/GSH GSH-H_tc_123_OptFreq

Title:	/GSH GSH-H_tc_123_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302721
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_tc_123_OptFreq
N	-1.011377	1.853120	-2.193987
H	-1.609552	2.392195	-2.803606
C	0.373647	1.814731	-2.583557
H	0.862897	0.888848	-2.294792
C	1.179021	2.993549	-2.065190
O	0.754946	3.886496	-1.394091
C	-1.556056	1.821461	-0.934351
C	-0.882088	1.122513	0.261602
O	-2.648637	2.298872	-0.725093
N	0.023006	0.005678	-0.029637
H	-1.735070	0.656974	0.756383
C	-0.327499	2.164303	1.242736
H	-0.409524	-0.902763	-0.000427
H	0.463942	2.757420	0.797384
H	-1.144749	2.837986	1.490756
O	2.472641	2.942321	-2.485328
H	2.872682	3.780370	-2.214284
H	0.422654	1.842234	-3.673691
S	0.361282	1.437595	2.745023
H	-0.800917	1.140641	3.338703
C	1.355295	0.015981	-0.014648
O	2.015442	1.065845	-0.015196
C	2.017082	-1.352685	-0.034847
H	1.678827	-1.886297	0.857049
H	1.631562	-1.918309	-0.888334
C	3.547796	-1.347323	-0.029938
H	3.884529	-2.377330	0.087822
H	3.918074	-0.794971	0.836509
C	4.236000	-0.796050	-1.289267
H	5.279287	-1.113484	-1.295823
N	4.191838	0.697047	-1.332013
H	3.367999	1.007293	-0.717187
H	5.057546	1.116528	-1.006052
C	3.582402	-1.292218	-2.572022
O	3.064594	-0.554664	-3.369080
O	3.650311	-2.613769	-2.670181
H	3.244700	-2.894049	-3.503853
H	3.980016	1.019801	-2.281972

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	1.439281
N1	C7	1.372720
N1	H2	1.009976
C3	C5	1.518863
C3	H18	1.091582
C3	H4	1.086283
C5	O16	1.361100
C5	O6	1.194809
C7	C8	1.540475
C7	O9	1.210555
C8	C12	1.534770
C8	N10	1.466743
C8	H11	1.090465
N10	C21	1.332413
N10	H13	1.006579
C12	S19	1.805378
C12	H15	1.087778
C12	H14	1.084668
O16	H17	0.967380
S19	H20	1.338411
C21	C23	1.520400
C21	O22	1.240165
C23	C26	1.530731
C23	H25	1.094073
C23	H24	1.092994
C26	C29	1.537347
C26	H28	1.092213
C26	H27	1.090033
C29	C34	1.522772
C29	N31	1.494361
C29	H30	1.090530
N31	H32	1.073766
N31	H38	1.025408
N31	H33	1.015709
C34	O36	1.326930
C34	O35	1.203085
O36	H37	0.968548

Total SCF energy

	Value	Units
Total Energy	-1406.22939287	Eh
Nuclear Repulsion	1932.79399731	Eh
Electronic Energy	-3339.02339019	Eh
One Electron Energy	-5749.22561791	Eh
Two Electron Energy	2410.20222772	Eh
Potential Energy	-2806.87913901	Eh
Kinetic Energy	1400.64974613	Eh
Virial Ratio	2.00398361
Dispersion correction	-0.083370791	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.24003	-3.31389	3.92614
y	-7.34479	4.44593	-2.89887
z	1.27564	-2.42187	-1.14623
μ [Debye]			12.74247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22939287	Eh
Final Single Point Energy	-1406.31729456
Nuclear Repulsion	1932.79399731	Eh
Zero point vibrational energy	0.31063721	Eh
Dispersion correction	-0.083370791	Eh


Total enthalpy	-1405.98347233	Eh
Final Gibbs free energy	-1406.04873707	Eh

Report data

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