/GSH GSH-H_ct_120_OptFreq

Title:	/GSH GSH-H_ct_120_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303013
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_120_OptFreq
N	-1.131994	-3.389432	-0.811128
H	-1.782896	-3.488081	-0.050745
C	-1.134531	-4.403152	-1.843133
H	-0.152311	-4.456733	-2.309141
C	-2.140884	-4.183930	-2.964237
O	-2.158434	-4.847118	-3.959473
C	-0.609515	-2.165874	-1.067795
C	-0.931409	-1.101639	-0.005972
O	0.060168	-1.915267	-2.047729
N	-0.038021	0.037857	-0.106931
H	-0.861013	-1.548927	0.991546
C	-2.367281	-0.618684	-0.241580
H	-0.476445	0.947294	-0.176420
H	-2.432892	-0.183095	-1.239122
H	-3.045761	-1.467956	-0.194974
O	-3.017815	-3.192046	-2.705552
H	-3.612291	-3.141369	-3.466399
H	-1.345713	-5.375260	-1.397313
S	-2.803277	0.613060	1.018372
H	-3.888496	1.087875	0.398687
C	1.290343	0.061113	-0.105813
O	1.890177	1.149775	-0.222002
C	2.103720	-1.198345	0.098401
H	2.669542	-1.030788	1.020702
H	1.479435	-2.068837	0.284051
C	3.051432	-1.541693	-1.067181
H	2.461949	-1.901738	-1.910095
H	3.690554	-2.361863	-0.735941
C	3.937691	-0.414709	-1.610245
H	4.846407	-0.845317	-2.037473
N	4.340238	0.555578	-0.543408
H	4.914212	1.302954	-0.929058
H	4.841259	0.102096	0.215790
C	3.278303	0.367906	-2.751249
O	2.471237	-0.094241	-3.494967
O	3.795287	1.607919	-2.839647
H	3.385596	2.060882	-3.589553
H	3.383629	0.966850	-0.212742

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	1.446606
N1	C7	1.354975
N1	H2	1.005777
C3	C5	1.522392
C3	H18	1.090113
C3	H4	1.088481
C5	O16	1.348985
C5	O6	1.196086
C7	C8	1.537426
C7	O9	1.213075
C8	C12	1.533129
C8	N10	1.451477
C8	H11	1.095474
N10	C21	1.328568
N10	H13	1.011988
C12	S19	1.815149
C12	H14	1.090474
C12	H15	1.088012
O16	H17	0.966881
S19	H20	1.336847
C21	C23	1.513116
C21	O22	1.248393
C23	C26	1.540983
C23	H24	1.094929
C23	H25	1.087177
C26	C29	1.533123
C26	H28	1.091273
C26	H27	1.089783
C29	C34	1.532700
C29	N31	1.497211
C29	H30	1.092571
N31	H38	1.092513
N31	H32	1.018206
N31	H33	1.016390
C34	O36	1.346372
C34	O35	1.190820
O36	H37	0.967151

Total SCF energy

	Value	Units
Total Energy	-1406.23363011	Eh
Nuclear Repulsion	1833.33749811	Eh
Electronic Energy	-3239.57112822	Eh
One Electron Energy	-5551.50499560	Eh
Two Electron Energy	2311.93386738	Eh
Potential Energy	-2806.86331214	Eh
Kinetic Energy	1400.62968202	Eh
Virial Ratio	2.00400102
Dispersion correction	-0.079858597	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.11206	-4.94685	3.16521
y	-1.49818	2.53455	1.03638
z	6.60602	-4.57229	2.03373
μ [Debye]			9.91909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23363011	Eh
Final Single Point Energy	-1406.31840072
Nuclear Repulsion	1833.33749811	Eh
Zero point vibrational energy	0.30957143	Eh
Dispersion correction	-0.079858597	Eh


Total enthalpy	-1405.9848304	Eh
Final Gibbs free energy	-1406.05123043	Eh

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