/GSH GSH-H_tt_040_OptFreq

Title:	/GSH GSH-H_tt_040_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302438
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_040_OptFreq
N	-0.095651	1.490770	2.409833
H	-0.226154	0.495688	2.457608
C	0.596606	2.148256	3.508029
H	0.177633	3.142825	3.660587
C	2.075465	2.220067	3.141911
O	2.888868	1.405910	3.533878
C	-0.243549	2.120723	1.219075
C	-0.748065	1.248958	0.062627
O	0.036032	3.297132	1.064870
N	0.027720	0.007809	-0.000360
H	-0.573822	1.843291	-0.835432
C	-2.231936	0.902633	0.189641
H	-0.460763	-0.868740	-0.083086
H	-2.566912	0.396083	-0.716723
H	-2.388150	0.219033	1.028243
O	2.429526	3.160878	2.282258
H	1.630916	3.569980	1.880768
H	0.484078	1.558244	4.413371
S	-3.278765	2.324723	0.552072
H	-2.979356	3.027646	-0.547029
C	1.375796	0.029418	-0.049243
O	1.980607	1.099107	-0.063876
C	2.088232	-1.309712	-0.032752
H	1.768089	-1.863203	0.855351
H	1.744493	-1.891080	-0.892748
C	3.615437	-1.216711	-0.079182
H	3.935223	-0.625026	-0.940506
H	3.997108	-2.226642	-0.231050
C	4.292580	-0.667153	1.188922
H	3.789290	-1.036928	2.083803
N	4.297702	0.822758	1.240972
H	3.551633	1.182694	0.613295
H	4.064745	1.162380	2.193888
C	5.756812	-1.096165	1.243947
O	6.663840	-0.321108	1.099812
O	5.880202	-2.402739	1.448155
H	6.820773	-2.631995	1.462219
H	5.227852	1.154765	0.969219

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	1.455178
N1	C7	1.355219
N1	H2	1.004740
C3	C5	1.525196
C3	H4	1.089945
C3	H18	1.086472
C5	O16	1.322682
C5	O6	1.215777
C7	C8	1.533585
C7	O9	1.218968
C8	C12	1.529035
C8	N10	1.465012
C8	H11	1.090918
N10	C21	1.349135
N10	H13	1.006875
C12	S19	1.802650
C12	H15	1.093145
C12	H14	1.091008
O16	H17	0.983024
S19	H20	1.338570
C21	C23	1.516940
C21	O22	1.228920
C23	C26	1.530738
C23	H24	1.094336
C23	H25	1.093498
C26	C29	1.539034
C26	H27	1.092810
C26	H28	1.090274
C29	C34	1.526779
C29	N31	1.490829
C29	H30	1.091259
N31	H32	1.039303
N31	H33	1.038105
N31	H38	1.024333
C34	O36	1.328180
C34	O35	1.201744
O36	H37	0.968210

Total SCF energy

	Value	Units
Total Energy	-1406.25498583	Eh
Nuclear Repulsion	1878.30497184	Eh
Electronic Energy	-3284.55995767	Eh
One Electron Energy	-5639.90301945	Eh
Two Electron Energy	2355.34306179	Eh
Potential Energy	-2806.91172810	Eh
Kinetic Energy	1400.65674227	Eh
Virial Ratio	2.00399687
Dispersion correction	-0.081779630	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80353	1.43751	0.63398
y	-8.40417	5.54147	-2.86270
z	-3.42112	2.96345	-0.45768
μ [Debye]			7.54296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25498583	Eh
Final Single Point Energy	-1406.34217768
Nuclear Repulsion	1878.30497184	Eh
Zero point vibrational energy	0.31091702	Eh
Dispersion correction	-0.081779630	Eh


Total enthalpy	-1406.00779237	Eh
Final Gibbs free energy	-1406.07259276	Eh

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