/GSH GSH-H_cc_287_OptFreq

Title:	/GSH GSH-H_cc_287_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303220
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_cc_287_OptFreq
N	-1.297547	-0.533293	-2.676888
H	-1.458091	-0.991490	-3.561330
C	-1.282523	0.905911	-2.692871
H	-1.984548	1.273408	-3.444535
C	0.070843	1.517807	-2.999938
O	1.124548	0.928726	-3.034907
C	-1.401787	-1.411698	-1.636493
C	-1.119069	-0.995349	-0.181853
O	-1.673189	-2.577827	-1.834379
N	-0.154583	0.073491	-0.003951
H	-0.713015	-1.913577	0.243806
C	-2.402357	-0.726221	0.609602
H	-0.495160	0.979584	0.287854
H	-3.085741	-1.559716	0.459771
H	-2.154120	-0.691333	1.671121
O	-0.056249	2.826557	-3.216047
H	0.810981	3.205844	-3.407797
H	-1.628772	1.321246	-1.747263
S	-3.244119	0.836845	0.266012
H	-3.845559	0.458032	-0.868383
C	1.165997	-0.008885	-0.225152
O	1.892384	0.978568	-0.051739
C	1.724380	-1.337786	-0.702496
H	1.266322	-2.145818	-0.131964
H	1.398558	-1.480049	-1.738055
C	3.245533	-1.443861	-0.557044
H	3.526532	-2.495763	-0.518357
H	3.556935	-0.994408	0.387146
C	4.068327	-0.818130	-1.687388
H	5.125709	-0.892107	-1.429452
N	3.727221	0.623120	-1.886563
H	3.167325	0.716400	-2.745949
H	3.108529	0.940389	-1.081547
C	3.875332	-1.512032	-3.033333
O	3.514221	-0.933951	-4.021961
O	4.165440	-2.807136	-2.956271
H	4.051996	-3.207266	-3.830332
H	4.553411	1.207328	-1.972036

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	1.439371
N1	C7	1.365607
N1	H2	1.008938
C3	C5	1.516676
C3	H4	1.092196
C3	H18	1.089296
C5	O16	1.332547
C5	O6	1.207698
C7	C8	1.539238
C7	O9	1.213538
C8	C12	1.531554
C8	N10	1.450621
C8	H11	1.090508
N10	C21	1.341509
N10	H13	1.011013
C12	S19	1.808257
C12	H15	1.090716
C12	H14	1.088199
O16	H17	0.965771
S19	H20	1.338686
C21	C23	1.518429
C21	O22	1.238052
C23	C26	1.531768
C23	H25	1.094889
C23	H24	1.090064
C26	C29	1.531733
C26	H28	1.091088
C26	H27	1.089475
C29	C34	1.526537
C29	N31	1.494398
C29	H30	1.090899
N31	H33	1.063715
N31	H32	1.029917
N31	H38	1.015477
C34	O36	1.329434
C34	O35	1.200818
O36	H37	0.967965

Total SCF energy

	Value	Units
Total Energy	-1406.24760142	Eh
Nuclear Repulsion	1928.20352301	Eh
Electronic Energy	-3334.45112443	Eh
One Electron Energy	-5739.77951527	Eh
Two Electron Energy	2405.32839084	Eh
Potential Energy	-2807.75133539	Eh
Kinetic Energy	1401.50373397	Eh
Virial Ratio	2.00338484
Dispersion correction	-0.083331903	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.48338	-1.78956	2.69381
y	-1.93481	2.54798	0.61318
z	4.08059	-4.28066	-0.20007
μ [Debye]			7.04067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24760142	Eh
Final Single Point Energy	-1406.33179486
Nuclear Repulsion	1928.20352301	Eh
Zero point vibrational energy	0.31065072	Eh
Dispersion correction	-0.083331903	Eh


Total enthalpy	-1405.99874546	Eh
Final Gibbs free energy	-1406.06641616	Eh

Report data

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