/GSH GSH-H_ct_175_OptFreq

Title:	/GSH GSH-H_ct_175_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302959
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_175_OptFreq
N	-1.357369	-1.113087	-2.552724
H	-1.674349	-0.167654	-2.422476
C	-1.376835	-1.672181	-3.891705
H	-1.093853	-2.719239	-3.818438
C	-0.388763	-0.959117	-4.803041
O	0.746260	-1.329798	-5.029534
C	-0.830243	-1.793670	-1.503288
C	-0.899351	-1.109482	-0.122706
O	-0.301116	-2.885926	-1.632114
N	-0.014673	0.040201	-0.061498
H	-0.577140	-1.875016	0.584144
C	-2.331865	-0.705637	0.230699
H	-0.430513	0.952329	0.056119
H	-2.704851	0.054395	-0.460144
H	-2.983413	-1.573450	0.132790
O	-0.907879	0.140081	-5.327830
H	-0.239954	0.590797	-5.863043
H	-2.376390	-1.585561	-4.318400
S	-2.501474	0.036751	1.867622
H	-2.134520	-1.043149	2.568255
C	1.345292	0.047117	-0.050836
O	1.977848	1.087702	-0.063109
C	2.086221	-1.282778	-0.071219
H	2.634846	-1.343566	0.870066
H	1.427154	-2.144902	-0.139351
C	3.088443	-1.307016	-1.230262
H	3.567632	-2.290281	-1.250221
H	3.861512	-0.552720	-1.082998
C	2.370323	-1.077617	-2.562136
H	1.416080	-1.594107	-2.577237
N	3.142018	-1.657310	-3.720265
H	3.975758	-1.102593	-3.920280
H	3.421853	-2.616990	-3.520239
C	2.141407	0.400566	-2.894749
O	1.071434	0.924998	-2.980545
O	3.317934	1.002321	-3.125822
H	3.170356	1.949416	-3.257795
H	2.507710	-1.658924	-4.535437

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	1.451150
N1	C7	1.357340
N1	H2	1.005626
C3	C5	1.521604
C3	H18	1.090267
C3	H4	1.087096
C5	O16	1.324055
C5	O6	1.215311
C7	C8	1.542367
C7	O9	1.220490
C8	C12	1.529733
C8	N10	1.451955
C8	H11	1.090642
N10	C21	1.360024
N10	H13	1.009324
C12	S19	1.805388
C12	H14	1.092717
C12	H15	1.089587
O16	H17	0.967327
S19	H20	1.338554
C21	C23	1.522502
C21	O22	1.217824
C23	C26	1.532455
C23	H24	1.091193
C23	H25	1.087322
C26	C29	1.530428
C26	H27	1.093997
C26	H28	1.090085
C29	C34	1.532338
C29	N31	1.507587
C29	H30	1.085159
N31	H38	1.032887
N31	H32	1.021195
N31	H33	1.019462
C34	O36	1.341536
C34	O35	1.194668
O36	H37	0.967567

Total SCF energy

	Value	Units
Total Energy	-1406.22025787	Eh
Nuclear Repulsion	1949.71589839	Eh
Electronic Energy	-3355.93615626	Eh
One Electron Energy	-5783.24286016	Eh
Two Electron Energy	2427.30670390	Eh
Potential Energy	-2806.86990415	Eh
Kinetic Energy	1400.64964628	Eh
Virial Ratio	2.00397716
Dispersion correction	-0.084261963	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.96894	-2.84263	2.12631
y	-7.33344	6.11995	-1.21349
z	-0.70868	-2.10267	-2.81135
μ [Debye]			9.47563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22025787	Eh
Final Single Point Energy	-1406.31022989
Nuclear Repulsion	1949.71589839	Eh
Zero point vibrational energy	0.311075	Eh
Dispersion correction	-0.084261963	Eh


Total enthalpy	-1405.97427495	Eh
Final Gibbs free energy	-1406.04013096	Eh

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