/GSH GSH-H_cc_157_OptFreq

Title:	/GSH GSH-H_cc_157_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303350
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_157_OptFreq
N	-0.710551	-1.565219	2.505517
H	-0.578726	-2.227549	3.254071
C	-1.411621	-0.348348	2.825722
H	-1.168232	-0.056983	3.847407
C	-2.923954	-0.477565	2.704507
O	-3.496268	-1.433137	2.262443
C	-0.574391	-2.133082	1.277139
C	-0.933487	-1.273029	0.050687
O	-0.123917	-3.257463	1.153770
N	-0.045629	-0.111047	-0.053626
H	-1.933792	-0.873476	0.218993
C	-0.987049	-2.102620	-1.230492
H	-0.477318	0.791958	-0.179484
H	-1.116435	-1.421439	-2.072441
H	-0.064464	-2.658147	-1.385233
O	-3.528115	0.637601	3.142545
H	-4.482615	0.518760	3.043690
H	-1.076647	0.476865	2.197144
S	-2.399366	-3.223513	-1.284939
H	-1.954190	-4.070181	-0.351048
C	1.301159	-0.053623	-0.026510
O	1.890404	1.023929	-0.051541
C	2.123961	-1.327753	0.042344
H	1.537499	-2.237286	-0.036399
H	2.796475	-1.279427	-0.816995
C	2.945951	-1.397211	1.335410
H	3.643657	-2.234661	1.238788
H	2.290750	-1.604779	2.184609
C	3.724790	-0.119735	1.610516
H	4.179553	0.304857	0.718123
N	4.875031	-0.423670	2.567481
H	4.524592	-0.838391	3.433798
H	5.530216	-1.083156	2.146259
C	2.906671	0.965837	2.320675
O	1.897300	0.755789	2.927766
O	3.567074	2.127154	2.278136
H	3.042583	2.809664	2.720777
H	5.381472	0.433696	2.801104

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	1.440418
N1	C7	1.360118
N1	H2	1.008163
C3	C5	1.522676
C3	H18	1.090089
C3	H4	1.089941
C5	O16	1.341821
C5	O6	1.198366
C7	C8	1.540398
C7	O9	1.217530
C8	C12	1.527256
C8	N10	1.466075
C8	H11	1.090220
N10	C21	1.348284
N10	H13	1.008768
C12	S19	1.803886
C12	H14	1.090700
C12	H15	1.087988
O16	H17	0.966936
S19	H20	1.336855
C21	C23	1.518272
C21	O22	1.228395
C23	C26	1.533790
C23	H25	1.092279
C23	H24	1.085075
C26	C29	1.521256
C26	H27	1.094281
C26	H28	1.092480
C29	C34	1.533659
C29	N31	1.526831
C29	H30	1.087866
N31	H38	1.022809
N31	H32	1.022402
N31	H33	1.020596
C34	O36	1.336637
C34	O35	1.196457
O36	H37	0.967906

Total SCF energy

	Value	Units
Total Energy	-1406.20659552	Eh
Nuclear Repulsion	1893.83291325	Eh
Electronic Energy	-3300.03950877	Eh
One Electron Energy	-5672.71340803	Eh
Two Electron Energy	2372.67389926	Eh
Potential Energy	-2807.67098775	Eh
Kinetic Energy	1401.46439223	Eh
Virial Ratio	2.00338375
Dispersion correction	-0.081787690	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	14.61295	-8.34299	6.26995
y	-0.48581	2.14054	1.65473
z	1.38679	1.26175	2.64854
μ [Debye]			17.80442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20659552	Eh
Final Single Point Energy	-1406.29064343
Nuclear Repulsion	1893.83291325	Eh
Zero point vibrational energy	0.31074978	Eh
Dispersion correction	-0.081787690	Eh


Total enthalpy	-1405.9553311	Eh
Final Gibbs free energy	-1406.0250249	Eh

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