/GSH GSH-H_ct_282_OptFreq

Title:	/GSH GSH-H_ct_282_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302859
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_282_OptFreq
N	-2.848914	-1.896452	-1.157627
H	-2.503384	-2.821989	-0.973745
C	-4.183159	-1.752818	-1.697292
H	-4.249250	-0.822488	-2.259425
C	-5.298588	-1.726110	-0.662613
O	-6.443444	-1.527838	-0.945027
C	-2.227722	-0.838208	-0.593061
C	-0.952645	-1.148933	0.207795
O	-2.638750	0.302501	-0.647605
N	-0.079863	-0.006300	0.076820
H	-0.467700	-2.045440	-0.181214
C	-1.409731	-1.356681	1.661431
H	-0.552794	0.889137	0.055507
H	-1.835684	-0.421729	2.022349
H	-2.174954	-2.130967	1.705315
O	-4.870396	-1.969105	0.596216
H	-5.653596	-1.930490	1.161875
H	-4.391597	-2.572257	-2.384973
S	-0.026051	-1.837208	2.737656
H	-0.568373	-1.467027	3.902197
C	1.266808	0.029590	0.093166
O	1.878172	1.086554	0.173749
C	2.033104	-1.280863	-0.009822
H	1.648275	-2.022892	0.691854
H	1.855565	-1.699287	-1.003974
C	3.539533	-1.092213	0.167571
H	3.949585	-0.562568	-0.691041
H	4.004350	-2.078972	0.184365
C	3.998763	-0.312048	1.407538
H	4.972697	-0.694927	1.721796
N	3.095301	-0.423260	2.605797
H	2.118586	-0.664425	2.386061
H	3.431609	-1.095786	3.290208
C	4.200426	1.199338	1.251623
O	3.898286	1.954590	2.142593
O	4.844167	1.516737	0.146723
H	4.964076	2.476583	0.115795
H	3.105844	0.534323	3.013543

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	1.446402
N1	C7	1.350739
N1	H2	1.004899
C3	C5	1.521662
C3	H18	1.089877
C3	H4	1.088979
C5	O16	1.351682
C5	O6	1.195728
C7	C8	1.537446
C7	O9	1.213728
C8	C12	1.537903
C8	N10	1.443784
C8	H11	1.090974
N10	C21	1.347248
N10	H13	1.012880
C12	S19	1.817618
C12	H15	1.089500
C12	H14	1.088960
O16	H17	0.966883
S19	H20	1.336900
C21	C23	1.521546
C21	O22	1.223696
C23	C26	1.528524
C23	H25	1.093132
C23	H24	1.091352
C26	C29	1.535274
C26	H28	1.090885
C26	H27	1.088982
C29	C34	1.532731
C29	N31	1.504804
C29	H30	1.092658
N31	H38	1.040833
N31	H32	1.029765
N31	H33	1.016766
C34	O36	1.317554
C34	O35	1.206450
O36	H37	0.967801

Total SCF energy

	Value	Units
Total Energy	-1406.22747895	Eh
Nuclear Repulsion	1804.58598034	Eh
Electronic Energy	-3210.81345930	Eh
One Electron Energy	-5493.38923128	Eh
Two Electron Energy	2282.57577198	Eh
Potential Energy	-2806.86769566	Eh
Kinetic Energy	1400.64021670	Eh
Virial Ratio	2.00398908
Dispersion correction	-0.079992419	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.91970	-4.94491	3.97479
y	-7.52314	5.37849	-2.14465
z	2.70933	-0.69251	2.01682
μ [Debye]			12.57254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22747895	Eh
Final Single Point Energy	-1406.31271995
Nuclear Repulsion	1804.58598034	Eh
Zero point vibrational energy	0.3102276	Eh
Dispersion correction	-0.079992419	Eh


Total enthalpy	-1405.97759647	Eh
Final Gibbs free energy	-1406.04396851	Eh

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