/GSH GSH-H_ct_281_OptFreq

Title:	/GSH GSH-H_ct_281_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302860
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_281_OptFreq
N	-0.734572	-1.487583	-2.384718
H	-0.596413	-0.492738	-2.433775
C	-0.949569	-2.223529	-3.627183
H	-0.477132	-1.682050	-4.442154
C	-2.440648	-2.366954	-3.958563
O	-2.938293	-1.833909	-4.905995
C	-0.932393	-2.062663	-1.184576
C	-0.792595	-1.173530	0.054413
O	-1.243921	-3.236102	-1.042663
N	0.049595	-0.000257	-0.146103
H	-0.378250	-1.809578	0.839065
C	-2.197676	-0.737721	0.475656
H	-0.384482	0.908134	-0.040144
H	-2.660375	-0.151156	-0.320448
H	-2.791061	-1.634472	0.641051
O	-3.147750	-3.113192	-3.099785
H	-2.575234	-3.469398	-2.399775
H	-0.491269	-3.209525	-3.530434
S	-2.074412	0.248087	1.993553
H	-3.360742	0.608258	2.046264
C	1.388620	0.017111	-0.172984
O	1.990234	1.098474	-0.249110
C	2.120104	-1.308332	-0.093806
H	2.059899	-1.657337	0.943075
H	1.583468	-2.051316	-0.685074
C	3.575722	-1.283845	-0.571905
H	3.644710	-0.821927	-1.560924
H	3.897177	-2.319494	-0.687372
C	4.592992	-0.615594	0.364142
H	4.432442	-0.935087	1.394514
N	4.494748	0.871867	0.298457
H	4.767938	1.313795	1.173267
H	5.150276	1.197484	-0.419852
C	6.017207	-0.968765	-0.061215
O	6.739323	-0.171124	-0.596944
O	6.313239	-2.231722	0.210740
H	7.212209	-2.423931	-0.094830
H	3.475834	1.120417	0.051349

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	1.459986
N1	C7	1.345433
N1	H2	1.005590
C3	C5	1.534177
C3	H18	1.091599
C3	H4	1.086542
C5	O16	1.339539
C5	O6	1.195581
C7	C8	1.531403
C7	O9	1.222354
C8	C12	1.530238
C8	N10	1.458102
C8	H11	1.091750
N10	C21	1.339407
N10	H13	1.012336
C12	S19	1.814118
C12	H14	1.091756
C12	H15	1.087945
O16	H17	0.971942
S19	H20	1.336842
C21	C23	1.515961
C21	O22	1.239791
C23	C26	1.532319
C23	H24	1.095697
C23	H25	1.090688
C26	C29	1.535442
C26	H27	1.093749
C26	H28	1.090520
C29	C34	1.527759
C29	N31	1.492148
C29	H30	1.090651
N31	H38	1.077509
N31	H33	1.025530
N31	H32	1.017460
C34	O36	1.325389
C34	O35	1.201952
O36	H37	0.968744

Total SCF energy

	Value	Units
Total Energy	-1406.23485824	Eh
Nuclear Repulsion	1761.55103281	Eh
Electronic Energy	-3167.78589105	Eh
One Electron Energy	-5406.07613384	Eh
Two Electron Energy	2238.29024279	Eh
Potential Energy	-2806.85938549	Eh
Kinetic Energy	1400.62452725	Eh
Virial Ratio	2.00400559
Dispersion correction	-0.077435750	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.13782	-2.01814	5.11968
y	1.18916	0.20495	1.39411
z	3.90501	-1.39735	2.50766
μ [Debye]			14.91735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23485824	Eh
Final Single Point Energy	-1406.31768166
Nuclear Repulsion	1761.55103281	Eh
Zero point vibrational energy	0.30985784	Eh
Dispersion correction	-0.077435750	Eh


Total enthalpy	-1405.98357925	Eh
Final Gibbs free energy	-1406.05018565	Eh

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