/GSH GSH-H_tt_246_OptFreq

Title:	/GSH GSH-H_tt_246_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302238
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_246_OptFreq
N	-1.705248	0.958636	2.460611
H	-2.418297	0.394699	2.036000
C	-1.717817	1.133660	3.889706
H	-1.605795	2.190668	4.145620
C	-0.598669	0.396261	4.602843
O	0.368620	-0.112717	4.078570
C	-0.757933	1.555400	1.698089
C	-0.758367	1.234755	0.193885
O	0.112465	2.252487	2.191496
N	0.027335	0.017590	0.017320
H	-0.208812	2.046814	-0.281105
C	-2.134612	1.094780	-0.441889
H	-0.448196	-0.868903	-0.009032
H	-2.700024	0.270818	0.002334
H	-2.689635	2.019350	-0.286956
O	-0.803569	0.393007	5.914023
H	-0.069688	-0.059527	6.352190
H	-2.670653	0.798030	4.296901
S	-1.913467	0.778979	-2.214360
H	-3.208291	0.860576	-2.538353
C	1.375970	0.041484	-0.022399
O	2.009471	1.094755	-0.041678
C	2.094497	-1.275363	0.124583
H	1.462833	-2.121229	-0.150936
H	2.962451	-1.263345	-0.532118
C	2.540825	-1.456558	1.587947
H	3.136847	-2.367246	1.643919
H	1.672864	-1.604347	2.235671
C	3.399695	-0.346016	2.206507
H	3.808465	-0.729250	3.144990
N	2.614026	0.878504	2.567778
H	2.296936	1.355636	1.705360
H	1.775654	0.635576	3.115420
C	4.599814	0.033737	1.344811
O	5.153046	-0.735823	0.618138
O	4.980267	1.301465	1.565070
H	5.748949	1.495090	1.010450
H	3.185156	1.536472	3.093448

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	1.439828
N1	C7	1.354612
N1	H2	1.003373
C3	C5	1.518161
C3	H4	1.093301
C3	H18	1.089198
C5	O16	1.327097
C5	O6	1.212258
C7	C8	1.538000
C7	O9	1.219415
C8	C12	1.522449
C8	N10	1.459450
C8	H11	1.089526
N10	C21	1.349431
N10	H13	1.006327
C12	S19	1.813915
C12	H14	1.093590
C12	H15	1.089442
O16	H17	0.967139
S19	H20	1.337235
C21	C23	1.507306
C21	O22	1.229258
C23	C26	1.540608
C23	H24	1.091054
C23	H25	1.088460
C26	C29	1.534137
C26	H28	1.093044
C26	H27	1.089829
C29	C34	1.525457
C29	N31	1.499080
C29	H30	1.093029
N31	H32	1.035358
N31	H33	1.030434
N31	H38	1.017566
C34	O36	1.341787
C34	O35	1.194296
O36	H37	0.967453

Total SCF energy

	Value	Units
Total Energy	-1406.24999492	Eh
Nuclear Repulsion	1889.80152719	Eh
Electronic Energy	-3296.05152212	Eh
One Electron Energy	-5663.68603230	Eh
Two Electron Energy	2367.63451018	Eh
Potential Energy	-2806.92480406	Eh
Kinetic Energy	1400.67480914	Eh
Virial Ratio	2.00398036
Dispersion correction	-0.081434483	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.97632	3.13762	-0.83870
y	-3.98698	3.18155	-0.80543
z	3.26212	-0.86910	2.39302
μ [Debye]			6.76266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24999492	Eh
Final Single Point Energy	-1406.33663576
Nuclear Repulsion	1889.80152719	Eh
Zero point vibrational energy	0.31073854	Eh
Dispersion correction	-0.081434483	Eh


Total enthalpy	-1406.0012242	Eh
Final Gibbs free energy	-1406.06705452	Eh

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