/GSH GSH-H_ct_197_OptFreq

Title:	/GSH GSH-H_ct_197_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302939
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_ct_197_OptFreq
N	-2.935104	-1.561432	-1.272472
H	-2.656169	-2.531117	-1.247456
C	-4.176988	-1.283927	-1.959066
H	-4.904028	-0.808975	-1.296531
C	-4.734365	-2.597445	-2.460105
O	-4.190901	-3.660112	-2.297422
C	-2.193827	-0.585718	-0.727729
C	-0.949716	-1.045553	0.051716
O	-2.478008	0.598020	-0.770040
N	-0.012150	0.058681	0.007931
H	-0.510727	-1.930638	-0.405748
C	-1.390276	-1.370758	1.488863
H	-0.451708	0.973457	0.033620
H	-1.951524	-0.532561	1.901246
H	-2.058573	-2.232314	1.471997
O	-5.891582	-2.428715	-3.098524
H	-6.203357	-3.293942	-3.397314
H	-4.024838	-0.608092	-2.803699
S	-0.040182	-1.796207	2.612129
H	0.295000	-0.544909	2.944922
C	1.308918	0.046118	-0.136544
O	1.934522	1.124453	-0.116023
C	2.025980	-1.277233	-0.331112
H	2.028183	-1.799632	0.629151
H	1.435408	-1.898976	-1.005274
C	3.437595	-1.172779	-0.918966
H	3.435530	-0.558253	-1.823382
H	3.729875	-2.175327	-1.238258
C	4.537328	-0.652674	0.020453
H	4.449134	-1.107292	1.009743
N	4.440963	0.824945	0.167521
H	5.029548	1.238818	-0.564485
H	3.386755	1.092296	0.046761
C	5.918362	-0.932861	-0.591347
O	6.527292	-0.059202	-1.140009
O	6.373439	-2.181190	-0.526147
H	5.805027	-2.763602	-0.011180
H	4.800585	1.149175	1.061710

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	1.445924
N1	C7	1.340990
N1	H2	1.009316
C3	C5	1.512296
C3	H18	1.092386
C3	H4	1.092300
C5	O16	1.332366
C5	O6	1.204608
C7	C8	1.538439
C7	O9	1.218107
C8	C12	1.537935
C8	N10	1.449234
C8	H11	1.088742
N10	C21	1.329004
N10	H13	1.015227
C12	S19	1.807066
C12	H15	1.090497
C12	H14	1.089786
O16	H17	0.967004
S19	H20	1.337477
C21	C23	1.517660
C21	O22	1.246839
C23	C26	1.532690
C23	H24	1.093165
C23	H25	1.090795
C26	C29	1.537020
C26	H27	1.093442
C26	H28	1.092006
C29	C34	1.536248
C29	N31	1.488043
C29	H30	1.092314
N31	H33	1.094264
N31	H32	1.026429
N31	H38	1.016871
C34	O36	1.330290
C34	O35	1.197959
O36	H37	0.963061

Total SCF energy

	Value	Units
Total Energy	-1406.24130339	Eh
Nuclear Repulsion	1714.24745012	Eh
Electronic Energy	-3120.48875351	Eh
One Electron Energy	-5312.58746548	Eh
Two Electron Energy	2192.09871197	Eh
Potential Energy	-2806.86682715	Eh
Kinetic Energy	1400.62552375	Eh
Virial Ratio	2.00400948
Dispersion correction	-0.075797337	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.73029	-2.40280	2.32749
y	0.45960	-0.80679	-0.34719
z	2.56796	-1.62442	0.94354
μ [Debye]			6.44437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24130339	Eh
Final Single Point Energy	-1406.32187653
Nuclear Repulsion	1714.24745012	Eh
Zero point vibrational energy	0.30855403	Eh
Dispersion correction	-0.075797337	Eh


Total enthalpy	-1405.98947102	Eh
Final Gibbs free energy	-1406.05660922	Eh

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