/GSH GSH-H_cc_024_OptFreq

Title:	/GSH GSH-H_cc_024_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303481
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_024_OptFreq
N	-2.386148	-1.551557	-2.089088
H	-3.048476	-1.160504	-2.741971
C	-1.637698	-2.707243	-2.514276
H	-1.514565	-3.440893	-1.715368
C	-0.261884	-2.349498	-3.057347
O	0.068463	-1.209245	-3.314141
C	-1.960639	-0.648267	-1.162153
C	-0.915048	-1.095362	-0.125454
O	-2.425296	0.467588	-1.070531
N	0.004084	0.018944	0.028087
H	-0.360280	-1.974376	-0.438791
C	-1.660039	-1.420087	1.176673
H	-0.431089	0.933788	-0.010318
H	-2.264550	-0.566090	1.479095
H	-2.341268	-2.254337	1.000325
O	0.525288	-3.402569	-3.171281
H	1.424781	-3.114011	-3.421295
H	-2.189527	-3.218065	-3.305004
S	-0.575546	-1.926306	2.529113
H	-0.214998	-0.698244	2.917685
C	1.335742	0.005670	0.024344
O	1.961494	1.082584	0.055476
C	2.060331	-1.326654	0.007581
H	1.826696	-1.830508	0.948388
H	1.643559	-1.965370	-0.772273
C	3.582014	-1.245890	-0.156657
H	3.968935	-2.264009	-0.130417
H	4.031801	-0.712571	0.683800
C	4.078234	-0.605647	-1.470184
H	5.084242	-0.951723	-1.703656
N	4.098133	0.885557	-1.325592
H	3.224860	1.130786	-0.719338
H	4.940579	1.192998	-0.845919
C	3.141783	-1.028718	-2.592151
O	3.056336	-2.185364	-2.925187
O	2.398896	-0.035635	-3.044301
H	1.591205	-0.409346	-3.477754
H	4.033741	1.360748	-2.223674

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	1.441032
N1	C7	1.362424
N1	H2	1.008889
C3	C5	1.521766
C3	H4	1.091631
C3	H18	1.091194
C5	O16	1.319689
C5	O6	1.214598
C7	C8	1.538798
C7	O9	1.212202
C8	C12	1.534924
C8	N10	1.452603
C8	H11	1.085640
N10	C21	1.331729
N10	H13	1.013800
C12	S19	1.805956
C12	H15	1.091396
C12	H14	1.089130
O16	H17	0.977170
S19	H20	1.337580
C21	C23	1.516706
C21	O22	1.245905
C23	C26	1.532650
C23	H24	1.092507
C23	H25	1.090793
C26	C29	1.543210
C26	H28	1.092294
C26	H27	1.089478
C29	C34	1.521427
C29	N31	1.498330
C29	H30	1.089188
N31	H32	1.091003
N31	H38	1.018088
N31	H33	1.017016
C34	O36	1.320051
C34	O35	1.206667
O36	H37	0.989902

Total SCF energy

	Value	Units
Total Energy	-1406.24581715	Eh
Nuclear Repulsion	1956.06841790	Eh
Electronic Energy	-3362.31423505	Eh
One Electron Energy	-5794.95790892	Eh
Two Electron Energy	2432.64367387	Eh
Potential Energy	-2806.89502792	Eh
Kinetic Energy	1400.64921077	Eh
Virial Ratio	2.00399572
Dispersion correction	-0.084657672	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.88519	-3.82770	3.05748
y	-0.87413	1.12438	0.25024
z	3.45765	-3.99128	-0.53362
μ [Debye]			7.91458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24581715	Eh
Final Single Point Energy	-1406.33710036
Nuclear Repulsion	1956.0684179	Eh
Zero point vibrational energy	0.31061736	Eh
Dispersion correction	-0.084657672	Eh


Total enthalpy	-1406.00399016	Eh
Final Gibbs free energy	-1406.06770751	Eh

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