/GSH GSH-H_tc_017_OptFreq

Title:	/GSH GSH-H_tc_017_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302824
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_017_OptFreq
N	-2.895187	1.448927	-1.700699
H	-3.299429	1.241248	-2.601661
C	-3.560612	2.443148	-0.898644
H	-4.639013	2.276553	-0.930490
C	-3.287923	3.863553	-1.377126
O	-2.525636	4.156428	-2.256977
C	-1.740795	0.789596	-1.477390
C	-0.958265	1.084906	-0.179335
O	-1.341508	-0.050404	-2.271935
N	-0.005485	-0.007792	-0.018661
H	-1.657575	1.030889	0.662280
C	-0.343734	2.489995	-0.170453
H	-0.399633	-0.905487	-0.247198
H	-1.138708	3.224698	-0.079481
H	0.292046	2.596359	0.703357
O	-4.013652	4.739332	-0.675524
H	-3.826768	5.628553	-1.007011
H	-3.277374	2.367274	0.150708
S	0.661458	2.911990	-1.605147
H	-0.341925	3.296522	-2.403383
C	1.330906	-0.000626	0.074914
O	2.028755	1.009808	0.218272
C	1.981971	-1.368837	-0.012630
H	2.287857	-1.642525	0.999772
H	1.266996	-2.114863	-0.351447
C	3.227324	-1.391071	-0.917510
H	3.401254	-2.424927	-1.215659
H	4.108475	-1.093129	-0.344124
C	3.209314	-0.542547	-2.194747
H	3.941589	-0.941573	-2.899481
N	3.611223	0.878679	-1.910747
H	3.136855	1.161294	-1.016629
H	4.618089	0.986700	-1.824937
C	1.892674	-0.405000	-2.976591
O	1.724719	0.534306	-3.707139
O	1.032724	-1.379565	-2.747989
H	0.143746	-1.079882	-3.025158
H	3.250948	1.465199	-2.673048

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	1.440333
N1	C7	1.348038
N1	H2	1.009096
C3	C5	1.523435
C3	H4	1.091658
C3	H18	1.089550
C5	O16	1.336382
C5	O6	1.200415
C7	C8	1.544185
C7	O9	1.223246
C8	C12	1.533624
C8	N10	1.458628
C8	H11	1.095567
N10	C21	1.339682
N10	H13	1.006697
C12	S19	1.801898
C12	H14	1.086300
C12	H15	1.085851
O16	H17	0.967225
S19	H20	1.338590
C21	C23	1.517745
C21	O22	1.236334
C23	C26	1.539547
C23	H24	1.092442
C23	H25	1.087447
C26	C29	1.533510
C26	H28	1.092688
C26	H27	1.089955
C29	C34	1.537446
C29	N31	1.504018
C29	H30	1.091833
N31	H32	1.050877
N31	H38	1.027086
N31	H33	1.016273
C34	O36	1.319678
C34	O35	1.201751
O36	H37	0.978220

Total SCF energy

	Value	Units
Total Energy	-1406.23489428	Eh
Nuclear Repulsion	1948.84077611	Eh
Electronic Energy	-3355.07567040	Eh
One Electron Energy	-5782.46464227	Eh
Two Electron Energy	2427.38897187	Eh
Potential Energy	-2806.90963573	Eh
Kinetic Energy	1400.67474145	Eh
Virial Ratio	2.00396962
Dispersion correction	-0.085814624	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.73638	-5.16154	1.57484
y	-6.08927	4.90444	-1.18483
z	6.27025	-5.30926	0.96099
μ [Debye]			5.57312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23489428	Eh
Final Single Point Energy	-1406.32666302
Nuclear Repulsion	1948.84077611	Eh
Zero point vibrational energy	0.31141748	Eh
Dispersion correction	-0.085814624	Eh


Total enthalpy	-1405.991465	Eh
Final Gibbs free energy	-1406.05580418	Eh

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