/GSH GSH-H_tt_020_OptFreq

Title:	/GSH GSH-H_tt_020_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302458
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_020_OptFreq
N	-0.263158	3.371197	-1.129521
H	-0.147234	3.816910	-0.231884
C	0.020584	4.202133	-2.279504
H	0.831483	3.777491	-2.876160
C	0.426797	5.567863	-1.773939
O	0.518856	5.849194	-0.606506
C	-0.490018	2.067100	-1.251084
C	-0.759281	1.260687	0.033366
O	-0.546423	1.506825	-2.345974
N	0.014682	0.020766	-0.001675
H	-1.804471	0.954134	-0.040427
C	-0.575747	2.020684	1.347200
H	-0.481926	-0.850716	-0.058712
H	0.418209	2.459949	1.407121
H	-1.328937	2.805793	1.405300
O	0.670706	6.410353	-2.777426
H	0.919061	7.266138	-2.401854
H	-0.850382	4.296743	-2.931121
S	-0.823752	0.856947	2.717681
H	-1.081952	1.775516	3.653683
C	1.347801	0.004903	0.002540
O	2.005452	1.056759	0.026096
C	2.065089	-1.328014	-0.009704
H	2.709586	-1.309077	0.872423
H	1.369737	-2.154960	0.132361
C	2.908621	-1.609901	-1.277701
H	2.300111	-2.146132	-2.004027
H	3.722718	-2.283605	-1.001609
C	3.488272	-0.419808	-2.040397
H	4.160756	-0.788392	-2.817933
N	4.267852	0.512810	-1.163370
H	3.569238	0.845776	-0.438122
H	5.086936	0.079664	-0.745763
C	2.450104	0.492781	-2.713784
O	2.699104	1.656094	-2.911562
O	1.335053	-0.140627	-2.989658
H	0.585559	0.507006	-3.061787
H	4.533252	1.330848	-1.716875

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	1.446867
N1	C7	1.329252
N1	H2	1.008886
C3	C5	1.511894
C3	H4	1.092647
C3	H18	1.091851
C5	O16	1.332767
C5	O6	1.204376
C7	C8	1.540330
C7	O9	1.231208
C8	C12	1.528869
C8	N10	1.462071
C8	H11	1.091715
N10	C21	1.333220
N10	H13	1.004666
C12	S19	1.814940
C12	H15	1.089526
C12	H14	1.088344
O16	H17	0.967007
S19	H20	1.336614
C21	C23	1.513711
C21	O22	1.240750
C23	C26	1.548813
C23	H24	1.092650
C23	H25	1.089742
C26	C29	1.527751
C26	H28	1.092180
C26	H27	1.088750
C29	C34	1.537550
C29	N31	1.498899
C29	H30	1.092086
N31	H32	1.060619
N31	H38	1.022737
N31	H33	1.016322
C34	O36	1.311736
C34	O35	1.205991
O36	H37	0.993163

Total SCF energy

	Value	Units
Total Energy	-1406.24825794	Eh
Nuclear Repulsion	1918.19630166	Eh
Electronic Energy	-3324.44455960	Eh
One Electron Energy	-5720.84290464	Eh
Two Electron Energy	2396.39834504	Eh
Potential Energy	-2806.90759017	Eh
Kinetic Energy	1400.65933223	Eh
Virial Ratio	2.00399021
Dispersion correction	-0.082257080	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.06387	-4.25550	2.80837
y	-8.77199	6.85648	-1.91551
z	2.16276	-1.94246	0.22030
μ [Debye]			8.65878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24825794	Eh
Final Single Point Energy	-1406.33619066
Nuclear Repulsion	1918.19630166	Eh
Zero point vibrational energy	0.3105359	Eh
Dispersion correction	-0.082257080	Eh


Total enthalpy	-1406.00234632	Eh
Final Gibbs free energy	-1406.06732134	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License