/GSH GSH-H_cc_164_OptFreq

Title:	/GSH GSH-H_cc_164_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303343
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_164_OptFreq
N	-2.305350	-0.290226	-2.421095
H	-2.162457	-0.057446	-3.393113
C	-3.515009	0.231811	-1.823930
H	-4.212127	0.474524	-2.624471
C	-3.256132	1.477392	-0.995467
O	-2.172591	1.808027	-0.582810
C	-1.158196	-0.680146	-1.840249
C	-1.011970	-1.119768	-0.364751
O	-0.126435	-0.727984	-2.517394
N	-0.077548	-0.188590	0.247115
H	-0.526054	-2.090832	-0.447516
C	-2.221882	-1.341971	0.536941
H	-0.436962	0.755850	0.329038
H	-1.829164	-1.632380	1.509816
H	-2.809755	-0.437936	0.674950
O	-4.386411	2.135339	-0.748367
H	-4.186499	2.901556	-0.192498
H	-4.012994	-0.512599	-1.199954
S	-3.221056	-2.703364	-0.129540
H	-3.991131	-2.869528	0.950528
C	1.261195	-0.211516	0.004888
O	1.913877	0.825661	0.016526
C	1.949437	-1.555909	-0.220120
H	1.989121	-2.054853	0.751730
H	1.368880	-2.198764	-0.880127
C	3.368683	-1.378922	-0.752932
H	3.930817	-2.302828	-0.625069
H	3.874446	-0.603072	-0.179326
C	3.445502	-1.019479	-2.239161
H	4.462026	-0.690245	-2.467164
N	2.521254	0.104169	-2.593625
H	1.533282	-0.232454	-2.629663
H	2.562777	0.825597	-1.862947
C	3.123514	-2.148355	-3.213746
O	2.436287	-1.988393	-4.184693
O	3.727884	-3.284957	-2.874118
H	3.540549	-3.948044	-3.553853
H	2.739402	0.483861	-3.512066

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	1.446514
N1	C7	1.343645
N1	H2	1.009665
C3	C5	1.518170
C3	H18	1.091550
C3	H4	1.088921
C5	O16	1.330971
C5	O6	1.205681
C7	C8	1.546526
C7	O9	1.235048
C8	C12	1.525224
C8	N10	1.454172
C8	H11	1.089004
N10	C21	1.360673
N10	H13	1.013833
C12	S19	1.815471
C12	H14	1.088600
C12	H15	1.087162
O16	H17	0.967493
S19	H20	1.336852
C21	C23	1.526990
C21	O22	1.225506
C23	C26	1.526261
C23	H24	1.093166
C23	H25	1.088999
C26	C29	1.531005
C26	H28	1.089387
C26	H27	1.089011
C29	C34	1.525730
C29	N31	1.497486
C29	H30	1.092566
N31	H32	1.044367
N31	H33	1.027654
N31	H38	1.017491
C34	O36	1.331343
C34	O35	1.200253
O36	H37	0.967894

Total SCF energy

	Value	Units
Total Energy	-1406.23538110	Eh
Nuclear Repulsion	1904.90770119	Eh
Electronic Energy	-3311.14308229	Eh
One Electron Energy	-5694.04080792	Eh
Two Electron Energy	2382.89772563	Eh
Potential Energy	-2806.90533790	Eh
Kinetic Energy	1400.66995680	Eh
Virial Ratio	2.00397340
Dispersion correction	-0.082988792	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.77090	-3.86167	0.90923
y	-1.20643	1.37472	0.16829
z	3.43178	-3.96011	-0.52834
μ [Debye]			2.70694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2353811	Eh
Final Single Point Energy	-1406.32703186
Nuclear Repulsion	1904.90770119	Eh
Zero point vibrational energy	0.31191075	Eh
Dispersion correction	-0.082988792	Eh


Total enthalpy	-1405.98929281	Eh
Final Gibbs free energy	-1406.05431019	Eh

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