/GSH GSH-H_ct_207_OptFreq

Title:	/GSH GSH-H_ct_207_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302930
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_207_OptFreq
N	-0.776934	-3.236423	1.479737
H	-1.239533	-3.682927	0.698956
C	-0.500163	-4.024952	2.675201
H	-0.978497	-3.572777	3.546534
C	1.011207	-4.101386	2.877657
O	1.662191	-5.085655	2.590852
C	-0.588816	-1.905441	1.461457
C	-0.896194	-1.147902	0.154504
O	-0.150991	-1.290650	2.429478
N	0.010590	-0.026350	0.002495
H	-1.885279	-0.706709	0.309565
C	-0.961202	-2.000343	-1.123837
H	-0.377766	0.898163	0.102198
H	-0.104748	-2.670872	-1.192876
H	-0.943946	-1.318198	-1.971161
O	1.594234	-3.001451	3.320671
H	0.946989	-2.256052	3.306799
H	-0.880990	-5.031265	2.526404
S	-2.501394	-2.966759	-1.161118
H	-2.196547	-3.707670	-2.231852
C	1.374502	-0.025074	0.002651
O	2.002746	1.013136	-0.008804
C	2.110158	-1.364188	-0.068121
H	1.566554	-2.167611	0.425003
H	2.142472	-1.628966	-1.131523
C	3.514073	-1.219791	0.525278
H	3.448838	-1.163865	1.612681
H	3.953542	-0.277675	0.191254
C	4.459558	-2.376689	0.192836
H	5.418653	-2.249412	0.690710
N	4.689311	-2.459464	-1.295946
H	4.011290	-3.173660	-1.622534
H	4.532481	-1.566506	-1.761628
C	3.806375	-3.712081	0.552198
O	3.230231	-4.341608	-0.311805
O	3.898396	-3.973505	1.819499
H	3.195675	-4.618008	2.130119
H	5.627533	-2.786324	-1.522735

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	1.458600
N1	C7	1.344335
N1	H2	1.011426
C3	C5	1.526784
C3	H4	1.092010
C3	H18	1.086202
C5	O16	1.321378
C5	O6	1.214423
C7	C8	1.541581
C7	O9	1.227487
C8	C12	1.537868
C8	N10	1.450256
C8	H11	1.094068
N10	C21	1.363913
N10	H13	1.007713
C12	S19	1.818665
C12	H14	1.089903
C12	H15	1.087923
O16	H17	0.987288
S19	H20	1.337293
C21	C23	1.529518
C21	O22	1.213549
C23	C26	1.530996
C23	H25	1.096346
C23	H24	1.088194
C26	C29	1.530644
C26	H28	1.091919
C26	H27	1.090793
C29	C34	1.529399
C29	N31	1.508678
C29	H30	1.088091
N31	H32	1.037520
N31	H33	1.019230
N31	H38	1.019084
C34	O36	1.297252
C34	O35	1.214392
O36	H37	1.002839

Total SCF energy

	Value	Units
Total Energy	-1406.22011467	Eh
Nuclear Repulsion	1930.03889246	Eh
Electronic Energy	-3336.25900712	Eh
One Electron Energy	-5743.29732213	Eh
Two Electron Energy	2407.03831501	Eh
Potential Energy	-2806.83395731	Eh
Kinetic Energy	1400.61384264	Eh
Virial Ratio	2.00400272
Dispersion correction	-0.083622520	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.24412	-2.94982	2.29430
y	1.79747	-2.19340	-0.39593
z	-7.74308	4.91568	-2.82740
μ [Debye]			9.30964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22011467	Eh
Final Single Point Energy	-1406.31013652
Nuclear Repulsion	1930.03889246	Eh
Zero point vibrational energy	0.31090624	Eh
Dispersion correction	-0.083622520	Eh


Total enthalpy	-1405.97614496	Eh
Final Gibbs free energy	-1406.04037505	Eh

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