/GSH GSH-H_cc_238_OptFreq

Title:	/GSH GSH-H_cc_238_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303269
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_cc_238_OptFreq
N	-1.398820	-2.836964	-1.703927
H	-1.919832	-2.995990	-2.552832
C	-1.003469	-3.968211	-0.897178
H	-1.312823	-3.894399	0.144421
C	0.507608	-4.177477	-0.929204
O	1.158422	-4.530102	0.030038
C	-1.225970	-1.495062	-1.389324
C	-0.831798	-1.152570	0.055915
O	-1.455241	-0.641842	-2.209692
N	0.030995	-0.005646	0.147858
H	-0.339552	-2.003033	0.525571
C	-2.135274	-0.916605	0.849144
H	-0.420155	0.899696	0.145409
H	-2.819184	-1.752767	0.695660
H	-1.887892	-0.880348	1.910523
O	1.117362	-3.921318	-2.083917
H	0.489187	-3.542670	-2.716629
H	-1.466134	-4.871288	-1.302180
S	-2.966972	0.650008	0.513679
H	-3.206256	0.442864	-0.786797
C	1.392197	-0.001454	0.081001
O	2.050677	1.012970	0.137373
C	2.048405	-1.368335	-0.082425
H	1.686257	-2.032413	0.705727
H	1.710683	-1.781268	-1.035934
C	3.567119	-1.285962	-0.073527
H	3.936818	-1.010737	0.918589
H	3.904713	-0.499720	-0.747628
C	4.212352	-2.590687	-0.533349
H	3.865046	-2.851819	-1.535539
N	3.818653	-3.746254	0.352992
H	3.911070	-3.490839	1.336273
H	2.834673	-4.054989	0.180827
C	5.731471	-2.458794	-0.605175
O	6.272890	-1.586910	-1.207979
O	6.358821	-3.441683	0.073554
H	7.314876	-3.317957	-0.017129
H	4.440725	-4.539968	0.197219

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	1.444599
N1	C7	1.389084
N1	H2	1.008654
C3	C5	1.525835
C3	H18	1.092535
C3	H4	1.089071
C5	O16	1.330706
C5	O6	1.211630
C7	C8	1.536681
C7	O9	1.205634
C8	C12	1.544002
C8	N10	1.438159
C8	H11	1.089114
N10	C21	1.362849
N10	H13	1.011527
C12	S19	1.805141
C12	H14	1.091081
C12	H15	1.090430
O16	H17	0.968660
S19	H20	1.338433
C21	C23	1.525018
C21	O22	1.210715
C23	C26	1.520972
C23	H25	1.092588
C23	H24	1.092398
C26	C29	1.526456
C26	H27	1.093947
C26	H28	1.089293
C29	C34	1.526525
C29	N31	1.508620
C29	H30	1.092335
N31	H33	1.045550
N31	H38	1.020402
N31	H32	1.020107
C34	O36	1.349189
C34	O35	1.190247
O36	H37	0.968283

Total SCF energy

	Value	Units
Total Energy	-1406.21420357	Eh
Nuclear Repulsion	1836.29907088	Eh
Electronic Energy	-3242.51327445	Eh
One Electron Energy	-5555.45751275	Eh
Two Electron Energy	2312.94423830	Eh
Potential Energy	-2806.82872412	Eh
Kinetic Energy	1400.61452055	Eh
Virial Ratio	2.00399802
Dispersion correction	-0.081430264	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21581	1.31397	1.52978
y	-9.18033	4.21050	-4.96983
z	3.40808	-2.85008	0.55801
μ [Debye]			13.29310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21420357	Eh
Final Single Point Energy	-1406.30093697
Nuclear Repulsion	1836.29907088	Eh
Zero point vibrational energy	0.31012776	Eh
Dispersion correction	-0.081430264	Eh


Total enthalpy	-1405.96580112	Eh
Final Gibbs free energy	-1406.03196256	Eh

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