/GSH GSH-H_tt_303_OptFreq

Title:	/GSH GSH-H_tt_303_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302185
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_303_OptFreq
N	0.315918	2.215163	1.969663
H	1.164093	2.094350	1.428917
C	0.363916	2.868547	3.264419
H	1.379460	3.214505	3.437466
C	0.004452	1.874499	4.370012
O	0.851792	1.260601	4.991896
C	-0.856216	1.838984	1.428030
C	-0.744572	1.176523	0.044744
O	-1.931508	2.013398	1.992459
N	0.047383	-0.046665	0.100139
H	-0.214991	1.879453	-0.604641
C	-2.118874	0.881084	-0.553241
H	-0.485059	-0.903171	0.173092
H	-2.754240	1.758069	-0.455848
H	-2.005264	0.659027	-1.614525
O	-1.274460	1.686072	4.609783
H	-1.797734	2.058151	3.871241
H	-0.322645	3.717717	3.285952
S	-2.952666	-0.560622	0.154292
H	-3.201393	-0.017652	1.351027
C	1.387532	-0.061833	0.086570
O	2.070488	0.961279	0.118541
C	2.080404	-1.409758	0.017313
H	1.373117	-2.228808	-0.115364
H	2.706388	-1.366502	-0.876573
C	2.955058	-1.710209	1.244776
H	3.588825	-2.564560	0.984854
H	2.330152	-2.016000	2.084751
C	3.844539	-0.551612	1.701225
H	4.291459	0.003849	0.880252
N	4.996069	-1.128178	2.520049
H	4.631387	-1.597361	3.353160
H	5.536000	-1.805108	1.980157
C	3.203621	0.461226	2.670699
O	3.512559	1.621303	2.675004
O	2.400841	-0.152582	3.516093
H	1.941431	0.487123	4.145843
H	5.624878	-0.381693	2.825646

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	1.451071
N1	C7	1.344907
N1	H2	1.013115
C3	C5	1.529602
C3	H18	1.092208
C3	H4	1.086721
C5	O16	1.314766
C5	O6	1.217208
C7	C8	1.537790
C7	O9	1.226888
C8	C12	1.527605
C8	N10	1.458235
C8	H11	1.093740
N10	C21	1.340304
N10	H13	1.011147
C12	S19	1.809510
C12	H15	1.090202
C12	H14	1.087326
O16	H17	0.978623
S19	H20	1.337481
C21	C23	1.517159
C21	O22	1.230532
C23	C26	1.536866
C23	H25	1.092135
C23	H24	1.090276
C26	C29	1.530317
C26	H27	1.095051
C26	H28	1.090676
C29	C34	1.541589
C29	N31	1.526081
C29	H30	1.087323
N31	H32	1.023328
N31	H38	1.022756
N31	H33	1.020413
C34	O36	1.317538
C34	O35	1.200517
O36	H37	1.008397

Total SCF energy

	Value	Units
Total Energy	-1406.22773802	Eh
Nuclear Repulsion	1929.25496156	Eh
Electronic Energy	-3335.48269959	Eh
One Electron Energy	-5742.92303960	Eh
Two Electron Energy	2407.44034001	Eh
Potential Energy	-2806.85687480	Eh
Kinetic Energy	1400.62913677	Eh
Virial Ratio	2.00399720
Dispersion correction	-0.082514727	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.62971	-5.45149	5.17822
y	-7.09285	4.41779	-2.67506
z	-5.64560	4.96976	-0.67583
μ [Debye]			14.91380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22773802	Eh
Final Single Point Energy	-1406.31679985
Nuclear Repulsion	1929.25496156	Eh
Zero point vibrational energy	0.31178252	Eh
Dispersion correction	-0.082514727	Eh


Total enthalpy	-1405.98159582	Eh
Final Gibbs free energy	-1406.0457523	Eh

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