/GSH GSH-H_tc_164_OptFreq

Title:	/GSH GSH-H_tc_164_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302683
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_164_OptFreq
N	-0.466257	3.418232	0.738445
H	-0.590918	3.997548	1.553805
C	0.419412	3.905114	-0.296311
H	0.718456	4.921890	-0.031808
C	-0.173645	3.998563	-1.691442
O	0.460262	3.759698	-2.699652
C	-0.809003	2.111053	0.944471
C	-0.759951	1.192586	-0.278835
O	-1.226831	1.710791	2.009358
N	-0.005214	-0.020962	-0.032216
H	-0.274570	1.686940	-1.117056
C	-2.189892	0.840923	-0.719809
H	-0.537084	-0.877514	0.053198
H	-2.796909	1.745707	-0.711799
H	-2.157907	0.469417	-1.744991
O	-1.438401	4.391901	-1.715497
H	-1.722173	4.461718	-2.638563
H	1.324170	3.303209	-0.369180
S	-2.985237	-0.469502	0.236756
H	-2.874257	0.125693	1.431764
C	1.316253	-0.014773	-0.017383
O	1.963871	1.053485	0.013706
C	2.061369	-1.316189	-0.185943
H	2.896532	-1.314248	0.517416
H	1.437738	-2.176791	0.054406
C	2.563648	-1.464488	-1.643743
H	1.739538	-1.776515	-2.284753
H	3.310172	-2.260467	-1.671543
C	3.143111	-0.207608	-2.299700
H	3.703105	-0.487244	-3.194584
N	4.078470	0.515492	-1.374292
H	3.444964	0.840176	-0.576877
H	4.830555	-0.082909	-1.041381
C	2.057932	0.793125	-2.735443
O	0.936740	0.452207	-2.988076
O	2.537289	2.029264	-2.801972
H	1.801317	2.683737	-2.912546
H	4.469442	1.337796	-1.831694

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	1.446438
N1	C7	1.366982
N1	H2	1.007948
C3	C5	1.518828
C3	H4	1.092347
C3	H18	1.089122
C5	O16	1.324727
C5	O6	1.214653
C7	C8	1.530511
C7	O9	1.211930
C8	C12	1.537158
C8	N10	1.450223
C8	H11	1.087472
N10	C21	1.321565
N10	H13	1.011861
C12	S19	1.806877
C12	H15	1.090889
C12	H14	1.089572
O16	H17	0.968221
S19	H20	1.339633
C21	C23	1.509071
C21	O22	1.249620
C23	C26	1.549018
C23	H24	1.091886
C23	H25	1.089642
C26	C29	1.531602
C26	H28	1.091629
C26	H27	1.089684
C29	C34	1.539140
C29	N31	1.501383
C29	H30	1.092065
N31	H32	1.068934
N31	H38	1.018950
N31	H33	1.017126
C34	O36	1.327497
C34	O35	1.198799
O36	H37	0.991068

Total SCF energy

	Value	Units
Total Energy	-1406.23860534	Eh
Nuclear Repulsion	1962.85831221	Eh
Electronic Energy	-3369.09691755	Eh
One Electron Energy	-5809.63684124	Eh
Two Electron Energy	2440.53992369	Eh
Potential Energy	-2806.88517997	Eh
Kinetic Energy	1400.64657462	Eh
Virial Ratio	2.00399246
Dispersion correction	-0.085371901	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.27917	-7.09916	4.18001
y	-5.59636	5.05836	-0.53800
z	-1.51415	0.44431	-1.06984
μ [Debye]			11.05214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23860534	Eh
Final Single Point Energy	-1406.33008018
Nuclear Repulsion	1962.85831221	Eh
Zero point vibrational energy	0.31165797	Eh
Dispersion correction	-0.085371901	Eh


Total enthalpy	-1405.9952848	Eh
Final Gibbs free energy	-1406.05920778	Eh

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