/GSH GSH-H_cc_004_OptFreq

Title:	/GSH GSH-H_cc_004_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303501
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_004_OptFreq
N	-0.878389	-3.327514	1.405046
H	-0.553803	-3.688923	2.291517
C	-1.097977	-4.350362	0.409553
H	-1.638909	-5.175099	0.875592
C	0.196876	-4.898033	-0.171887
O	1.290011	-4.433775	0.023556
C	-0.468673	-2.030017	1.288748
C	-0.952672	-1.107325	0.138966
O	0.142964	-1.500716	2.193579
N	-0.024823	0.000821	-0.036834
H	-1.833409	-0.661092	0.613282
C	-1.470978	-1.620903	-1.206794
H	-0.416238	0.928779	0.026122
H	-2.311222	-2.294562	-1.047388
H	-1.851890	-0.751605	-1.741589
O	-0.042518	-5.969972	-0.929725
H	0.797518	-6.285123	-1.288850
H	-1.716326	-4.014734	-0.416897
S	-0.195972	-2.395736	-2.235598
H	-0.854563	-2.287324	-3.393528
C	1.311526	0.009098	-0.050172
O	1.901746	1.106031	-0.071029
C	2.125492	-1.260905	-0.011543
H	2.588845	-1.274554	0.979536
H	1.521918	-2.160797	-0.048566
C	3.176989	-1.403983	-1.123593
H	2.675195	-1.618854	-2.065481
H	3.762869	-2.290762	-0.877345
C	4.145073	-0.238895	-1.379724
H	5.100450	-0.642935	-1.724280
N	4.397469	0.581820	-0.159744
H	3.403384	0.929589	0.105469
H	4.839043	0.055633	0.588320
C	3.742290	0.786487	-2.441819
O	4.088144	1.934810	-2.371191
O	3.057744	0.252037	-3.447674
H	2.901090	0.943094	-4.107017
H	4.961516	1.395776	-0.408488

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	1.444106
N1	C7	1.365610
N1	H2	1.010843
C3	C5	1.521401
C3	H4	1.090867
C3	H18	1.085367
C5	O16	1.334422
C5	O6	1.203610
C7	C8	1.551649
C7	O9	1.213663
C8	C12	1.530841
C8	N10	1.455952
C8	H11	1.095353
N10	C21	1.336441
N10	H13	1.009096
C12	S19	1.812304
C12	H15	1.089394
C12	H14	1.088686
O16	H17	0.966412
S19	H20	1.336524
C21	C23	1.508953
C21	O22	1.245816
C23	C26	1.537131
C23	H24	1.094130
C23	H25	1.084195
C26	C29	1.536301
C26	H28	1.090995
C26	H27	1.088632
C29	C34	1.530258
C29	N31	1.491854
C29	H30	1.093029
N31	H32	1.086042
N31	H38	1.021052
N31	H33	1.015608
C34	O36	1.328903
C34	O35	1.201353
O36	H37	0.967902

Total SCF energy

	Value	Units
Total Energy	-1406.22189981	Eh
Nuclear Repulsion	1919.99811374	Eh
Electronic Energy	-3326.22001356	Eh
One Electron Energy	-5724.69843977	Eh
Two Electron Energy	2398.47842621	Eh
Potential Energy	-2806.87876952	Eh
Kinetic Energy	1400.65686971	Eh
Virial Ratio	2.00397316
Dispersion correction	-0.084259357	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.43687	0.64167	1.07854
y	-1.00787	1.02904	0.02117
z	-0.20240	-0.59609	-0.79849
μ [Debye]			3.41139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22189981	Eh
Final Single Point Energy	-1406.3106406
Nuclear Repulsion	1919.99811374	Eh
Zero point vibrational energy	0.31072359	Eh
Dispersion correction	-0.084259357	Eh


Total enthalpy	-1405.97714521	Eh
Final Gibbs free energy	-1406.04253172	Eh

Report data

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