/GSH GSH-H_tc_082_OptFreq

Title:	/GSH GSH-H_tc_082_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302760
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_tc_082_OptFreq
N	-3.092687	0.826571	1.016664
H	-3.741148	0.622162	1.762962
C	-3.601105	0.744525	-0.339922
H	-2.827103	0.426559	-1.031470
C	-4.241217	2.009676	-0.893559
O	-4.224066	2.292398	-2.056229
C	-1.819881	0.919297	1.433136
C	-0.670849	1.309463	0.495039
O	-1.549404	0.652766	2.610399
N	-0.057697	0.055708	0.036335
H	0.046965	1.786164	1.166395
C	-0.925818	2.330423	-0.611806
H	-0.530329	-0.805495	0.249572
H	0.034973	2.504958	-1.095824
H	-1.617457	2.007262	-1.384046
O	-4.864933	2.719825	0.059378
H	-5.278984	3.484672	-0.364650
H	-4.376480	-0.025448	-0.360900
S	-1.392585	3.937934	0.067839
H	-2.556017	3.573342	0.618166
C	1.305934	0.013126	-0.056952
O	1.976704	1.012343	-0.185495
C	1.971438	-1.357285	0.074464
H	1.254366	-2.131417	0.364260
H	2.355168	-1.632155	-0.909587
C	3.162981	-1.250879	1.037427
H	3.695898	-0.328276	0.802511
H	3.865602	-2.073421	0.872586
C	2.830646	-1.196351	2.532934
H	3.729569	-0.962906	3.101240
N	2.343438	-2.551823	3.012972
H	1.349752	-2.634105	2.778126
H	2.873036	-3.313468	2.589488
C	1.749665	-0.160231	2.871562
O	2.002085	1.001085	2.964705
O	0.555422	-0.740107	2.981667
H	-0.208288	-0.066387	2.960365
H	2.412291	-2.631848	4.027962

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	1.451050
N1	C7	1.342417
N1	H2	1.009577
C3	C5	1.522125
C3	H18	1.092934
C3	H4	1.085551
C5	O16	1.342171
C5	O6	1.196673
C7	C8	1.533796
C7	O9	1.236990
C8	C12	1.527244
C8	N10	1.469104
C8	H11	1.092346
N10	C21	1.367481
N10	H13	1.005247
C12	S19	1.806621
C12	H14	1.089888
C12	H15	1.085888
O16	H17	0.967589
S19	H20	1.337670
C21	C23	1.529115
C21	O22	1.210327
C23	C26	1.535707
C23	H24	1.094283
C23	H25	1.091402
C26	C29	1.532958
C26	H28	1.094269
C26	H27	1.091046
C29	C34	1.535166
C29	N31	1.518260
C29	H30	1.088821
N31	H32	1.024370
N31	H38	1.020465
N31	H33	1.019763
C34	O36	1.332139
C34	O35	1.192076
O36	H37	1.018629

Total SCF energy

	Value	Units
Total Energy	-1406.20137527	Eh
Nuclear Repulsion	1882.72630075	Eh
Electronic Energy	-3288.92767603	Eh
One Electron Energy	-5650.04655708	Eh
Two Electron Energy	2361.11888105	Eh
Potential Energy	-2806.80407048	Eh
Kinetic Energy	1400.60269520	Eh
Virial Ratio	2.00399734
Dispersion correction	-0.082869671	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.97955	-6.92147	2.05808
y	-15.95053	9.66511	-6.28542
z	1.18090	1.08237	2.26327
μ [Debye]			17.76797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20137527	Eh
Final Single Point Energy	-1406.28961347
Nuclear Repulsion	1882.72630075	Eh
Zero point vibrational energy	0.31022297	Eh
Dispersion correction	-0.082869671	Eh


Total enthalpy	-1405.95549699	Eh
Final Gibbs free energy	-1406.02120788	Eh

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