/GSH GSH-H_cc_128_OptFreq

Title:	/GSH GSH-H_cc_128_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303377
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_128_OptFreq
N	-1.143801	-0.845692	-2.674558
H	-1.085551	-1.309502	-3.568579
C	-1.063068	0.595521	-2.694725
H	-1.510999	0.961212	-3.620901
C	0.381177	1.073563	-2.647013
O	1.334166	0.379909	-2.942611
C	-0.801922	-1.662103	-1.640645
C	-0.875646	-1.147277	-0.194526
O	-0.443803	-2.813733	-1.856631
N	0.004255	-0.009681	0.016123
H	-0.555746	-1.990790	0.417946
C	-2.315289	-0.816723	0.195401
H	-0.408834	0.877251	0.266282
H	-2.729858	-0.034894	-0.440619
H	-2.915493	-1.716757	0.067060
O	0.475868	2.324352	-2.250406
H	1.408326	2.560951	-2.131316
H	-1.616849	1.056029	-1.881195
S	-2.329130	-0.287609	1.930861
H	-3.654933	-0.141235	2.024387
C	1.372798	-0.020673	0.035620
O	2.001839	1.015782	0.104053
C	2.084668	-1.365524	-0.017214
H	2.372866	-1.574061	1.015884
H	1.418744	-2.177405	-0.306707
C	3.337538	-1.301364	-0.910135
H	4.243811	-1.422320	-0.319430
H	3.405197	-0.319515	-1.378333
C	3.375627	-2.375230	-1.997414
H	4.260536	-2.223721	-2.617393
N	2.174666	-2.298336	-2.891908
H	1.362856	-2.786675	-2.472404
H	1.893734	-1.315034	-3.057789
C	3.407167	-3.795536	-1.446321
O	2.548089	-4.602800	-1.675391
O	4.486697	-3.998964	-0.697816
H	4.475733	-4.910649	-0.372341
H	2.353733	-2.759011	-3.781723

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	1.443613
N1	C7	1.361023
N1	H2	1.008854
C3	C5	1.522053
C3	H4	1.091867
C3	H18	1.086541
C5	O16	1.315575
C5	O6	1.215205
C7	C8	1.536796
C7	O9	1.225215
C8	C12	1.527704
C8	N10	1.453521
C8	H11	1.090400
N10	C21	1.368726
N10	H13	1.009886
C12	S19	1.814380
C12	H14	1.089791
C12	H15	1.089393
O16	H17	0.969350
S19	H20	1.337134
C21	C23	1.522555
C21	O22	1.214337
C23	C26	1.539840
C23	H24	1.092629
C23	H25	1.089225
C26	C29	1.528664
C26	H28	1.089869
C26	H27	1.088528
C29	C34	1.523800
C29	N31	1.499446
C29	H30	1.091051
N31	H32	1.036096
N31	H33	1.036013
N31	H38	1.017869
C34	O36	1.329296
C34	O35	1.200901
O36	H37	0.968103

Total SCF energy

	Value	Units
Total Energy	-1406.22972098	Eh
Nuclear Repulsion	1948.43443281	Eh
Electronic Energy	-3354.66415380	Eh
One Electron Energy	-5779.60165505	Eh
Two Electron Energy	2424.93750125	Eh
Potential Energy	-2806.89205265	Eh
Kinetic Energy	1400.66233167	Eh
Virial Ratio	2.00397483
Dispersion correction	-0.085649603	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27680	0.80694	0.53014
y	-0.23580	-0.13733	-0.37313
z	-3.23028	1.00561	-2.22467
μ [Debye]			5.88985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22972098	Eh
Final Single Point Energy	-1406.32240977
Nuclear Repulsion	1948.43443281	Eh
Zero point vibrational energy	0.311275	Eh
Dispersion correction	-0.085649603	Eh


Total enthalpy	-1405.98628588	Eh
Final Gibbs free energy	-1406.05104957	Eh

Report data

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