/GSH GSH-H_tt_149_OptFreq

Title:	/GSH GSH-H_tt_149_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302331
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_149_OptFreq
N	0.160170	2.269385	-1.754359
H	0.052732	1.348593	-2.144126
C	1.053736	3.188320	-2.439799
H	1.060983	2.954440	-3.501304
C	2.468263	3.002550	-1.890208
O	3.243612	2.200009	-2.374691
C	-0.071736	2.430360	-0.425602
C	-0.737286	1.227167	0.261357
O	0.184951	3.467000	0.160665
N	0.057031	0.018482	0.034043
H	-1.691200	1.074323	-0.253925
C	-1.047747	1.491730	1.736269
H	-0.415016	-0.866929	0.108815
H	-1.532842	2.462454	1.824237
H	-1.754265	0.737841	2.087386
O	2.799912	3.715636	-0.831884
H	1.998937	4.095505	-0.427432
H	0.705955	4.210892	-2.296421
S	0.345983	1.396518	2.876929
H	0.984655	2.480002	2.423945
C	1.410761	0.037577	0.054377
O	2.044540	1.079714	0.095697
C	2.134598	-1.285475	-0.109705
H	1.537912	-2.118842	0.265190
H	2.234149	-1.454455	-1.187828
C	3.506255	-1.324298	0.581604
H	3.995033	-2.265173	0.313117
H	3.340247	-1.357582	1.660612
C	4.471845	-0.157633	0.307231
H	4.119291	0.744627	0.801026
N	4.603646	0.176305	-1.143894
H	4.285504	-0.583859	-1.740594
H	4.085257	1.040665	-1.433660
C	5.897720	-0.471957	0.781633
O	6.823144	-0.441539	0.017530
O	6.058338	-0.768498	2.066184
H	5.243198	-0.698339	2.574064
H	5.612831	0.288495	-1.323703

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	1.453523
N1	C7	1.358414
N1	H2	1.005644
C3	C5	1.528871
C3	H18	1.089570
C3	H4	1.086989
C5	O16	1.318534
C5	O6	1.216537
C7	C8	1.537057
C7	O9	1.218286
C8	C12	1.530276
C8	N10	1.464080
C8	H11	1.094910
N10	C21	1.354017
N10	H13	1.006167
C12	S19	1.803512
C12	H15	1.091238
C12	H14	1.088743
O16	H17	0.974394
S19	H20	1.336800
C21	C23	1.517013
C21	O22	1.220423
C23	C26	1.536508
C23	H25	1.095817
C23	H24	1.091367
C26	C29	1.539075
C26	H27	1.093725
C26	H28	1.092211
C29	C34	1.535245
C29	N31	1.494875
C29	H30	1.087291
N31	H33	1.048718
N31	H38	1.031199
N31	H32	1.017406
C34	O36	1.328084
C34	O35	1.200495
O36	H37	0.962973

Total SCF energy

	Value	Units
Total Energy	-1406.22825197	Eh
Nuclear Repulsion	1941.22421607	Eh
Electronic Energy	-3347.45246804	Eh
One Electron Energy	-5765.76856426	Eh
Two Electron Energy	2418.31609622	Eh
Potential Energy	-2806.89101365	Eh
Kinetic Energy	1400.66276168	Eh
Virial Ratio	2.00397347
Dispersion correction	-0.083966414	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.33743	4.28016	-1.05727
y	-7.09989	4.75592	-2.34397
z	-3.44785	2.04041	-1.40745
μ [Debye]			7.45095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22825197	Eh
Final Single Point Energy	-1406.31885464
Nuclear Repulsion	1941.22421607	Eh
Zero point vibrational energy	0.31101577	Eh
Dispersion correction	-0.083966414	Eh


Total enthalpy	-1405.98366914	Eh
Final Gibbs free energy	-1406.04785186	Eh

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