/GSH GSH-H_cc_073_OptFreq

Title:	/GSH GSH-H_cc_073_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303432
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_cc_073_OptFreq
N	-2.516977	-1.523907	-1.920542
H	-3.206048	-1.126625	-2.541171
C	-1.815021	-2.696796	-2.378512
H	-1.666314	-3.430766	-1.584366
C	-0.461544	-2.367219	-2.992472
O	-0.135460	-1.238434	-3.300093
C	-2.003750	-0.605621	-1.050638
C	-0.909637	-1.069222	-0.077275
O	-2.430630	0.525949	-0.971904
N	0.016592	0.037679	0.061543
H	-0.375189	-1.929690	-0.470531
C	-1.548970	-1.493558	1.259015
H	-0.420977	0.950679	0.108363
H	-2.321301	-2.240113	1.067419
H	-0.785244	-1.968986	1.877018
O	0.315660	-3.428453	-3.103631
H	1.204630	-3.152756	-3.400414
H	-2.416715	-3.197468	-3.138852
S	-2.193181	-0.148484	2.272822
H	-3.150192	0.257322	1.430801
C	1.343915	0.019885	0.033309
O	1.983391	1.089003	0.053793
C	2.064514	-1.317728	0.010616
H	1.909317	-1.786864	0.985884
H	1.603733	-1.986569	-0.716691
C	3.573060	-1.239167	-0.254621
H	3.964769	-2.255662	-0.240412
H	4.074751	-0.691521	0.545950
C	3.975406	-0.614909	-1.607202
H	4.963605	-0.964013	-1.903847
N	4.004922	0.878209	-1.484297
H	3.183894	1.132502	-0.811660
H	4.883689	1.193417	-1.080872
C	2.968564	-1.055156	-2.660330
O	2.861599	-2.218032	-2.965101
O	2.202224	-0.069014	-3.085548
H	1.376527	-0.447579	-3.482008
H	3.864629	1.340471	-2.380609

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	1.441578
N1	C7	1.365058
N1	H2	1.008877
C3	C5	1.522323
C3	H4	1.091556
C3	H18	1.091249
C5	O16	1.320083
C5	O6	1.214544
C7	C8	1.536048
C7	O9	1.211972
C8	C12	1.540934
C8	N10	1.449966
C8	H11	1.086596
N10	C21	1.327742
N10	H13	1.013522
C12	S19	1.803340
C12	H15	1.091438
C12	H14	1.091123
O16	H17	0.976912
S19	H20	1.337740
C21	C23	1.519535
C21	O22	1.245938
C23	C26	1.533699
C23	H24	1.093308
C23	H25	1.090249
C26	C29	1.543067
C26	H28	1.092027
C26	H27	1.089449
C29	C34	1.522047
C29	N31	1.498459
C29	H30	1.089224
N31	H32	1.091418
N31	H38	1.018206
N31	H33	1.017025
C34	O36	1.319304
C34	O35	1.206900
O36	H37	0.991094

Total SCF energy

	Value	Units
Total Energy	-1406.24150699	Eh
Nuclear Repulsion	1949.02403868	Eh
Electronic Energy	-3355.26554568	Eh
One Electron Energy	-5780.97045544	Eh
Two Electron Energy	2425.70490976	Eh
Potential Energy	-2806.88536613	Eh
Kinetic Energy	1400.64385914	Eh
Virial Ratio	2.00399648
Dispersion correction	-0.084571776	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.61095	-5.14449	3.46646
y	-4.35076	3.77021	-0.58055
z	2.58773	-3.45432	-0.86659
μ [Debye]			9.20130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24150699	Eh
Final Single Point Energy	-1406.33268798
Nuclear Repulsion	1949.02403868	Eh
Zero point vibrational energy	0.31048737	Eh
Dispersion correction	-0.084571776	Eh


Total enthalpy	-1405.99962746	Eh
Final Gibbs free energy	-1406.06336707	Eh

Report data

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