/GSH GSH-H_cc_346_OptFreq

Title:	/GSH GSH-H_cc_346_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303165
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_346_OptFreq
N	-1.779048	-0.986784	-2.435332
H	-1.714579	-1.342088	-3.383451
C	-2.643349	0.164764	-2.297028
H	-3.553707	-0.076920	-1.743065
C	-3.048596	0.600492	-3.693784
O	-2.719877	0.023134	-4.694544
C	-1.090919	-1.656076	-1.515305
C	-1.024924	-1.188646	-0.047760
O	-0.423593	-2.648611	-1.849070
N	-0.115864	-0.064381	0.076930
H	-0.617950	-2.049630	0.479639
C	-2.352915	-0.846215	0.627532
H	-0.509409	0.863043	0.133108
H	-2.174209	-0.808248	1.700934
H	-2.717344	0.130476	0.312045
O	-3.815413	1.688466	-3.649807
H	-4.064875	1.926445	-4.553676
H	-2.142148	1.003739	-1.811633
S	-3.565775	-2.136309	0.240636
H	-4.483893	-1.751882	1.132944
C	1.257140	-0.066938	0.045345
O	1.881911	0.969504	0.071176
C	1.977735	-1.400708	-0.058200
H	2.780374	-1.374982	0.680195
H	1.327420	-2.239657	0.184571
C	2.566304	-1.537084	-1.468734
H	3.407248	-0.853530	-1.579733
H	1.828972	-1.263188	-2.225811
C	3.048704	-2.954583	-1.776772
H	3.537295	-2.977995	-2.750726
N	1.902551	-3.924632	-1.790199
H	2.034042	-4.555996	-0.988148
H	0.970094	-3.435106	-1.720746
C	4.019796	-3.473116	-0.720986
O	3.752783	-4.404093	-0.004694
O	5.137442	-2.766329	-0.693355
H	5.722720	-3.114640	-0.004741
H	1.895439	-4.490810	-2.635090

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	1.446446
N1	C7	1.329633
N1	H2	1.014557
C3	C5	1.518226
C3	H4	1.092720
C3	H18	1.091187
C5	O16	1.331777
C5	O6	1.201216
C7	C8	1.541601
C7	O9	1.241712
C8	C12	1.528672
C8	N10	1.451175
C8	H11	1.088610
N10	C21	1.373370
N10	H13	1.009034
C12	S19	1.812474
C12	H15	1.089158
C12	H14	1.088838
O16	H17	0.967391
S19	H20	1.336764
C21	C23	1.519513
C21	O22	1.210462
C23	C26	1.534476
C23	H24	1.090925
C23	H25	1.088891
C26	C29	1.528692
C26	H28	1.091716
C26	H27	1.089382
C29	C34	1.525313
C29	N31	1.501613
C29	H30	1.089888
N31	H33	1.055431
N31	H32	1.029173
N31	H38	1.017079
C34	O36	1.322665
C34	O35	1.204611
O36	H37	0.968535

Total SCF energy

	Value	Units
Total Energy	-1406.23217577	Eh
Nuclear Repulsion	1810.99117900	Eh
Electronic Energy	-3217.22335476	Eh
One Electron Energy	-5505.58087410	Eh
Two Electron Energy	2288.35751934	Eh
Potential Energy	-2806.87380083	Eh
Kinetic Energy	1400.64162507	Eh
Virial Ratio	2.00399142
Dispersion correction	-0.079979493	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.64323	-1.63532	1.00791
y	-1.33253	-0.17372	-1.50625
z	2.74206	-3.09834	-0.35628
μ [Debye]			4.69483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23217577	Eh
Final Single Point Energy	-1406.31683923
Nuclear Repulsion	1810.991179	Eh
Zero point vibrational energy	0.31054216	Eh
Dispersion correction	-0.079979493	Eh


Total enthalpy	-1405.98194316	Eh
Final Gibbs free energy	-1406.04841349	Eh

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