/GSH GSH-H_tt_070_OptFreq

Title:	/GSH GSH-H_tt_070_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302409
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_070_OptFreq
N	-0.230756	2.955179	1.987906
H	-0.167568	3.575935	1.200272
C	0.059167	3.459649	3.304866
H	-0.089062	4.539542	3.327274
C	1.469871	3.164717	3.787165
O	2.329907	2.593940	3.159497
C	-0.346738	1.627155	1.774519
C	-0.724865	1.199059	0.349203
O	-0.212529	0.807582	2.670300
N	0.014562	0.003543	0.002677
H	-0.457391	1.993286	-0.350483
C	-2.235759	0.945713	0.247364
H	-0.471854	-0.873673	0.130684
H	-2.775255	1.799223	0.656605
H	-2.509344	0.858656	-0.804738
O	1.640525	3.630550	5.021387
H	2.544602	3.445922	5.309379
H	-0.625032	3.022750	4.034379
S	-2.809569	-0.591787	1.007313
H	-2.391076	-0.328624	2.251236
C	1.351324	0.044485	0.008517
O	1.954255	1.124079	0.059256
C	2.121792	-1.255697	0.045183
H	1.561889	-2.068194	-0.418366
H	3.023969	-1.101008	-0.547696
C	2.484563	-1.662469	1.493410
H	3.347875	-2.331771	1.460723
H	1.665530	-2.230829	1.933592
C	2.746409	-0.504784	2.465311
H	1.813797	0.028924	2.661964
N	3.701141	0.510521	1.933501
H	4.641981	0.135183	1.836557
H	3.301659	0.867500	1.031403
C	3.309433	-0.987984	3.790197
O	4.359697	-0.603777	4.232383
O	2.503669	-1.869511	4.375641
H	2.903225	-2.147155	5.212237
H	3.724959	1.305837	2.577952

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	1.439767
N1	C7	1.350049
N1	H2	1.004837
C3	C5	1.519764
C3	H18	1.091420
C3	H4	1.090249
C5	O16	1.330198
C5	O6	1.208063
C7	C8	1.535504
C7	O9	1.221530
C8	C12	1.535368
C8	N10	1.447788
C8	H11	1.091741
N10	C21	1.337402
N10	H13	1.011185
C12	S19	1.808504
C12	H15	1.090572
C12	H14	1.089501
O16	H17	0.966634
S19	H20	1.338557
C21	C23	1.511767
C21	O22	1.237588
C23	C26	1.547394
C23	H25	1.090577
C23	H24	1.090193
C26	C29	1.534076
C26	H27	1.092859
C26	H28	1.089774
C29	C34	1.518486
C29	N31	1.491703
C29	H30	1.092374
N31	H33	1.049190
N31	H38	1.023920
N31	H32	1.017574
C34	O36	1.330071
C34	O35	1.202580
O36	H37	0.967793

Total SCF energy

	Value	Units
Total Energy	-1406.25739842	Eh
Nuclear Repulsion	1967.03708873	Eh
Electronic Energy	-3373.29448715	Eh
One Electron Energy	-5817.90008559	Eh
Two Electron Energy	2444.60559844	Eh
Potential Energy	-2806.94526875	Eh
Kinetic Energy	1400.68787033	Eh
Virial Ratio	2.00397628
Dispersion correction	-0.082250345	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.53326	-0.19574	1.33752
y	-1.23515	1.52370	0.28855
z	-5.30148	4.99776	-0.30372
μ [Debye]			3.56258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25739842	Eh
Final Single Point Energy	-1406.35131562
Nuclear Repulsion	1967.03708873	Eh
Zero point vibrational energy	0.31139606	Eh
Dispersion correction	-0.082250345	Eh


Total enthalpy	-1406.01287323	Eh
Final Gibbs free energy	-1406.07691018	Eh

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