/GSH GSH-H_ct_015_OptFreq

Title:	/GSH GSH-H_ct_015_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303118
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_015_OptFreq
N	-0.236972	-1.582959	2.161516
H	0.003575	-0.608170	2.159992
C	-0.163768	-2.340696	3.379673
H	-0.104474	-1.668280	4.236624
C	1.037685	-3.264957	3.429898
O	1.936945	-3.295233	2.616186
C	-0.684029	-2.176005	1.026250
C	-0.803921	-1.279806	-0.214537
O	-1.022209	-3.343903	0.996012
N	-0.086824	-0.016490	-0.105741
H	-1.858111	-0.989706	-0.205495
C	-0.636687	-2.058753	-1.547743
H	-0.636758	0.821032	0.006835
H	-1.611735	-2.428133	-1.856154
H	-0.310659	-1.353439	-2.311512
O	1.000856	-4.038029	4.503108
H	1.783441	-4.605929	4.521344
H	-1.055242	-2.957853	3.504198
S	0.478754	-3.490292	-1.696265
H	-0.238218	-4.332192	-0.945890
C	1.263295	0.188130	0.044406
O	1.715933	1.262462	0.372868
C	2.127593	-1.010115	-0.259467
H	2.289244	-1.018890	-1.343136
H	1.562640	-1.906613	-0.028876
C	3.455780	-1.030700	0.476889
H	3.290825	-1.028683	1.556853
H	4.053120	-0.152803	0.237498
C	4.232009	-2.283693	0.076394
H	4.499667	-2.238798	-0.982499
N	3.396475	-3.514184	0.270054
H	4.006339	-4.333850	0.293651
H	2.898778	-3.473852	1.178334
C	5.511255	-2.519173	0.868964
O	5.766999	-3.578375	1.379056
O	6.280054	-1.439845	0.892229
H	7.093360	-1.640593	1.377859
H	2.675001	-3.609767	-0.458018

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	1.436465
N1	C7	1.356611
N1	H2	1.004031
C3	C5	1.516664
C3	H18	1.091382
C3	H4	1.090882
C5	O16	1.323169
C5	O6	1.213142
C7	C8	1.535285
C7	O9	1.216251
C8	C12	1.553114
C8	N10	1.456720
C8	H11	1.093415
N10	C21	1.373767
N10	H13	1.008238
C12	S19	1.820871
C12	H15	1.089544
C12	H14	1.087326
O16	H17	0.967100
S19	H20	1.336378
C21	C23	1.508357
C21	O22	1.211180
C23	C26	1.518791
C23	H24	1.095695
C23	H25	1.084460
C26	C29	1.527390
C26	H27	1.092491
C26	H28	1.088497
C29	C34	1.523184
C29	N31	1.499910
C29	H30	1.093120
N31	H33	1.036485
N31	H38	1.029441
N31	H32	1.021931
C34	O36	1.325346
C34	O35	1.203124
O36	H37	0.968299

Total SCF energy

	Value	Units
Total Energy	-1406.23600147	Eh
Nuclear Repulsion	1857.92188603	Eh
Electronic Energy	-3264.15788750	Eh
One Electron Energy	-5599.81856139	Eh
Two Electron Energy	2335.66067389	Eh
Potential Energy	-2806.89789557	Eh
Kinetic Energy	1400.66189411	Eh
Virial Ratio	2.00397962
Dispersion correction	-0.083389967	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89751	2.76222	0.86471
y	1.28187	-1.97606	-0.69418
z	-3.20293	3.40560	0.20267
μ [Debye]			2.86524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23600147	Eh
Final Single Point Energy	-1406.32630214
Nuclear Repulsion	1857.92188603	Eh
Zero point vibrational energy	0.31101741	Eh
Dispersion correction	-0.083389967	Eh


Total enthalpy	-1405.98578995	Eh
Final Gibbs free energy	-1406.05219924	Eh

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