/GSH GSH-H_ct_224_OptFreq

Title:	/GSH GSH-H_ct_224_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302914
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_224_OptFreq
N	-3.360927	-1.234034	0.173075
H	-3.186763	-2.204470	-0.022197
C	-4.702655	-0.833880	0.537548
H	-4.874731	0.196359	0.228947
C	-5.009418	-0.909933	2.026703
O	-6.052925	-0.563897	2.495830
C	-2.319083	-0.416970	0.425276
C	-0.926327	-1.057887	0.323253
O	-2.438161	0.745381	0.765704
N	-0.013559	0.047338	0.118829
H	-0.904218	-1.740406	-0.531338
C	-0.683377	-1.871941	1.616075
H	-0.449644	0.956180	0.249587
H	-1.582874	-2.440442	1.850539
H	0.118087	-2.594924	1.466526
O	-3.992093	-1.420196	2.757352
H	-4.290439	-1.430172	3.676986
H	-5.426226	-1.461331	0.018041
S	-0.190977	-0.896433	3.051707
H	-1.209446	-0.027233	3.020052
C	1.312813	0.045077	0.055828
O	1.941140	1.119366	0.040856
C	2.090551	-1.254741	-0.037369
H	1.449815	-2.099670	-0.283123
H	2.763182	-1.122552	-0.887763
C	2.907178	-1.602970	1.227286
H	3.696186	-2.303515	0.941293
H	2.284545	-2.119931	1.955327
C	3.518422	-0.413968	1.973335
H	2.720695	0.159395	2.451753
N	4.212942	0.522546	1.045249
H	4.912717	0.042109	0.482691
H	3.417494	0.932937	0.441087
C	4.519441	-0.838318	3.037056
O	5.646045	-0.422213	3.065233
O	3.984694	-1.695764	3.900073
H	4.647625	-1.923273	4.568213
H	4.706176	1.244242	1.569693

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	1.446789
N1	C7	1.347827
N1	H2	1.005092
C3	C5	1.522324
C3	H18	1.089558
C3	H4	1.089145
C5	O16	1.352467
C5	O6	1.195294
C7	C8	1.536539
C7	O9	1.217017
C8	C12	1.546964
C8	N10	1.447915
C8	H11	1.093914
N10	C21	1.327869
N10	H13	1.016495
C12	S19	1.804193
C12	H15	1.089685
C12	H14	1.089615
O16	H17	0.966869
S19	H20	1.339324
C21	C23	1.517593
C21	O22	1.244635
C23	C26	1.545152
C23	H25	1.092280
C23	H24	1.088505
C26	C29	1.530991
C26	H27	1.093201
C26	H28	1.088561
C29	C34	1.521057
C29	N31	1.490222
C29	H30	1.092702
N31	H33	1.079894
N31	H38	1.019395
N31	H32	1.018320
C34	O36	1.328897
C34	O35	1.201322
O36	H37	0.968323

Total SCF energy

	Value	Units
Total Energy	-1406.23822700	Eh
Nuclear Repulsion	1825.92862301	Eh
Electronic Energy	-3232.16685001	Eh
One Electron Energy	-5535.68538975	Eh
Two Electron Energy	2303.51853974	Eh
Potential Energy	-2806.88931633	Eh
Kinetic Energy	1400.65108932	Eh
Virial Ratio	2.00398896
Dispersion correction	-0.081290094	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.78300	-4.07840	3.70460
y	-5.73140	4.01086	-1.72054
z	-6.44737	5.36377	-1.08361
μ [Debye]			10.74148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.238227	Eh
Final Single Point Energy	-1406.32450833
Nuclear Repulsion	1825.92862301	Eh
Zero point vibrational energy	0.31024905	Eh
Dispersion correction	-0.081290094	Eh


Total enthalpy	-1405.99064244	Eh
Final Gibbs free energy	-1406.05675982	Eh

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