/GSH GSH-H_ct_268_OptFreq

Title:	/GSH GSH-H_ct_268_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302873
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_268_OptFreq
N	-0.602016	-2.600980	1.322702
H	-0.695688	-1.787870	1.907574
C	-0.271245	-3.879899	1.942297
H	-0.511328	-3.828158	3.000550
C	1.234503	-4.134016	1.803531
O	2.019449	-3.838951	2.661343
C	-0.608239	-2.457607	-0.016555
C	-0.893520	-1.041073	-0.530447
O	-0.431212	-3.394323	-0.781597
N	0.038287	-0.032540	-0.022655
H	-1.866640	-0.772171	-0.106482
C	-1.048197	-0.993080	-2.054090
H	-0.323711	0.911016	-0.050801
H	-1.745916	-1.765433	-2.372007
H	-1.477699	-0.028150	-2.327424
O	1.635720	-4.625624	0.624577
H	0.892248	-4.642199	-0.000085
H	-0.857921	-4.669576	1.471822
S	0.478105	-1.126828	-3.004630
H	0.649959	-2.443708	-2.853201
C	1.392531	-0.031952	-0.002697
O	1.969330	1.065390	0.040098
C	2.141520	-1.339120	0.094661
H	1.792182	-1.829627	1.002131
H	1.865407	-1.982333	-0.737248
C	3.664800	-1.261103	0.219403
H	4.017777	-2.289903	0.291588
H	3.945511	-0.775452	1.157644
C	4.442923	-0.589825	-0.916081
H	5.489067	-0.899364	-0.862583
N	4.407904	0.902672	-0.763923
H	3.416582	1.139416	-0.413870
H	5.085505	1.213503	-0.072042
C	3.957512	-1.010404	-2.299450
O	3.665328	-2.136790	-2.564837
O	3.943938	0.017266	-3.164089
H	3.638210	-0.300697	-4.025549
H	4.594021	1.370703	-1.649792

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	1.459089
N1	C7	1.346924
N1	H2	1.005981
C3	C5	1.533332
C3	H18	1.090470
C3	H4	1.086378
C5	O16	1.338875
C5	O6	1.199602
C7	C8	1.533636
C7	O9	1.222319
C8	C12	1.532226
C8	N10	1.463986
C8	H11	1.094996
N10	C21	1.354391
N10	H13	1.011006
C12	S19	1.803056
C12	H15	1.090996
C12	H14	1.088307
O16	H17	0.971199
S19	H20	1.336652
C21	C23	1.509686
C21	O22	1.240439
C23	C26	1.530369
C23	H24	1.089099
C23	H25	1.087214
C26	C29	1.531474
C26	H28	1.093138
C26	H27	1.090061
C29	C34	1.525195
C29	N31	1.500642
C29	H30	1.092288
N31	H32	1.077638
N31	H38	1.019047
N31	H33	1.017083
C34	O36	1.343090
C34	O35	1.193544
O36	H37	0.967824

Total SCF energy

	Value	Units
Total Energy	-1406.22948882	Eh
Nuclear Repulsion	1962.91069261	Eh
Electronic Energy	-3369.14018142	Eh
One Electron Energy	-5809.36434852	Eh
Two Electron Energy	2440.22416710	Eh
Potential Energy	-2806.89413657	Eh
Kinetic Energy	1400.66464775	Eh
Virial Ratio	2.00397300
Dispersion correction	-0.085778750	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.49661	0.35797	0.85457
y	4.94270	-1.80543	3.13727
z	3.03412	-3.08371	-0.04959
μ [Debye]			8.26581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22948882	Eh
Final Single Point Energy	-1406.32105078
Nuclear Repulsion	1962.91069261	Eh
Zero point vibrational energy	0.31108674	Eh
Dispersion correction	-0.085778750	Eh


Total enthalpy	-1405.98669097	Eh
Final Gibbs free energy	-1406.05122959	Eh

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