/GSH GSH-H_tt_008_OptFreq

Title:	/GSH GSH-H_tt_008_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302470
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_008_OptFreq
N	-0.419705	1.185431	2.603724
H	-0.793383	0.250125	2.572503
C	-0.406556	1.868681	3.877936
H	-1.206813	2.606258	3.951924
C	0.910165	2.579773	4.138060
O	1.985110	2.266053	3.673921
C	-0.520791	1.957052	1.473545
C	-0.753584	1.221098	0.144655
O	-0.444241	3.162927	1.515567
N	-0.002079	-0.019744	0.047983
H	-0.392204	1.912640	-0.616470
C	-2.245519	0.973027	-0.090130
H	-0.499105	-0.891425	0.142520
H	-2.780541	1.908227	0.067809
H	-2.412988	0.665448	-1.120372
O	0.751738	3.573517	4.999452
H	1.609371	3.987697	5.166533
H	-0.536090	1.136630	4.677780
S	-2.956921	-0.284237	1.018557
H	-3.179422	-1.229301	0.100058
C	1.337974	0.001238	0.029059
O	1.955999	1.069825	0.005629
C	2.093154	-1.306850	0.130681
H	1.502891	-2.146480	-0.236977
H	2.959611	-1.206645	-0.522900
C	2.541148	-1.596073	1.587014
H	3.496687	-2.125756	1.576415
H	1.823437	-2.262675	2.066801
C	2.616548	-0.372186	2.502808
H	1.653431	0.131836	2.533370
N	3.576087	0.672332	2.034142
H	4.543333	0.358192	2.052175
H	3.259316	0.954360	1.074889
C	2.908637	-0.794225	3.931360
O	2.089476	-1.323953	4.623190
O	4.173627	-0.529173	4.294724
H	4.305703	-0.832086	5.204387
H	3.459991	1.490641	2.641836

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	1.445898
N1	C7	1.372196
N1	H2	1.007674
C3	C5	1.518904
C3	H18	1.091984
C3	H4	1.090828
C5	O16	1.324622
C5	O6	1.212168
C7	C8	1.536805
C7	O9	1.209033
C8	C12	1.530534
C8	N10	1.453889
C8	H11	1.090017
N10	C21	1.340351
N10	H13	1.007869
C12	S19	1.820987
C12	H14	1.088941
C12	H15	1.088140
O16	H17	0.966952
S19	H20	1.336523
C21	C23	1.513842
C21	O22	1.234659
C23	C26	1.550888
C23	H24	1.090212
C23	H25	1.089934
C26	C29	1.530445
C26	H27	1.092580
C26	H28	1.090717
C29	C34	1.517957
C29	N31	1.493781
C29	H30	1.087459
N31	H33	1.048833
N31	H38	1.025865
N31	H32	1.017140
C34	O36	1.342567
C34	O35	1.195937
O36	H37	0.967826

Total SCF energy

	Value	Units
Total Energy	-1406.24733129	Eh
Nuclear Repulsion	1940.93994762	Eh
Electronic Energy	-3347.18727891	Eh
One Electron Energy	-5765.41069605	Eh
Two Electron Energy	2418.22341713	Eh
Potential Energy	-2806.92513399	Eh
Kinetic Energy	1400.67780270	Eh
Virial Ratio	2.00397631
Dispersion correction	-0.083444048	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.02742	-1.01444	2.01298
y	-6.84885	5.05849	-1.79037
z	-6.00729	5.78102	-0.22627
μ [Debye]			6.87165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24733129	Eh
Final Single Point Energy	-1406.33686184
Nuclear Repulsion	1940.93994762	Eh
Zero point vibrational energy	0.31095137	Eh
Dispersion correction	-0.083444048	Eh


Total enthalpy	-1406.00129934	Eh
Final Gibbs free energy	-1406.06691548	Eh

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