/GSH GSH-H_ct_105_OptFreq

Title:	/GSH GSH-H_ct_105_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303028
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_105_OptFreq
N	-1.382520	-1.944357	-2.716880
H	-1.780400	-2.715838	-2.210593
C	-1.431490	-1.960138	-4.160523
H	-2.091901	-2.759457	-4.493827
C	-0.070555	-2.145163	-4.812106
O	0.994509	-2.130200	-4.246968
C	-0.801726	-0.930716	-2.051219
C	-0.830179	-1.004249	-0.510778
O	-0.258653	-0.000840	-2.633450
N	-0.014923	0.062498	0.022930
H	-0.410748	-1.966897	-0.209185
C	-2.259665	-0.919547	0.038963
H	-0.404618	0.983468	-0.140800
H	-2.862286	-1.736165	-0.358634
H	-2.236614	-1.032041	1.121076
O	-0.215234	-2.307204	-6.126675
H	0.657281	-2.415779	-6.527941
H	-1.840447	-1.019163	-4.536059
S	-3.119031	0.611922	-0.402326
H	-2.752605	1.323351	0.669183
C	1.343049	0.069144	-0.035763
O	1.963314	1.122706	-0.149149
C	2.098240	-1.244117	0.024739
H	3.010681	-1.031214	0.583219
H	1.543439	-2.001456	0.578401
C	2.458343	-1.804740	-1.358674
H	1.576339	-2.113813	-1.920318
H	3.059769	-2.703075	-1.221546
C	3.289792	-0.876978	-2.240858
H	4.133574	-0.473933	-1.673169
N	2.511351	0.310224	-2.724407
H	1.551183	0.047983	-3.003955
H	2.406690	0.974896	-1.940706
C	3.895109	-1.634999	-3.421477
O	4.243877	-2.773845	-3.367094
O	4.054917	-0.833909	-4.492654
H	4.500933	-1.339064	-5.185999
H	2.982737	0.748949	-3.513538

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	1.444560
N1	C7	1.344580
N1	H2	1.004897
C3	C5	1.520177
C3	H18	1.092569
C3	H4	1.089103
C5	O16	1.332397
C5	O6	1.205805
C7	C8	1.542458
C7	O9	1.224169
C8	C12	1.533890
C8	N10	1.444796
C8	H11	1.092507
N10	C21	1.359256
N10	H13	1.013339
C12	S19	1.810702
C12	H14	1.090000
C12	H15	1.088189
O16	H17	0.966481
S19	H20	1.337360
C21	C23	1.516123
C21	O22	1.227835
C23	C26	1.535514
C23	H24	1.090769
C23	H25	1.089912
C26	C29	1.526531
C26	H27	1.090367
C26	H28	1.089735
C29	C34	1.528027
C29	N31	1.499746
C29	H30	1.093931
N31	H32	1.033847
N31	H33	1.032923
N31	H38	1.018534
C34	O36	1.347109
C34	O35	1.192295
O36	H37	0.966871

Total SCF energy

	Value	Units
Total Energy	-1406.24943818	Eh
Nuclear Repulsion	1903.74187411	Eh
Electronic Energy	-3309.99131229	Eh
One Electron Energy	-5691.13212678	Eh
Two Electron Energy	2381.14081449	Eh
Potential Energy	-2806.93067827	Eh
Kinetic Energy	1400.68124009	Eh
Virial Ratio	2.00397535
Dispersion correction	-0.083422616	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.07339	0.18170	0.25510
y	-2.64879	1.88081	-0.76797
z	5.29970	-6.00492	-0.70522
μ [Debye]			2.72838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24943818	Eh
Final Single Point Energy	-1406.33672736
Nuclear Repulsion	1903.74187411	Eh
Zero point vibrational energy	0.31111691	Eh
Dispersion correction	-0.083422616	Eh


Total enthalpy	-1406.00144671	Eh
Final Gibbs free energy	-1406.06709486	Eh

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