/GSH GSH-H_tt_062_OptFreq

Title:	/GSH GSH-H_tt_062_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302417
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_tt_062_OptFreq
N	-2.486150	0.115245	1.412279
H	-1.684696	-0.035666	2.002150
C	-3.537527	-0.867826	1.484773
H	-3.749721	-1.129961	2.521472
C	-3.143907	-2.125122	0.722376
O	-2.079901	-2.287352	0.171806
C	-2.259480	0.727434	0.214307
C	-0.818583	1.207290	0.012652
O	-3.111234	0.828474	-0.643415
N	-0.005769	-0.004047	-0.040490
H	-0.511388	1.787511	0.889865
C	-0.683171	2.145537	-1.187670
H	-0.483696	-0.893098	-0.117686
H	-1.412897	2.946986	-1.080242
H	0.312867	2.584690	-1.181808
O	-4.114568	-3.034912	0.741520
H	-3.822713	-3.810465	0.243557
H	-4.452797	-0.469603	1.048392
S	-0.874321	1.429265	-2.836939
H	-2.046324	0.818855	-2.627321
C	1.340064	0.041884	-0.022111
O	1.969307	1.089309	0.014300
C	2.061464	-1.304592	-0.042256
H	2.124292	-1.655515	0.990705
H	1.493020	-2.046969	-0.602499
C	3.483492	-1.129398	-0.571069
H	4.096857	-1.987109	-0.288387
H	3.886693	-0.236642	-0.085470
C	3.600587	-0.942658	-2.094198
H	3.602707	-1.902745	-2.609296
N	4.886942	-0.220431	-2.408306
H	4.565980	0.737840	-2.672508
H	5.513403	-0.178874	-1.606569
C	2.527781	-0.044314	-2.723554
O	2.812947	1.067739	-3.105932
O	1.370188	-0.640688	-2.780833
H	0.620956	0.009991	-2.949402
H	5.386872	-0.620192	-3.200324

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	1.441207
N1	C7	1.364292
N1	H2	1.006504
C3	C5	1.522163
C3	H4	1.090177
C3	H18	1.089371
C5	O16	1.330514
C5	O6	1.208948
C7	C8	1.532028
C7	O9	1.213005
C8	C12	1.529515
C8	N10	1.459736
C8	H11	1.095686
N10	C21	1.346742
N10	H13	1.012317
C12	S19	1.808223
C12	H14	1.089202
C12	H15	1.088569
O16	H17	0.966762
S19	H20	1.337958
C21	C23	1.527685
C21	O22	1.222445
C23	C26	1.527252
C23	H24	1.092750
C23	H25	1.090011
C26	C29	1.538995
C26	H28	1.093339
C26	H27	1.091693
C29	C34	1.534283
C29	N31	1.508305
C29	H30	1.089540
N31	H32	1.044559
N31	H38	1.018347
N31	H33	1.018314
C34	O36	1.303443
C34	O35	1.210039
O36	H37	1.006552

Total SCF energy

	Value	Units
Total Energy	-1406.23604047	Eh
Nuclear Repulsion	1904.52084904	Eh
Electronic Energy	-3310.75688951	Eh
One Electron Energy	-5694.53382887	Eh
Two Electron Energy	2383.77693936	Eh
Potential Energy	-2806.88940923	Eh
Kinetic Energy	1400.65336876	Eh
Virial Ratio	2.00398576
Dispersion correction	-0.082288573	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.62840	-7.70111	4.92729
y	-3.75540	1.57984	-2.17556
z	3.51057	-3.55406	-0.04349
μ [Debye]			13.69110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23604047	Eh
Final Single Point Energy	-1406.324962
Nuclear Repulsion	1904.52084904	Eh
Zero point vibrational energy	0.31052712	Eh
Dispersion correction	-0.082288573	Eh


Total enthalpy	-1405.99064109	Eh
Final Gibbs free energy	-1406.05529594	Eh

Report data

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