/GSH GSH-H_tt_012_OptFreq

Title:	/GSH GSH-H_tt_012_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302466
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_012_OptFreq
N	-3.076458	1.634421	0.779448
H	-2.817382	2.596640	0.618634
C	-4.479855	1.312163	0.869210
H	-5.000421	2.071918	1.452811
C	-5.119699	1.228160	-0.508473
O	-4.565154	1.505220	-1.540364
C	-2.213035	0.693921	0.346192
C	-0.825492	1.195212	-0.067579
O	-2.483227	-0.493905	0.268318
N	0.014779	0.007238	-0.080757
H	-0.434941	1.909022	0.658934
C	-0.848576	1.847850	-1.461828
H	-0.508172	-0.861762	-0.085910
H	0.183064	2.003640	-1.774350
H	-1.327264	1.181424	-2.178661
O	-6.387783	0.819575	-0.425064
H	-6.756889	0.792732	-1.318220
H	-4.611698	0.355454	1.372864
S	-1.644231	3.469890	-1.516091
H	-2.876122	3.024687	-1.796399
C	1.335678	0.033450	-0.068849
O	1.979468	1.103316	-0.040240
C	2.069952	-1.294690	-0.108295
H	2.725199	-1.252359	-0.982659
H	1.377069	-2.117112	-0.284255
C	2.889123	-1.618592	1.157264
H	3.565834	-2.442549	0.917587
H	2.232119	-1.980582	1.947843
C	3.691283	-0.453778	1.752533
H	3.023357	0.216729	2.296633
N	4.324216	0.380429	0.692991
H	4.883623	-0.182943	0.055355
H	4.955959	1.064535	1.108109
C	4.788971	-0.912504	2.701109
O	5.936680	-0.585076	2.565741
O	4.307116	-1.689073	3.665021
H	5.030618	-1.947447	4.254657
H	3.483041	0.842353	0.194501

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	1.442716
N1	C7	1.348240
N1	H2	1.009379
C3	C5	1.521337
C3	H4	1.090324
C3	H18	1.089193
C5	O16	1.334892
C5	O6	1.203778
C7	C8	1.532245
C7	O9	1.220655
C8	C12	1.539610
C8	N10	1.455167
C8	H11	1.090814
N10	C21	1.321213
N10	H13	1.014231
C12	S19	1.807491
C12	H15	1.089548
C12	H14	1.089138
O16	H17	0.966792
S19	H20	1.339527
C21	C23	1.518114
C21	O22	1.248958
C23	C26	1.541945
C23	H24	1.093459
C23	H25	1.089691
C26	C29	1.534470
C26	H27	1.092835
C26	H28	1.089819
C29	C34	1.521560
C29	N31	1.489676
C29	H30	1.091673
N31	H38	1.081407
N31	H33	1.019521
N31	H32	1.018285
C34	O36	1.328296
C34	O35	1.201153
O36	H37	0.968444

Total SCF energy

	Value	Units
Total Energy	-1406.25525146	Eh
Nuclear Repulsion	1745.96786935	Eh
Electronic Energy	-3152.22312081	Eh
One Electron Energy	-5376.97632365	Eh
Two Electron Energy	2224.75320284	Eh
Potential Energy	-2806.90910921	Eh
Kinetic Energy	1400.65385775	Eh
Virial Ratio	2.00399913
Dispersion correction	-0.077642282	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.47126	-4.82979	3.64146
y	-5.02568	3.63136	-1.39432
z	0.41743	0.81045	1.22787
μ [Debye]			10.39097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25525146	Eh
Final Single Point Energy	-1406.33818495
Nuclear Repulsion	1745.96786935	Eh
Zero point vibrational energy	0.31061717	Eh
Dispersion correction	-0.077642282	Eh


Total enthalpy	-1406.00385622	Eh
Final Gibbs free energy	-1406.07002591	Eh

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