	1.333338
N10	H13	1.010934
C12	S19	1.818400
C12	H14	1.089080
C12	H15	1.088942
O16	H17	0.966699
S19	H20	1.336630
C21	C23	1.517513
C21	O22	1.242833
C23	C26	1.543650
C23	H25	1.092516
C23	H24	1.087764
C26	C29	1.531255
C26	H27	1.092940
C26	H28	1.088905
C29	C34	1.521684
C29	N31	1.491718
C29	H30	1.092362
N31	H33	1.073029
N31	H38	1.019730
N31	H32	1.018589
C34	O36	1.327879
C34	O35	1.201505
O36	H37	0.968430

Total SCF energy

	Value	Units
Total Energy	-1406.23557965	Eh
Nuclear Repulsion	1828.14666794	Eh
Electronic Energy	-3234.38224759	Eh
One Electron Energy	-5540.25052624	Eh
Two Electron Energy	2305.86827865	Eh
Potential Energy	-2806.88647371	Eh
Kinetic Energy	1400.65089406	Eh
Virial Ratio	2.00398721
Dispersion correction	-0.082263348	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.95905	-4.28360	3.67546
y	-2.35387	2.42853	0.07466
z	-2.33001	2.92878	0.59877
μ [Debye]			9.46732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23557965	Eh
Final Single Point Energy	-1406.32272054
Nuclear Repulsion	1828.14666794	Eh
Zero point vibrational energy	0.3107851	Eh
Dispersion correction	-0.082263348	Eh


Total enthalpy	-1405.98838685	Eh
Final Gibbs free energy	-1406.05450975	Eh

Report data

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