/GSH GSH-H_cc_046_OptFreq

Title:	/GSH GSH-H_cc_046_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303459
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_046_OptFreq
N	-2.053764	-0.696206	-2.125976
H	-2.870516	-0.374485	-2.622160
C	-0.825025	-0.828234	-2.860495
H	-0.195353	-1.618113	-2.455490
C	0.024541	0.430408	-2.962229
O	1.226171	0.409757	-3.097925
C	-2.216782	-0.719922	-0.770057
C	-0.988370	-1.079680	0.093247
O	-3.280002	-0.464255	-0.252975
N	-0.046572	0.031168	0.010573
H	-0.511434	-1.970673	-0.314719
C	-1.436362	-1.341563	1.530533
H	-0.423312	0.954614	0.179512
H	-1.869653	-0.432346	1.945373
H	-2.222635	-2.092534	1.547315
O	-0.694284	1.547794	-2.925454
H	-0.101444	2.303386	-3.039057
H	-1.057538	-1.125406	-3.886273
S	-0.084845	-1.831216	2.628863
H	-0.135408	-3.144698	2.377729
C	1.290664	0.008663	-0.110071
O	1.920575	1.073552	-0.099312
C	1.995932	-1.322889	-0.302408
H	1.570382	-2.038532	0.398570
H	1.780140	-1.684265	-1.313048
C	3.505433	-1.227523	-0.053559
H	3.887825	-2.208338	0.228033
H	3.693937	-0.557826	0.785874
C	4.342033	-0.760562	-1.253296
H	5.367904	-0.593101	-0.925087
N	3.808201	0.509779	-1.829183
H	4.546821	1.146132	-2.114968
H	3.230658	0.292303	-2.654016
C	4.357646	-1.790157	-2.377541
O	3.843380	-1.601605	-3.446923
O	4.989465	-2.900031	-2.007752
H	4.983919	-3.526699	-2.745448
H	3.162764	0.958290	-1.117611

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	1.437619
N1	C7	1.365889
N1	H2	1.008358
C3	C5	1.521937
C3	H18	1.092975
C3	H4	1.088313
C5	O16	1.329140
C5	O6	1.209444
C7	C8	1.543929
C7	O9	1.209618
C8	C12	1.528094
C8	N10	1.458699
C8	H11	1.089850
N10	C21	1.342856
N10	H13	1.011546
C12	S19	1.809057
C12	H14	1.089270
C12	H15	1.087412
O16	H17	0.967101
S19	H20	1.338230
C21	C23	1.519022
C21	O22	1.237292
C23	C26	1.532845
C23	H25	1.094784
C23	H24	1.088397
C26	C29	1.535357
C26	H28	1.090264
C26	H27	1.089732
C29	C34	1.524545
C29	N31	1.493449
C29	H30	1.090035
N31	H38	1.060229
N31	H33	1.030146
N31	H32	1.015961
C34	O36	1.329571
C34	O35	1.201499
O36	H37	0.967956

Total SCF energy

	Value	Units
Total Energy	-1406.24121676	Eh
Nuclear Repulsion	1914.77257291	Eh
Electronic Energy	-3321.01378967	Eh
One Electron Energy	-5712.89817276	Eh
Two Electron Energy	2391.88438310	Eh
Potential Energy	-2806.89904593	Eh
Kinetic Energy	1400.65782917	Eh
Virial Ratio	2.00398626
Dispersion correction	-0.083351868	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.43501	-2.52158	2.91343
y	-3.08949	2.90192	-0.18757
z	0.65313	-2.18604	-1.53291
μ [Debye]			8.38141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24121676	Eh
Final Single Point Energy	-1406.33032995
Nuclear Repulsion	1914.77257291	Eh
Zero point vibrational energy	0.31052856	Eh
Dispersion correction	-0.083351868	Eh


Total enthalpy	-1405.995522	Eh
Final Gibbs free energy	-1406.06076286	Eh

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