/GSH GSH-H_tc_030_OptFreq

Title:	/GSH GSH-H_tc_030_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302811
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_030_OptFreq
N	-3.241683	1.487916	0.740476
H	-4.100417	1.038409	1.020704
C	-3.019015	2.818933	1.249967
H	-2.437399	3.429601	0.555954
C	-2.289563	2.834946	2.587815
O	-1.642855	1.920682	3.022513
C	-2.278977	0.590352	0.404110
C	-0.907278	1.135953	-0.016449
O	-2.493188	-0.605187	0.363054
N	-0.049510	-0.034705	-0.069390
H	-0.516248	1.810955	0.745571
C	-0.960734	1.868618	-1.364886
H	-0.566140	-0.908793	-0.055259
H	-1.599655	2.746632	-1.277074
H	0.038449	2.221331	-1.614708
O	-2.430574	4.019086	3.194770
H	-1.933366	3.996107	4.023673
H	-3.978775	3.321839	1.359035
S	-1.645208	0.906246	-2.730146
H	-0.552345	0.176502	-2.974355
C	1.263098	0.003826	-0.015098
O	1.897689	1.087270	0.021727
C	2.016304	-1.309149	0.032430
H	2.588508	-1.289458	0.964574
H	1.325817	-2.147670	0.114378
C	2.952726	-1.568235	-1.165133
H	2.373150	-1.929944	-2.013856
H	3.641357	-2.368180	-0.887575
C	3.757153	-0.376444	-1.681330
H	4.608462	-0.731435	-2.266927
N	4.272533	0.475591	-0.563794
H	3.341837	0.858966	-0.100557
H	4.834988	-0.060016	0.092265
C	2.935935	0.519155	-2.614035
O	1.921288	0.182428	-3.147887
O	3.541318	1.702878	-2.786058
H	3.024183	2.235494	-3.406742
H	4.824667	1.253172	-0.920347

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	1.442487
N1	C7	1.358516
N1	H2	1.008964
C3	C5	1.523875
C3	H4	1.092175
C3	H18	1.089013
C5	O16	1.338083
C5	O6	1.201279
C7	C8	1.534962
C7	O9	1.215272
C8	C12	1.535558
C8	N10	1.452243
C8	H11	1.090508
N10	C21	1.314295
N10	H13	1.015449
C12	S19	1.805159
C12	H14	1.089422
C12	H15	1.088662
O16	H17	0.966863
S19	H20	1.336605
C21	C23	1.514424
C21	O22	1.256150
C23	C26	1.542131
C23	H24	1.093937
C23	H25	1.089314
C26	C29	1.527720
C26	H28	1.091404
C26	H27	1.089529
C29	C34	1.531808
C29	N31	1.496819
C29	H30	1.092552
N31	H32	1.108043
N31	H38	1.018143
N31	H33	1.016683
C34	O36	1.340627
C34	O35	1.194944
O36	H37	0.967655

Total SCF energy

	Value	Units
Total Energy	-1406.24051330	Eh
Nuclear Repulsion	1865.15756689	Eh
Electronic Energy	-3271.39808019	Eh
One Electron Energy	-5615.17072772	Eh
Two Electron Energy	2343.77264753	Eh
Potential Energy	-2806.88208573	Eh
Kinetic Energy	1400.64157244	Eh
Virial Ratio	2.00399741
Dispersion correction	-0.081019487	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.38661	-7.59473	4.79188
y	-2.54475	2.75630	0.21155
z	0.07860	0.16388	0.24248
μ [Debye]			12.20741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2405133	Eh
Final Single Point Energy	-1406.32639078
Nuclear Repulsion	1865.15756689	Eh
Zero point vibrational energy	0.30962481	Eh
Dispersion correction	-0.081019487	Eh


Total enthalpy	-1405.99405284	Eh
Final Gibbs free energy	-1406.06043195	Eh

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