/GSH GSH-H_ct_157_OptFreq

Title:	/GSH GSH-H_ct_157_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302977
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_157_OptFreq
N	-1.574799	-2.799625	-1.845838
H	-2.193774	-3.123420	-1.122987
C	-1.673750	-3.396575	-3.150713
H	-2.700728	-3.340042	-3.524153
C	-1.195584	-4.841648	-3.199411
O	-0.464972	-5.344740	-2.379353
C	-0.761925	-1.732587	-1.600943
C	-0.909625	-1.108920	-0.195352
O	0.029528	-1.316473	-2.422617
N	0.005290	-0.012226	0.002353
H	-0.719054	-1.899491	0.539173
C	-2.339351	-0.601189	0.018993
H	-0.379397	0.920596	-0.017568
H	-2.569528	0.163517	-0.725869
H	-3.049120	-1.417536	-0.097245
O	-1.615471	-5.563237	-4.230848
H	-2.215927	-5.071182	-4.801709
H	-1.037321	-2.819753	-3.827461
S	-2.473787	0.075106	1.697499
H	-3.793038	0.291479	1.654537
C	1.367687	-0.038144	-0.038024
O	2.026775	0.980828	-0.048328
C	2.056568	-1.391473	-0.068909
H	2.649097	-1.474576	0.844769
H	1.357968	-2.220551	-0.084714
C	2.969447	-1.414385	-1.296907
H	3.823237	-0.759254	-1.106254
H	2.424535	-1.016936	-2.156942
C	3.472790	-2.813938	-1.651756
H	3.978688	-3.297866	-0.817060
N	4.431073	-2.698445	-2.811014
H	3.850855	-2.925957	-3.643496
H	4.821325	-1.760351	-2.889292
C	2.342670	-3.691148	-2.203710
O	2.226406	-3.832853	-3.402806
O	1.578865	-4.187491	-1.272963
H	0.787535	-4.659050	-1.668212
H	5.194191	-3.371490	-2.761255

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	1.438346
N1	C7	1.363564
N1	H2	1.005230
C3	C5	1.522908
C3	H4	1.094229
C3	H18	1.093505
C5	O16	1.326973
C5	O6	1.208052
C7	C8	1.544818
C7	O9	1.214371
C8	C12	1.532270
C8	N10	1.441837
C8	H11	1.095832
N10	C21	1.363242
N10	H13	1.009226
C12	S19	1.814616
C12	H14	1.092051
C12	H15	1.087982
O16	H17	0.963612
S19	H20	1.337567
C21	C23	1.518885
C21	O22	1.213593
C23	C26	1.530311
C23	H24	1.092156
C23	H25	1.084280
C26	C29	1.529059
C26	H28	1.092957
C26	H27	1.092933
C29	C34	1.533402
C29	N31	1.508484
C29	H30	1.089420
N31	H32	1.039924
N31	H33	1.019041
N31	H38	1.018732
C34	O36	1.302323
C34	O35	1.213025
O36	H37	1.002394

Total SCF energy

	Value	Units
Total Energy	-1406.22214934	Eh
Nuclear Repulsion	1880.32200423	Eh
Electronic Energy	-3286.54415356	Eh
One Electron Energy	-5645.12838791	Eh
Two Electron Energy	2358.58423434	Eh
Potential Energy	-2806.84670982	Eh
Kinetic Energy	1400.62456049	Eh
Virial Ratio	2.00399649
Dispersion correction	-0.080441595	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.48163	-2.62458	1.85705
y	1.29930	-2.89245	-1.59315
z	-1.86246	-0.32651	-2.18897
μ [Debye]			8.34483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22214934	Eh
Final Single Point Energy	-1406.30798951
Nuclear Repulsion	1880.32200423	Eh
Zero point vibrational energy	0.30996164	Eh
Dispersion correction	-0.080441595	Eh


Total enthalpy	-1405.97391896	Eh
Final Gibbs free energy	-1406.03975387	Eh

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