/GSH GSH-H_tt_243_OptFreq

Title:	/GSH GSH-H_tt_243_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302241
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_243_OptFreq
N	-0.483661	1.104212	2.517942
H	-0.431726	0.106440	2.386034
C	-0.720313	1.614160	3.839407
H	-1.068656	2.645280	3.733131
C	0.499879	1.599898	4.744376
O	1.539728	1.035390	4.486858
C	-0.724385	1.913328	1.437280
C	-0.726169	1.244882	0.054315
O	-0.973947	3.093266	1.542780
N	0.016494	0.002687	-0.001574
H	-0.255061	1.969271	-0.609608
C	-2.170624	1.030994	-0.398794
H	-0.497304	-0.862572	0.060866
H	-2.695559	1.982578	-0.349180
H	-2.173804	0.670768	-1.425942
O	0.368750	2.225613	5.907932
H	-0.484060	2.669288	5.986080
H	-1.507130	1.047065	4.349880
S	-2.985936	-0.198508	0.671058
H	-3.864984	-0.646981	-0.229361
C	1.367918	0.009275	0.011375
O	2.017144	1.043280	0.016382
C	2.059050	-1.343092	0.127767
H	1.352364	-2.130705	0.390584
H	2.499116	-1.595445	-0.838352
C	3.177589	-1.220522	1.170150
H	3.924115	-0.524248	0.782475
H	3.658273	-2.186368	1.341748
C	2.622839	-0.635470	2.470777
H	2.020250	0.241237	2.256778
N	3.704499	-0.136617	3.383378
H	4.240433	-0.899687	3.796709
H	4.334109	0.482492	2.872923
C	1.742533	-1.619696	3.214672
O	0.592525	-1.810910	2.934400
O	2.413674	-2.274093	4.172494
H	1.821576	-2.908543	4.601315
H	3.238239	0.403027	4.131010

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	1.436078
N1	C7	1.371294
N1	H2	1.007793
C3	C5	1.519224
C3	H18	1.096020
C3	H4	1.093547
C5	O16	1.327621
C5	O6	1.210897
C7	C8	1.536039
C7	O9	1.210647
C8	C12	1.528890
C8	N10	1.448351
C8	H11	1.089714
N10	C21	1.351502
N10	H13	1.008246
C12	S19	1.822359
C12	H15	1.088488
C12	H14	1.087902
O16	H17	0.964489
S19	H20	1.335892
C21	C23	1.523190
C21	O22	1.220936
C23	C26	1.533856
C23	H25	1.091204
C23	H24	1.090327
C26	C29	1.530250
C26	H28	1.092411
C26	H27	1.091966
C29	C34	1.515592
C29	N31	1.500561
C29	H30	1.085138
N31	H38	1.033232
N31	H32	1.019972
N31	H33	1.019936
C34	O36	1.340182
C34	O35	1.199014
O36	H37	0.967985

Total SCF energy

	Value	Units
Total Energy	-1406.23724051	Eh
Nuclear Repulsion	1935.27694231	Eh
Electronic Energy	-3341.51418283	Eh
One Electron Energy	-5754.78884286	Eh
Two Electron Energy	2413.27466003	Eh
Potential Energy	-2806.90500573	Eh
Kinetic Energy	1400.66776521	Eh
Virial Ratio	2.00397630
Dispersion correction	-0.083290243	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.46493	-3.05874	2.40619
y	-4.55868	2.38959	-2.16909
z	-3.89069	5.54675	1.65606
μ [Debye]			9.24783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23724051	Eh
Nuclear Repulsion	1935.27694231	Eh
Zero point vibrational energy	0.31110509	Eh
Dispersion correction	-0.083290243	Eh

Report data

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