/GSH GSH-H_tc_199_OptFreq

Title:	/GSH GSH-H_tc_199_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302649
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_tc_199_OptFreq
N	-3.106280	1.704985	0.496523
H	-4.067938	1.410089	0.567743
C	-2.757682	3.076396	0.819551
H	-2.307156	3.607200	-0.018011
C	-1.799564	3.218948	2.006362
O	-1.034543	4.131996	2.094440
C	-2.256198	0.747576	0.035611
C	-0.825359	1.172550	-0.295956
O	-2.608721	-0.402409	-0.145073
N	-0.014085	-0.021006	-0.166463
H	-0.448586	1.919200	0.403240
C	-0.765819	1.771849	-1.717037
H	-0.519313	-0.891335	-0.263927
H	-1.504636	2.565908	-1.817561
H	0.216249	2.221667	-1.858736
O	-1.862636	2.254062	2.941124
H	-2.532570	1.601833	2.705504
H	-3.675999	3.607340	1.074421
S	-0.941171	0.575958	-3.055931
H	-2.178652	0.158611	-2.762061
C	1.308150	0.009564	-0.125639
O	1.928209	1.091519	-0.095598
C	2.026543	-1.323693	-0.136381
H	1.347464	-2.102010	0.212975
H	2.241698	-1.558924	-1.183958
C	3.303960	-1.365574	0.715191
H	3.549902	-2.409739	0.907122
H	3.124596	-0.904144	1.689321
C	4.558867	-0.736610	0.098825
H	5.417261	-0.975584	0.729877
N	4.456141	0.746941	-0.022210
H	4.913266	1.033465	-0.893517
H	3.390941	1.004736	-0.071863
C	4.876769	-1.256354	-1.300445
O	5.091067	-0.524485	-2.229885
O	4.898053	-2.582977	-1.339821
H	5.140699	-2.869028	-2.232716
H	4.883259	1.227559	0.764329

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	1.451425
N1	C7	1.360776
N1	H2	1.008376
C3	C5	1.531937
C3	H18	1.090947
C3	H4	1.089145
C5	O16	1.344903
C5	O6	1.194434
C7	C8	1.529000
C7	O9	1.216300
C8	C12	1.543430
C8	N10	1.448969
C8	H11	1.090101
N10	C21	1.323218
N10	H13	1.011052
C12	S19	1.803757
C12	H15	1.089437
C12	H14	1.089259
O16	H17	0.964226
S19	H20	1.338618
C21	C23	1.514522
C21	O22	1.247398
C23	C26	1.535813
C23	H25	1.095008
C23	H24	1.090401
C26	C29	1.533067
C26	H28	1.092711
C26	H27	1.089773
C29	C34	1.526156
C29	N31	1.492021
C29	H30	1.091868
N31	H33	1.097076
N31	H32	1.024810
N31	H38	1.015907
C34	O36	1.327378
C34	O35	1.202254
O36	H37	0.968485

Total SCF energy

	Value	Units
Total Energy	-1406.24068258	Eh
Nuclear Repulsion	1813.96046849	Eh
Electronic Energy	-3220.20115107	Eh
One Electron Energy	-5511.79453377	Eh
Two Electron Energy	2291.59338271	Eh
Potential Energy	-2806.88048775	Eh
Kinetic Energy	1400.63980517	Eh
Virial Ratio	2.00399880
Dispersion correction	-0.079070304	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.04622	-2.35355	2.69268
y	-2.20560	0.68763	-1.51797
z	2.30906	-1.81818	0.49088
μ [Debye]			7.95533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24068258	Eh
Final Single Point Energy	-1406.32458011
Nuclear Repulsion	1813.96046849	Eh
Zero point vibrational energy	0.30948345	Eh
Dispersion correction	-0.079070304	Eh


Total enthalpy	-1405.99143652	Eh
Final Gibbs free energy	-1406.05764537	Eh

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