/GSH GSH-H_tt_194_OptFreq

Title:	/GSH GSH-H_tt_194_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302288
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_194_OptFreq
N	0.401814	2.841878	-1.780062
H	0.654116	3.269315	-0.893559
C	1.188733	3.186203	-2.956199
H	0.550774	3.196645	-3.841665
C	2.322512	2.179428	-3.157379
O	3.492057	2.430689	-2.942275
C	-0.266800	1.687987	-1.717897
C	-0.804297	1.194948	-0.366601
O	-0.419745	0.945800	-2.694126
N	0.036291	0.056268	0.035233
H	-1.766926	0.750215	-0.627033
C	-1.109264	2.200223	0.747170
H	-0.413269	-0.842925	0.038886
H	-1.897155	2.867616	0.391755
H	-1.522375	1.643670	1.588250
O	1.970418	0.971252	-3.571702
H	0.978756	0.876711	-3.498959
H	1.623510	4.171049	-2.811037
S	0.180744	3.316038	1.354771
H	1.071281	2.385408	1.708821
C	1.390007	0.071730	-0.049571
O	2.020167	1.111757	-0.189818
C	2.111245	-1.264282	-0.013463
H	2.685083	-1.325832	0.912486
H	1.409670	-2.098994	-0.020588
C	3.041829	-1.380779	-1.234021
H	2.469189	-1.128240	-2.129039
H	3.370470	-2.416718	-1.339210
C	4.265861	-0.448847	-1.172223
H	4.003809	0.445622	-0.606672
N	4.690235	0.013514	-2.532221
H	4.374925	-0.623637	-3.261344
H	4.298929	0.968824	-2.751823
C	5.497460	-1.079997	-0.540422
O	6.581415	-1.055215	-1.062661
O	5.228709	-1.630210	0.639160
H	6.047553	-1.992162	1.008196
H	5.717021	0.028918	-2.549443

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	1.456399
N1	C7	1.335056
N1	H2	1.015995
C3	C5	1.529550
C3	H4	1.091399
C3	H18	1.086289
C5	O16	1.324886
C5	O6	1.215417
C7	C8	1.535575
C7	O9	1.235822
C8	C12	1.531035
C8	N10	1.471275
C8	H11	1.091910
N10	C21	1.356458
N10	H13	1.005319
C12	S19	1.810619
C12	H14	1.092019
C12	H15	1.089875
O16	H17	0.998811
S19	H20	1.335844
C21	C23	1.518689
C21	O22	1.224103
C23	C26	1.539260
C23	H24	1.091082
C23	H25	1.090414
C26	C29	1.539666
C26	H27	1.092131
C26	H28	1.091897
C29	C34	1.521302
C29	N31	1.497820
C29	H30	1.090227
N31	H33	1.055444
N31	H38	1.027046
N31	H32	1.018333
C34	O36	1.329050
C34	O35	1.203456
O36	H37	0.968350

Total SCF energy

	Value	Units
Total Energy	-1406.24602586	Eh
Nuclear Repulsion	1936.09921354	Eh
Electronic Energy	-3342.34523939	Eh
One Electron Energy	-5755.76855323	Eh
Two Electron Energy	2413.42331383	Eh
Potential Energy	-2806.90847971	Eh
Kinetic Energy	1400.66245385	Eh
Virial Ratio	2.00398638
Dispersion correction	-0.084057416	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.52799	2.95301	0.42503
y	-5.78543	3.92539	-1.86004
z	-0.23498	0.14297	-0.09201
μ [Debye]			4.85533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24602586	Eh
Final Single Point Energy	-1406.33609598
Nuclear Repulsion	1936.09921354	Eh
Zero point vibrational energy	0.31192791	Eh
Dispersion correction	-0.084057416	Eh


Total enthalpy	-1406.00127914	Eh
Final Gibbs free energy	-1406.06521355	Eh

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