/GSH GSH-H_tc_339_OptFreq

Title:	/GSH GSH-H_tc_339_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302514
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_tc_339_OptFreq
N	-0.149105	1.773930	2.491323
H	0.047317	2.542298	3.114919
C	-0.779450	0.627074	3.083614
H	-1.298511	0.906179	4.004732
C	0.177697	-0.491663	3.445562
O	1.385352	-0.468286	3.344715
C	-0.354490	2.228587	1.206471
C	-0.749647	1.236135	0.094742
O	-0.180338	3.388093	0.923273
N	0.011541	-0.009816	0.153203
H	-0.462104	1.779918	-0.805549
C	-2.253397	0.918889	0.020415
H	-0.476796	-0.889072	0.116464
H	-2.532573	0.752234	-1.019301
H	-2.482274	-0.004105	0.559180
O	-0.485174	-1.544510	3.915320
H	0.145103	-2.219274	4.202333
H	-1.553203	0.208857	2.443457
S	-3.335669	2.151808	0.775077
H	-2.851866	3.216186	0.123236
C	1.355592	0.005522	0.091297
O	1.969529	1.068148	0.017050
C	2.065569	-1.337033	0.141194
H	1.642990	-1.943060	0.946490
H	1.846500	-1.859921	-0.793856
C	3.582137	-1.208856	0.288685
H	3.968661	-0.514462	-0.460616
H	4.036802	-2.179452	0.092934
C	4.055890	-0.775285	1.679359
H	3.661646	-1.455406	2.436637
N	3.610295	0.606294	2.040074
H	4.420357	1.121600	2.400821
H	3.207325	1.069138	1.198266
C	5.577346	-0.772580	1.804908
O	6.193352	0.193449	2.171509
O	6.104948	-1.947359	1.486083
H	7.065770	-1.901006	1.596724
H	2.845991	0.560389	2.724870

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	1.436462
N1	C7	1.378311
N1	H2	1.008882
C3	C5	1.516149
C3	H4	1.093518
C3	H18	1.087842
C5	O16	1.329871
C5	O6	1.212084
C7	C8	1.541769
C7	O9	1.206227
C8	C12	1.538647
C8	N10	1.461239
C8	H11	1.090369
N10	C21	1.345563
N10	H13	1.006436
C12	S19	1.805801
C12	H15	1.092964
C12	H14	1.089368
O16	H17	0.966919
S19	H20	1.338605
C21	C23	1.519543
C21	O22	1.229474
C23	C26	1.529105
C23	H25	1.093491
C23	H24	1.092860
C26	C29	1.531796
C26	H27	1.092262
C26	H28	1.089539
C29	C34	1.526630
C29	N31	1.495804
C29	H30	1.091542
N31	H33	1.041753
N31	H38	1.027236
N31	H32	1.025612
C34	O36	1.326695
C34	O35	1.202943
O36	H37	0.968281

Total SCF energy

	Value	Units
Total Energy	-1406.24360312	Eh
Nuclear Repulsion	1873.49993910	Eh
Electronic Energy	-3279.74354221	Eh
One Electron Energy	-5630.48917229	Eh
Two Electron Energy	2350.74563008	Eh
Potential Energy	-2806.90620405	Eh
Kinetic Energy	1400.66260094	Eh
Virial Ratio	2.00398454
Dispersion correction	-0.082164092	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.71611	0.74542	1.46153
y	-7.26694	4.20859	-3.05835
z	-2.87279	3.59995	0.72716
μ [Debye]			8.81176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24360312	Eh
Final Single Point Energy	-1406.33038713
Nuclear Repulsion	1873.4999391	Eh
Zero point vibrational energy	0.31061431	Eh
Dispersion correction	-0.082164092	Eh


Total enthalpy	-1405.99562903	Eh
Final Gibbs free energy	-1406.06132451	Eh

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