/GSH GSH-H_cc_007_OptFreq

Title:	/GSH GSH-H_cc_007_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303498
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_cc_007_OptFreq
N	-2.574717	-1.487604	-1.760603
H	-3.316042	-1.100047	-2.324171
C	-1.830527	-2.610280	-2.299527
H	-1.699661	-3.407497	-1.568374
C	-0.450349	-2.213300	-2.808595
O	0.553797	-2.833047	-2.554428
C	-2.090523	-0.621179	-0.835762
C	-0.908373	-1.074919	0.040338
O	-2.571282	0.474696	-0.630958
N	0.027032	0.038468	0.039384
H	-0.411280	-1.958296	-0.345439
C	-1.456399	-1.368863	1.444245
H	-0.411080	0.953345	0.055550
H	-2.030655	-0.516488	1.803437
H	-2.136560	-2.220220	1.387015
O	-0.478409	-1.088666	-3.518222
H	0.431347	-0.816222	-3.719626
H	-2.398422	-3.024097	-3.133476
S	-0.179986	-1.809447	2.643861
H	0.138847	-0.563274	3.009903
C	1.352562	0.032319	0.025231
O	1.967205	1.125880	0.042052
C	2.157845	-1.249440	0.015270
H	2.726630	-1.225516	0.948872
H	1.531864	-2.133099	0.080380
C	3.104633	-1.430759	-1.191286
H	2.542696	-1.835521	-2.031480
H	3.838791	-2.190383	-0.916014
C	3.848741	-0.201604	-1.706960
H	4.699690	-0.522715	-2.313342
N	4.357107	0.648309	-0.586064
H	3.419486	0.974768	-0.099819
H	4.950870	0.117628	0.045866
C	2.992830	0.673912	-2.624413
O	2.046561	0.276223	-3.243564
O	3.480375	1.914362	-2.701272
H	2.932431	2.438814	-3.302569
H	4.870125	1.457315	-0.930013

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	1.450744
N1	C7	1.356638
N1	H2	1.008649
C3	C5	1.523691
C3	H18	1.090514
C3	H4	1.089617
C5	O16	1.330098
C5	O6	1.207061
C7	C8	1.539776
C7	O9	1.214091
C8	C12	1.535477
C8	N10	1.454171
C8	H11	1.084565
N10	C21	1.325620
N10	H13	1.014497
C12	S19	1.806218
C12	H15	1.091193
C12	H14	1.088730
O16	H17	0.970796
S19	H20	1.337381
C21	C23	1.513766
C21	O22	1.254569
C23	C26	1.544364
C23	H24	1.093481
C23	H25	1.084871
C26	C29	1.526577
C26	H28	1.091692
C26	H27	1.088821
C29	C34	1.529978
C29	N31	1.495726
C29	H30	1.093127
N31	H32	1.105506
N31	H38	1.017831
N31	H33	1.016618
C34	O36	1.335037
C34	O35	1.198720
O36	H37	0.967910

Total SCF energy

	Value	Units
Total Energy	-1406.23645739	Eh
Nuclear Repulsion	1936.69670528	Eh
Electronic Energy	-3342.93316267	Eh
One Electron Energy	-5757.01776414	Eh
Two Electron Energy	2414.08460147	Eh
Potential Energy	-2806.87648666	Eh
Kinetic Energy	1400.64002927	Eh
Virial Ratio	2.00399562
Dispersion correction	-0.083626980	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.54272	-3.90808	3.63464
y	-3.12504	3.63949	0.51445
z	2.71769	-3.10737	-0.38969
μ [Debye]			9.38302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23645739	Eh
Final Single Point Energy	-1406.32542638
Nuclear Repulsion	1936.69670528	Eh
Zero point vibrational energy	0.31035529	Eh
Dispersion correction	-0.083626980	Eh


Total enthalpy	-1405.99246998	Eh
Final Gibbs free energy	-1406.05785708	Eh

Report data

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