/GSH GSH-H_cc_332_OptFreq

Title:	/GSH GSH-H_cc_332_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303178
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_332_OptFreq
N	-1.577319	-1.283720	-2.419939
H	-1.491497	-1.829110	-3.265796
C	-1.951197	0.102584	-2.605841
H	-2.816455	0.154077	-3.268743
C	-0.806026	0.858040	-3.264789
O	-0.295534	0.490579	-4.298030
C	-0.910441	-1.845395	-1.371228
C	-0.880996	-1.155775	0.006502
O	-0.316082	-2.898574	-1.494808
N	-0.006591	0.015921	-0.008308
H	-0.427864	-1.911707	0.644090
C	-2.235358	-0.813015	0.627532
H	-0.424959	0.932289	-0.095048
H	-2.083200	-0.514007	1.664726
H	-2.723977	0.023196	0.128495
O	-0.392233	1.909307	-2.564187
H	0.395799	2.285505	-2.990113
H	-2.225210	0.575060	-1.669893
S	-3.408043	-2.180352	0.523085
H	-2.773015	-2.997985	1.371197
C	1.331947	0.039891	0.008195
O	1.924439	1.130059	-0.045874
C	2.145587	-1.234414	0.116278
H	2.829885	-1.056167	0.949493
H	1.535550	-2.095083	0.377762
C	2.940557	-1.629176	-1.148298
H	2.285522	-2.167301	-1.832472
H	3.706234	-2.340139	-0.833769
C	3.613286	-0.514236	-1.966649
H	4.415267	-0.955727	-2.562097
N	4.195285	0.562442	-1.109998
H	3.374142	0.932874	-0.509932
H	4.959964	0.224098	-0.532026
C	2.676606	0.190033	-2.948790
O	2.594576	1.393193	-3.012755
O	2.020918	-0.677446	-3.687325
H	1.341014	-0.212830	-4.222942
H	4.516421	1.336883	-1.691192

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	1.447820
N1	C7	1.363818
N1	H2	1.010094
C3	C5	1.521954
C3	H4	1.091220
C3	H18	1.083658
C5	O16	1.329372
C5	O6	1.209635
C7	C8	1.540968
C7	O9	1.215615
C8	C12	1.528875
C8	N10	1.462079
C8	H11	1.087787
N10	C21	1.338854
N10	H13	1.011082
C12	S19	1.804359
C12	H14	1.090105
C12	H15	1.089511
O16	H17	0.971562
S19	H20	1.338312
C21	C23	1.515766
C21	O22	1.241949
C23	C26	1.544981
C23	H24	1.092833
C23	H25	1.086863
C26	C29	1.537971
C26	H28	1.091173
C26	H27	1.089378
C29	C34	1.529041
C29	N31	1.493924
C29	H30	1.092083
N31	H32	1.082393
N31	H38	1.020134
N31	H33	1.016495
C34	O36	1.314489
C34	O35	1.207648
O36	H37	0.982356

Total SCF energy

	Value	Units
Total Energy	-1406.22771141	Eh
Nuclear Repulsion	1965.72668857	Eh
Electronic Energy	-3371.95439997	Eh
One Electron Energy	-5814.36467954	Eh
Two Electron Energy	2442.41027957	Eh
Potential Energy	-2806.86457323	Eh
Kinetic Energy	1400.63686182	Eh
Virial Ratio	2.00399165
Dispersion correction	-0.084554208	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.11170	-4.90144	3.21026
y	-1.23964	2.10962	0.86999
z	6.94383	-5.85518	1.08865
μ [Debye]			8.89551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22771141	Eh
Final Single Point Energy	-1406.31912027
Nuclear Repulsion	1965.72668857	Eh
Zero point vibrational energy	0.31079118	Eh
Dispersion correction	-0.084554208	Eh


Total enthalpy	-1405.98457483	Eh
Final Gibbs free energy	-1406.04894163	Eh

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