/GSH GSH-H_cc_329_OptFreq

Title:	/GSH GSH-H_cc_329_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303181
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_329_OptFreq
N	-1.829491	-2.365664	2.172107
H	-1.679913	-2.827366	3.061051
C	-3.208993	-2.270030	1.752764
H	-3.558103	-1.235608	1.684679
C	-4.070391	-2.972364	2.786782
O	-3.641410	-3.486019	3.782596
C	-0.746217	-1.802578	1.601198
C	-0.942211	-1.143731	0.223351
O	0.362479	-1.842202	2.101297
N	0.001852	-0.049893	0.042808
H	-1.919125	-0.663940	0.166903
C	-0.910001	-2.229891	-0.866628
H	-0.388378	0.877492	0.118558
H	-0.168323	-2.994922	-0.642228
H	-1.882882	-2.717440	-0.888744
O	-5.358242	-2.935813	2.436220
H	-5.871907	-3.386851	3.120395
H	-3.395309	-2.749990	0.788652
S	-0.583668	-1.459923	-2.474772
H	-0.902029	-2.531241	-3.210009
C	1.338008	-0.022995	-0.039861
O	1.891554	1.093388	-0.059715
C	2.162571	-1.284622	-0.135586
H	2.471182	-1.534385	0.881627
H	1.546216	-2.111832	-0.465744
C	3.367181	-1.164788	-1.080419
H	3.092832	-0.627998	-1.992784
H	3.654944	-2.171579	-1.384040
C	4.621258	-0.527379	-0.467425
H	4.860946	-1.014822	0.478233
N	4.427184	0.929949	-0.223726
H	4.808963	1.435052	-1.029741
H	4.929933	1.250888	0.599408
C	5.806266	-0.656763	-1.418825
O	6.255937	0.283342	-2.019187
O	6.236339	-1.909358	-1.507034
H	6.969118	-1.948029	-2.138741
H	3.351187	1.113490	-0.118685

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	1.444998
N1	C7	1.347771
N1	H2	1.012800
C3	C5	1.518049
C3	H4	1.093866
C3	H18	1.092972
C5	O16	1.335212
C5	O6	1.199797
C7	C8	1.539791
C7	O9	1.216912
C8	C12	1.539102
C8	N10	1.456136
C8	H11	1.089838
N10	C21	1.338981
N10	H13	1.008990
C12	S19	1.812587
C12	H14	1.088905
C12	H15	1.088435
O16	H17	0.967152
S19	H20	1.337778
C21	C23	1.510222
C21	O22	1.246242
C23	C26	1.535628
C23	H24	1.091945
C23	H25	1.083132
C26	C29	1.534523
C26	H27	1.093536
C26	H28	1.090239
C29	C34	1.525171
C29	N31	1.490255
C29	H30	1.090560
N31	H38	1.096581
N31	H32	1.024961
N31	H33	1.016518
C34	O36	1.327305
C34	O35	1.202679
O36	H37	0.968253

Total SCF energy

	Value	Units
Total Energy	-1406.24173478	Eh
Nuclear Repulsion	1758.24140363	Eh
Electronic Energy	-3164.48313841	Eh
One Electron Energy	-5401.15645404	Eh
Two Electron Energy	2236.67331563	Eh
Potential Energy	-2806.88311299	Eh
Kinetic Energy	1400.64137821	Eh
Virial Ratio	2.00399842
Dispersion correction	-0.078126943	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.23481	-1.52967	1.70514
y	-0.37517	0.87232	0.49715
z	-3.59759	2.73759	-0.86000
μ [Debye]			5.01596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24173478	Eh
Final Single Point Energy	-1406.32442117
Nuclear Repulsion	1758.24140363	Eh
Zero point vibrational energy	0.30959991	Eh
Dispersion correction	-0.078126943	Eh


Total enthalpy	-1405.99137412	Eh
Final Gibbs free energy	-1406.05802719	Eh

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