/GSH GSH-H_tc_341_OptFreq

Title:	/GSH GSH-H_tc_341_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302512
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_341_OptFreq
N	-2.893093	0.249892	0.974810
H	-3.577823	0.351100	1.708993
C	-3.089879	-0.840314	0.044415
H	-4.152931	-0.945935	-0.168443
C	-2.541845	-2.149612	0.600315
O	-1.362702	-2.427857	0.604528
C	-1.916722	1.210573	1.040736
C	-0.776162	1.247410	0.009866
O	-1.956321	2.060605	1.901296
N	-0.001946	0.010697	0.000025
H	-0.116971	2.023641	0.391842
C	-1.264123	1.683772	-1.375794
H	-0.467718	-0.891086	0.067287
H	-1.926612	0.948732	-1.827815
H	-1.813407	2.617708	-1.255439
O	-3.484516	-2.938531	1.098653
H	-3.071203	-3.738778	1.453921
H	-2.575856	-0.647230	-0.893908
S	0.162329	1.938053	-2.471217
H	-0.548392	2.091164	-3.593528
C	1.325726	0.009736	0.023176
O	1.980732	1.071463	0.064567
C	1.989752	-1.348409	-0.050222
H	1.328468	-2.089594	0.401178
H	2.053996	-1.614366	-1.109009
C	3.370197	-1.456955	0.608804
H	3.627074	-2.515008	0.653566
H	3.330333	-1.101219	1.641961
C	4.539684	-0.763898	-0.098842
H	5.474258	-1.107922	0.351448
N	4.473723	0.720616	0.058256
H	3.390809	0.988497	0.029634
H	4.851878	1.009677	0.956505
C	4.633137	-1.154989	-1.571474
O	4.376888	-2.250943	-1.970524
O	5.073797	-0.141967	-2.336956
H	5.155429	-0.452664	-3.249824
H	4.988264	1.193415	-0.682357

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	1.446689
N1	C7	1.371333
N1	H2	1.009021
C3	C5	1.524345
C3	H4	1.089286
C3	H18	1.087176
C5	O16	1.326410
C5	O6	1.211535
C7	C8	1.537832
C7	O9	1.210242
C8	C12	1.532505
C8	N10	1.459098
C8	H11	1.087646
N10	C21	1.327874
N10	H13	1.017192
C12	S19	1.816418
C12	H15	1.090154
C12	H14	1.087887
O16	H17	0.968214
S19	H20	1.337217
C21	C23	1.513564
C21	O22	1.248203
C23	C26	1.533534
C23	H25	1.093568
C23	H24	1.091061
C26	C29	1.532576
C26	H28	1.093412
C26	H27	1.089709
C29	C34	1.526542
C29	N31	1.494260
C29	H30	1.092951
N31	H32	1.115922
N31	H38	1.018233
N31	H33	1.016567
C34	O36	1.344008
C34	O35	1.194161
O36	H37	0.967742

Total SCF energy

	Value	Units
Total Energy	-1406.23777340	Eh
Nuclear Repulsion	1824.53113685	Eh
Electronic Energy	-3230.76891025	Eh
One Electron Energy	-5533.75935913	Eh
Two Electron Energy	2302.99044888	Eh
Potential Energy	-2806.87344731	Eh
Kinetic Energy	1400.63567392	Eh
Virial Ratio	2.00399968
Dispersion correction	-0.078555787	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.43181	-2.02364	2.40817
y	-1.29129	0.22571	-1.06558
z	0.17764	-0.35430	-0.17666
μ [Debye]			6.70860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2377734	Eh
Final Single Point Energy	-1406.32055913
Nuclear Repulsion	1824.53113685	Eh
Zero point vibrational energy	0.30947689	Eh
Dispersion correction	-0.078555787	Eh


Total enthalpy	-1405.98795845	Eh
Final Gibbs free energy	-1406.05439478	Eh

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