/GSH GSH-H_tc_020_OptFreq

Title:	/GSH GSH-H_tc_020_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302821
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_020_OptFreq
N	0.116414	3.555178	0.130716
H	0.263230	4.291107	-0.543815
C	0.586102	3.798354	1.480143
H	0.652554	4.881531	1.610392
C	1.968657	3.229659	1.783904
O	2.216156	2.558951	2.755589
C	-0.244484	2.386249	-0.513754
C	-0.823332	1.161728	0.234671
O	-0.237635	2.345432	-1.721038
N	0.014736	-0.013632	-0.003176
H	-1.754674	0.990610	-0.307998
C	-1.167833	1.254403	1.720004
H	-0.453546	-0.898635	-0.103565
H	-1.531125	0.273862	2.032497
H	-0.289992	1.468946	2.328837
O	2.954707	3.544182	0.930517
H	2.604081	3.939798	0.124207
H	-0.100452	3.440848	2.240074
S	-2.550761	2.365347	2.075617
H	-2.178743	3.376039	1.282291
C	1.350120	0.010283	0.018933
O	1.967332	1.076381	0.089637
C	2.063746	-1.327591	-0.020273
H	1.587243	-2.000124	0.698348
H	1.907089	-1.770041	-1.007858
C	3.568317	-1.250714	0.251930
H	4.071104	-0.679446	-0.532459
H	3.959796	-2.266669	0.196334
C	3.969670	-0.667428	1.622071
H	3.225654	-0.910677	2.381499
N	4.120499	0.815473	1.556854
H	5.112361	1.039519	1.434190
H	3.521384	1.160354	0.780657
C	5.324933	-1.210431	2.065559
O	6.318875	-0.534668	2.074852
O	5.254031	-2.492150	2.402973
H	6.135732	-2.802724	2.655692
H	3.763924	1.308157	2.385218

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	1.449377
N1	C7	1.382745
N1	H2	1.009028
C3	C5	1.525498
C3	H4	1.093002
C3	H18	1.084741
C5	O16	1.341450
C5	O6	1.206349
C7	C8	1.547468
C7	O9	1.207993
C8	C12	1.527574
C8	N10	1.463011
C8	H11	1.091407
N10	C21	1.335781
N10	H13	1.006278
C12	S19	1.809184
C12	H14	1.091372
C12	H15	1.089638
O16	H17	0.964151
S19	H20	1.337633
C21	C23	1.516808
C21	O22	1.233902
C23	C26	1.530927
C23	H24	1.093514
C23	H25	1.093448
C26	C29	1.542269
C26	H27	1.092890
C26	H28	1.090189
C29	C34	1.525868
C29	N31	1.491978
C29	H30	1.090624
N31	H33	1.039405
N31	H38	1.027653
N31	H32	1.024223
C34	O36	1.327283
C34	O35	1.201941
O36	H37	0.968359

Total SCF energy

	Value	Units
Total Energy	-1406.22687464	Eh
Nuclear Repulsion	1895.49547814	Eh
Electronic Energy	-3301.72235277	Eh
One Electron Energy	-5674.13805158	Eh
Two Electron Energy	2372.41569881	Eh
Potential Energy	-2806.86807655	Eh
Kinetic Energy	1400.64120192	Eh
Virial Ratio	2.00398794
Dispersion correction	-0.083178700	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.28465	0.34356	1.62821
y	-4.97606	3.33182	-1.64424
z	-0.79098	1.03472	0.24374
μ [Debye]			5.91425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22687464	Eh
Final Single Point Energy	-1406.31533568
Nuclear Repulsion	1895.49547814	Eh
Zero point vibrational energy	0.31110041	Eh
Dispersion correction	-0.083178700	Eh


Total enthalpy	-1405.98017815	Eh
Final Gibbs free energy	-1406.04514333	Eh

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