/GSH GSH-H_ct_213_OptFreq

Title:	/GSH GSH-H_ct_213_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302925
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_213_OptFreq
N	-0.902648	-1.566019	2.336216
H	-1.155369	-0.595882	2.402423
C	-1.067326	-2.409066	3.490690
H	-1.929415	-2.089845	4.079326
C	0.116228	-2.503261	4.440105
O	1.218319	-2.016841	4.289341
C	-0.681618	-2.096527	1.097036
C	-0.882520	-1.123899	-0.082012
O	-0.359269	-3.257788	0.946039
N	0.041539	0.005475	-0.042175
H	-1.874326	-0.689656	0.064488
C	-0.920585	-1.861234	-1.420979
H	-0.355588	0.919149	-0.197472
H	-0.960919	-1.117412	-2.217160
H	-0.034046	-2.471250	-1.577011
O	-0.218162	-3.225328	5.502208
H	0.534989	-3.287141	6.104698
H	-1.270453	-3.428264	3.153773
S	-2.399578	-2.880076	-1.614159
H	-1.991118	-3.888283	-0.837663
C	1.407743	0.021377	-0.063184
O	2.020850	1.069459	-0.139881
C	2.164575	-1.285043	0.076653
H	1.633454	-2.122206	-0.371769
H	3.097280	-1.141648	-0.469155
C	2.452508	-1.668225	1.529658
H	3.059945	-2.578250	1.493696
H	1.542850	-1.929822	2.053296
C	3.218170	-0.646543	2.368044
H	3.994811	-0.149245	1.781211
N	3.905367	-1.379678	3.494689
H	3.189409	-1.927093	3.992074
H	4.647872	-1.991092	3.163083
C	2.486335	0.469339	3.131633
O	3.002960	0.948744	4.110259
O	1.320389	0.838684	2.640667
H	1.024823	1.616489	3.136142
H	4.271425	-0.678776	4.149458

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	1.438978
N1	C7	1.365965
N1	H2	1.004698
C3	C5	1.520218
C3	H18	1.092492
C3	H4	1.091601
C5	O16	1.327125
C5	O6	1.214059
C7	C8	1.541597
C7	O9	1.214593
C8	C12	1.529034
C8	N10	1.459780
C8	H11	1.092570
N10	C21	1.366458
N10	H13	1.008279
C12	S19	1.806316
C12	H14	1.090322
C12	H15	1.087390
O16	H17	0.966463
S19	H20	1.336513
C21	C23	1.516272
C21	O22	1.216659
C23	C26	1.530019
C23	H25	1.090141
C23	H24	1.088124
C26	C29	1.527404
C26	H27	1.094723
C26	H28	1.081715
C29	C34	1.537480
C29	N31	1.509654
C29	H30	1.093092
N31	H32	1.029393
N31	H38	1.026637
N31	H33	1.017400
C34	O36	1.317913
C34	O35	1.206001
O36	H37	0.968419

Total SCF energy

	Value	Units
Total Energy	-1406.21910003	Eh
Nuclear Repulsion	1920.65657968	Eh
Electronic Energy	-3326.87567971	Eh
One Electron Energy	-5725.13562424	Eh
Two Electron Energy	2398.25994453	Eh
Potential Energy	-2806.87106844	Eh
Kinetic Energy	1400.65196841	Eh
Virial Ratio	2.00397467
Dispersion correction	-0.082935602	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.82907	-3.43891	2.39016
y	-3.36362	3.01598	-0.34764
z	0.22048	2.92129	3.14177
μ [Debye]			10.07285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21910003	Eh
Final Single Point Energy	-1406.30794718
Nuclear Repulsion	1920.65657968	Eh
Zero point vibrational energy	0.31118355	Eh
Dispersion correction	-0.082935602	Eh


Total enthalpy	-1405.97172197	Eh
Final Gibbs free energy	-1406.03734647	Eh

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