/GSH GSH-H_tc_115_OptFreq

Title:	/GSH GSH-H_tc_115_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302728
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_tc_115_OptFreq
N	-2.781189	-0.233858	-0.751886
H	-3.782289	-0.337256	-0.674931
C	-2.178079	-0.893911	-1.891500
H	-2.902831	-0.952632	-2.702195
C	-1.674829	-2.291519	-1.567079
O	-1.033788	-2.570871	-0.577766
C	-2.356938	0.835532	-0.009064
C	-0.867017	1.177902	0.151889
O	-3.147155	1.524963	0.596019
N	-0.003301	0.012403	-0.036271
H	-0.795568	1.481673	1.199632
C	-0.537923	2.442524	-0.649052
H	-0.446275	-0.905061	0.001981
H	-1.271570	3.183203	-0.336822
H	0.456878	2.794070	-0.401117
O	-1.981725	-3.174277	-2.511119
H	-1.611284	-4.033651	-2.265254
H	-1.326397	-0.334545	-2.276191
S	-0.697825	2.239073	-2.452460
H	-1.141843	3.471981	-2.713869
C	1.321892	0.021290	-0.024619
O	1.994296	1.074193	-0.021394
C	2.039697	-1.317427	0.001297
H	2.718413	-1.250828	0.854835
H	1.341011	-2.125567	0.209428
C	2.836306	-1.680257	-1.276562
H	2.213773	-2.295230	-1.924236
H	3.695710	-2.291267	-0.993812
C	3.308391	-0.523863	-2.153533
H	3.954365	-0.904454	-2.947914
N	4.080883	0.491892	-1.367968
H	3.373434	0.859829	-0.630532
H	4.900847	0.081742	-0.927843
C	2.114357	0.165105	-2.821962
O	1.099980	-0.425961	-3.067022
O	2.348386	1.448245	-3.080323
H	1.492080	1.885192	-3.276432
H	4.367916	1.270369	-1.958784

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	1.448493
N1	C7	1.369441
N1	H2	1.009363
C3	C5	1.520466
C3	H18	1.089146
C3	H4	1.089009
C5	O16	1.328404
C5	O6	1.211491
C7	C8	1.537201
C7	O9	1.210737
C8	C12	1.532670
C8	N10	1.462805
C8	H11	1.093228
N10	C21	1.325274
N10	H13	1.019524
C12	S19	1.821879
C12	H14	1.088270
C12	H15	1.083829
O16	H17	0.967574
S19	H20	1.336244
C21	C23	1.519236
C21	O22	1.249297
C23	C26	1.548921
C23	H24	1.092528
C23	H25	1.088380
C26	C29	1.526168
C26	H28	1.091722
C26	H27	1.088678
C29	C34	1.532055
C29	N31	1.498537
C29	H30	1.092325
N31	H32	1.086128
N31	H38	1.018567
N31	H33	1.016993
C34	O36	1.329650
C34	O35	1.199322
O36	H37	0.981143

Total SCF energy

	Value	Units
Total Energy	-1406.22887966	Eh
Nuclear Repulsion	1986.21539026	Eh
Electronic Energy	-3392.44426992	Eh
One Electron Energy	-5856.25794935	Eh
Two Electron Energy	2463.81367943	Eh
Potential Energy	-2806.89178232	Eh
Kinetic Energy	1400.66290265	Eh
Virial Ratio	2.00397382
Dispersion correction	-0.086360572	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.68459	-7.48921	4.19537
y	-1.37412	0.58440	-0.78972
z	1.09788	-1.94671	-0.84883
μ [Debye]			11.06349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22887966	Eh
Final Single Point Energy	-1406.32157849
Nuclear Repulsion	1986.21539026	Eh
Zero point vibrational energy	0.31113131	Eh
Dispersion correction	-0.086360572	Eh


Total enthalpy	-1405.98742682	Eh
Final Gibbs free energy	-1406.05166773	Eh

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