/GSH GSH-H_ct_227_OptFreq

Title:	/GSH GSH-H_ct_227_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302912
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_ct_227_OptFreq
N	-0.567488	-2.550242	-2.404770
H	-1.050905	-3.238891	-1.854183
C	-0.163257	-2.899524	-3.743392
H	-0.757348	-3.738698	-4.102742
C	1.310380	-3.256370	-3.848767
O	2.139042	-3.073913	-2.985864
C	-0.212428	-1.382717	-1.833388
C	-0.696190	-1.185166	-0.387547
O	0.445305	-0.539797	-2.432874
N	0.021322	-0.131686	0.275783
H	-0.547663	-2.130781	0.144459
C	-2.205052	-0.887878	-0.365176
H	-0.415984	0.780706	0.248133
H	-2.751427	-1.676202	-0.881473
H	-2.539634	-0.880693	0.672580
O	1.581505	-3.779628	-5.037558
H	2.524276	-3.990215	-5.090212
H	-0.337372	-2.061677	-4.422372
S	-2.664817	0.731167	-1.021000
H	-2.226392	0.540272	-2.271606
C	1.367572	-0.095402	0.481275
O	1.933011	0.936008	0.793141
C	2.143146	-1.398605	0.332108
H	1.998707	-1.975855	1.249391
H	1.747412	-2.016889	-0.475375
C	3.639748	-1.156990	0.129438
H	4.133822	-2.113534	-0.061194
H	4.078044	-0.735203	1.032001
C	3.946521	-0.177017	-1.002235
H	3.623911	0.820721	-0.701663
N	3.212926	-0.520178	-2.259546
H	3.179955	-1.532298	-2.428629
H	2.223874	-0.220805	-2.251541
C	5.416390	-0.108854	-1.385056
O	5.787282	-0.158397	-2.530557
O	6.202175	0.034134	-0.327341
H	7.119672	0.113102	-0.625967
H	3.713533	-0.100294	-3.046948

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	1.441287
N1	C7	1.347464
N1	H2	1.005522
C3	C5	1.519885
C3	H18	1.092391
C3	H4	1.089169
C5	O16	1.326850
C5	O6	1.210195
C7	C8	1.537371
C7	O9	1.225769
C8	C12	1.538033
C8	N10	1.436889
C8	H11	1.095116
N10	C21	1.362326
N10	H13	1.012156
C12	S19	1.806321
C12	H15	1.090383
C12	H14	1.089286
O16	H17	0.967438
S19	H20	1.338907
C21	C23	1.523845
C21	O22	1.216876
C23	C26	1.529467
C23	H24	1.093384
C23	H25	1.091288
C26	C29	1.528117
C26	H27	1.093355
C26	H28	1.088406
C29	C34	1.520432
C29	N31	1.495577
C29	H30	1.090826
N31	H33	1.033398
N31	H32	1.026676
N31	H38	1.023187
C34	O36	1.325392
C34	O35	1.205068
O36	H37	0.968098

Total SCF energy

	Value	Units
Total Energy	-1406.24279005	Eh
Nuclear Repulsion	1855.81610328	Eh
Electronic Energy	-3262.05889334	Eh
One Electron Energy	-5596.00703210	Eh
Two Electron Energy	2333.94813877	Eh
Potential Energy	-2806.90349123	Eh
Kinetic Energy	1400.66070117	Eh
Virial Ratio	2.00398533
Dispersion correction	-0.081984998	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.59494	2.08150	0.48656
y	-6.19669	3.82241	-2.37428
z	1.75399	-2.83148	-1.07748
μ [Debye]			6.74172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24279005	Eh
Final Single Point Energy	-1406.34190477
Nuclear Repulsion	1855.81610328	Eh
Zero point vibrational energy	0.31100331	Eh
Dispersion correction	-0.081984998	Eh


Total enthalpy	-1405.9931359	Eh
Final Gibbs free energy	-1406.05917978	Eh

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