/GSH GSH-H_cc_147_OptFreq

Title:	/GSH GSH-H_cc_147_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303359
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_147_OptFreq
N	-2.055443	-1.837113	-2.213147
H	-2.610539	-1.560605	-3.007608
C	-1.621560	-3.215022	-2.117393
H	-1.749136	-3.599278	-1.107529
C	-0.171325	-3.402520	-2.533423
O	0.685352	-3.854252	-1.802156
C	-1.834400	-0.840320	-1.314746
C	-0.959383	-1.123067	-0.082820
O	-2.302151	0.271039	-1.457305
N	0.014216	-0.047469	0.006533
H	-0.445431	-2.075308	-0.167115
C	-1.839969	-1.133479	1.171391
H	-0.374193	0.885872	-0.037939
H	-1.213170	-1.309377	2.045941
H	-2.318621	-0.162331	1.291235
O	0.064796	-2.995033	-3.774738
H	1.010051	-3.104745	-3.978619
H	-2.243838	-3.814625	-2.783083
S	-3.091112	-2.438459	1.165017
H	-3.970671	-1.814787	0.372374
C	1.366679	-0.087284	0.015878
O	2.050490	0.918699	0.053034
C	2.079230	-1.433166	-0.099231
H	2.850259	-1.405197	0.676763
H	1.448713	-2.303673	0.067402
C	2.688147	-1.485563	-1.502953
H	3.320355	-0.606635	-1.664207
H	1.895958	-1.442447	-2.249512
C	3.471993	-2.764072	-1.769925
H	2.879893	-3.632735	-1.476018
N	4.734888	-2.766055	-0.937606
H	5.333184	-1.975835	-1.187397
H	4.493951	-2.681251	0.051200
C	3.812015	-2.922111	-3.243683
O	2.976495	-2.968455	-4.099279
O	5.131458	-3.001255	-3.458614
H	5.298116	-3.099169	-4.408563
H	5.281337	-3.617378	-1.073718

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	1.447776
N1	C7	1.359993
N1	H2	1.007847
C3	C5	1.520335
C3	H18	1.090824
C3	H4	1.088004
C5	O16	1.327653
C5	O6	1.213552
C7	C8	1.537284
C7	O9	1.214180
C8	C12	1.532509
C8	N10	1.453544
C8	H11	1.085364
N10	C21	1.353081
N10	H13	1.011911
C12	S19	1.807864
C12	H14	1.090254
C12	H15	1.089311
O16	H17	0.973196
S19	H20	1.338235
C21	C23	1.527212
C21	O22	1.216955
C23	C26	1.531000
C23	H24	1.094274
C23	H25	1.087704
C26	C29	1.523245
C26	H27	1.094625
C26	H28	1.089391
C29	C34	1.520708
C29	N31	1.512502
C29	H30	1.091576
N31	H32	1.022155
N31	H33	1.021264
N31	H38	1.020727
C34	O36	1.339175
C34	O35	1.196781
O36	H37	0.969415

Total SCF energy

	Value	Units
Total Energy	-1406.21027892	Eh
Nuclear Repulsion	1872.16599105	Eh
Electronic Energy	-3278.37626997	Eh
One Electron Energy	-5628.23944178	Eh
Two Electron Energy	2349.86317182	Eh
Potential Energy	-2806.82541767	Eh
Kinetic Energy	1400.61513876	Eh
Virial Ratio	2.00399477
Dispersion correction	-0.080932114	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.08366	-2.33662	5.74704
y	-2.78490	-0.10789	-2.89279
z	4.03309	-4.52472	-0.49163
μ [Debye]			16.40166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21027892	Eh
Final Single Point Energy	-1406.29655633
Nuclear Repulsion	1872.16599105	Eh
Zero point vibrational energy	0.31115189	Eh
Dispersion correction	-0.080932114	Eh


Total enthalpy	-1405.96055673	Eh
Final Gibbs free energy	-1406.02703656	Eh

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