/GSH GSH-H_cc_030_OptFreq

Title:	/GSH GSH-H_cc_030_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303475
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_030_OptFreq
N	-1.817863	-1.250579	-2.496667
H	-2.620230	-1.056906	-3.078467
C	-0.901237	-2.280936	-2.934767
H	-0.819857	-3.113162	-2.235021
C	0.498923	-1.745965	-3.213582
O	1.475620	-2.458915	-3.279322
C	-1.984794	-0.806148	-1.198544
C	-0.919070	-1.170480	-0.152330
O	-2.900781	-0.076576	-0.906226
N	-0.022951	-0.024864	-0.053768
H	-0.344752	-2.034293	-0.471169
C	-1.601382	-1.517782	1.167149
H	-0.450761	0.886520	0.046189
H	-0.845012	-1.741643	1.919831
H	-2.201822	-0.682343	1.521242
O	0.609950	-0.432562	-3.376121
H	-0.259274	-0.019912	-3.242611
H	-1.265343	-2.703863	-3.873389
S	-2.627427	-2.996095	0.984586
H	-3.716861	-2.370949	0.524390
C	1.326667	-0.023032	-0.040418
O	1.947452	1.037094	-0.012830
C	2.065167	-1.352874	-0.058317
H	2.012658	-1.777613	0.947872
H	1.588154	-2.070313	-0.724013
C	3.519135	-1.147710	-0.468302
H	4.035773	-2.110444	-0.462723
H	4.023260	-0.527699	0.271396
C	3.643314	-0.488410	-1.852494
H	2.679535	-0.103847	-2.184385
N	4.073672	-1.449255	-2.916675
H	4.702150	-2.160925	-2.548119
H	3.238590	-1.904457	-3.325163
C	4.625708	0.688963	-1.910760
O	5.518415	0.686422	-2.720226
O	4.392716	1.659379	-1.060043
H	3.556619	1.509488	-0.560997
H	4.616249	-0.906651	-3.603483

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	1.446987
N1	C7	1.382211
N1	H2	1.009848
C3	C5	1.524592
C3	H18	1.091994
C3	H4	1.090352
C5	O16	1.328071
C5	O6	1.211015
C7	C8	1.537228
C7	O9	1.206962
C8	C12	1.525514
C8	N10	1.457800
C8	H11	1.085206
N10	C21	1.349685
N10	H13	1.011748
C12	S19	1.808731
C12	H14	1.090293
C12	H15	1.088057
O16	H17	0.971419
S19	H20	1.337705
C21	C23	1.521244
C21	O22	1.228821
C23	C26	1.524534
C23	H24	1.093424
C23	H25	1.088766
C26	C29	1.538208
C26	H27	1.092613
C26	H28	1.088903
C29	C34	1.534503
C29	N31	1.496968
C29	H30	1.089454
N31	H33	1.035101
N31	H38	1.029813
N31	H32	1.018475
C34	O36	1.311378
C34	O35	1.205059
O36	H37	0.985176

Total SCF energy

	Value	Units
Total Energy	-1406.23108321	Eh
Nuclear Repulsion	1898.69722846	Eh
Electronic Energy	-3304.92831167	Eh
One Electron Energy	-5678.93587372	Eh
Two Electron Energy	2374.00756205	Eh
Potential Energy	-2806.87112285	Eh
Kinetic Energy	1400.64003963	Eh
Virial Ratio	2.00399178
Dispersion correction	-0.083438266	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.48290	-1.87283	0.61007
y	-6.60212	4.47487	-2.12725
z	0.68401	-2.12967	-1.44566
μ [Debye]			6.71886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23108321	Eh
Final Single Point Energy	-1406.32045324
Nuclear Repulsion	1898.69722846	Eh
Zero point vibrational energy	0.3117175	Eh
Dispersion correction	-0.083438266	Eh


Total enthalpy	-1405.98491243	Eh
Final Gibbs free energy	-1406.04971237	Eh

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