/GSH GSH-H_tt_189_OptFreq

Title:	/GSH GSH-H_tt_189_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302293
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_tt_189_OptFreq
N	0.302285	3.145429	0.979591
H	0.722688	3.235840	0.069050
C	0.920416	3.888900	2.071137
H	1.360405	4.799310	1.673676
C	2.028515	3.033422	2.687866
O	3.191911	3.123269	2.368830
C	-0.378692	2.009696	1.226105
C	-0.754566	1.155867	0.005695
O	-0.675008	1.640652	2.357064
N	0.027915	-0.076714	0.047268
H	-0.517204	1.693807	-0.916122
C	-2.244425	0.833222	0.065050
H	-0.478323	-0.948372	0.007968
H	-2.468025	0.368348	1.024049
H	-2.805882	1.763550	-0.012409
O	1.634092	2.104607	3.555496
H	0.659002	2.000667	3.503803
H	0.164809	4.142448	2.814785
S	-2.674280	-0.286034	-1.298126
H	-3.833822	-0.710018	-0.786015
C	1.361206	-0.059937	-0.033392
O	1.983509	1.009411	-0.113631
C	2.120558	-1.367323	0.023179
H	1.481383	-2.213578	-0.229299
H	2.882046	-1.296524	-0.755026
C	2.781913	-1.637075	1.397753
H	3.674886	-2.247594	1.243033
H	2.112128	-2.228273	2.021936
C	3.125190	-0.411593	2.248318
H	2.215243	0.132994	2.494607
N	4.006414	0.576858	1.552619
H	4.947792	0.222321	1.402405
H	3.527196	0.825108	0.659961
C	3.720299	-0.851840	3.580150
O	3.157765	-1.604504	4.316296
O	4.926560	-0.304630	3.802758
H	5.246255	-0.605420	4.665473
H	4.049821	1.458030	2.093588

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	1.458186
N1	C7	1.346992
N1	H2	1.006975
C3	C5	1.529732
C3	H18	1.090065
C3	H4	1.086468
C5	O16	1.330808
C5	O6	1.209689
C7	C8	1.536133
C7	O9	1.225995
C8	C12	1.525550
C8	N10	1.460569
C8	H11	1.093374
N10	C21	1.335834
N10	H13	1.008766
C12	S19	1.815422
C12	H15	1.089378
C12	H14	1.088937
O16	H17	0.981976
S19	H20	1.336622
C21	C23	1.512969
C21	O22	1.239841
C23	C26	1.549068
C23	H25	1.091091
C23	H24	1.090155
C26	C29	1.530721
C26	H27	1.092736
C26	H28	1.089831
C29	C34	1.523729
C29	N31	1.495857
C29	H30	1.088686
N31	H33	1.043128
N31	H38	1.034889
N31	H32	1.017081
C34	O36	1.343153
C34	O35	1.193674
O36	H37	0.967965

Total SCF energy

	Value	Units
Total Energy	-1406.24867687	Eh
Nuclear Repulsion	1909.48243829	Eh
Electronic Energy	-3315.73111517	Eh
One Electron Energy	-5702.07806990	Eh
Two Electron Energy	2386.34695473	Eh
Potential Energy	-2806.90879965	Eh
Kinetic Energy	1400.66012278	Eh
Virial Ratio	2.00398994
Dispersion correction	-0.082707234	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.04147	0.23927	1.28074
y	-2.62532	2.32438	-0.30094
z	-3.99631	3.17814	-0.81817
μ [Debye]			3.93796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24867687	Eh
Final Single Point Energy	-1406.33741651
Nuclear Repulsion	1909.48243829	Eh
Zero point vibrational energy	0.31169642	Eh
Dispersion correction	-0.082707234	Eh


Total enthalpy	-1406.00141463	Eh
Final Gibbs free energy	-1406.06625799	Eh

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