/GSH GSH-H_tc_024_OptFreq

Title:	/GSH GSH-H_tc_024_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302817
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_024_OptFreq
N	-0.524197	3.417159	0.780464
H	-0.713630	3.916441	1.639317
C	0.706964	3.843076	0.116043
H	0.862370	4.895310	0.366477
C	0.651435	3.766417	-1.402454
O	1.594309	3.427599	-2.072480
C	-0.905117	2.088771	0.921624
C	-0.802877	1.194036	-0.317569
O	-1.428331	1.688264	1.934419
N	-0.070459	-0.034590	-0.079228
H	-0.285025	1.710359	-1.121184
C	-2.218055	0.869925	-0.828994
H	-0.613298	-0.886145	-0.017795
H	-2.826192	1.773658	-0.807784
H	-2.146494	0.548875	-1.868923
O	-0.510184	4.104712	-1.964992
H	-1.155047	4.309072	-1.273681
H	1.576559	3.279756	0.442807
S	-3.061491	-0.478817	0.027443
H	-3.030457	0.067888	1.249477
C	1.258390	-0.030750	-0.054903
O	1.888811	1.036701	0.011281
C	1.992697	-1.345060	-0.213416
H	2.286685	-1.701368	0.776434
H	1.331496	-2.099457	-0.642203
C	3.261918	-1.185772	-1.069380
H	3.654443	-2.179911	-1.280829
H	4.030797	-0.657497	-0.502755
C	3.090009	-0.462643	-2.423500
H	3.896744	-0.761351	-3.093400
N	3.140549	1.027401	-2.274105
H	2.791439	1.271777	-1.312315
H	4.077548	1.397700	-2.407118
C	1.768570	-0.798518	-3.101463
O	0.912317	0.016896	-3.318374
O	1.698221	-2.092658	-3.394553
H	0.858169	-2.272669	-3.841141
H	2.496026	1.499726	-2.917321

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	1.462401
N1	C7	1.389115
N1	H2	1.011334
C3	C5	1.521444
C3	H4	1.092733
C3	H18	1.086416
C5	O16	1.334261
C5	O6	1.205298
C7	C8	1.531863
C7	O9	1.208268
C8	C12	1.539264
C8	N10	1.450091
C8	H11	1.086534
N10	C21	1.329077
N10	H13	1.011728
C12	S19	1.806647
C12	H15	1.090709
C12	H14	1.089502
O16	H17	0.967224
S19	H20	1.339110
C21	C23	1.513851
C21	O22	1.241476
C23	C26	1.539146
C23	H24	1.092331
C23	H25	1.090944
C26	C29	1.544704
C26	H28	1.091473
C26	H27	1.089541
C29	C34	1.522710
C29	N31	1.498367
C29	H30	1.090327
N31	H32	1.051968
N31	H38	1.025781
N31	H33	1.016258
C34	O36	1.328777
C34	O35	1.202131
O36	H37	0.968262

Total SCF energy

	Value	Units
Total Energy	-1406.23105596	Eh
Nuclear Repulsion	1952.15628941	Eh
Electronic Energy	-3358.38734536	Eh
One Electron Energy	-5787.62641643	Eh
Two Electron Energy	2429.23907106	Eh
Potential Energy	-2806.88963265	Eh
Kinetic Energy	1400.65857670	Eh
Virial Ratio	2.00397847
Dispersion correction	-0.084114460	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.21452	-6.29974	2.91477
y	-2.38577	1.61186	-0.77391
z	-0.35586	-0.76644	-1.12230
μ [Debye]			8.17906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23105596	Eh
Final Single Point Energy	-1406.32166067
Nuclear Repulsion	1952.15628941	Eh
Zero point vibrational energy	0.31130969	Eh
Dispersion correction	-0.084114460	Eh


Total enthalpy	-1405.98604527	Eh
Final Gibbs free energy	-1406.05095794	Eh

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