/GSH GSH-H_cc_125_OptFreq

Title:	/GSH GSH-H_cc_125_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303380
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_125_OptFreq
N	-1.211253	-1.618740	-2.249695
H	-1.142397	-2.294266	-2.995065
C	-1.438282	-0.252500	-2.616176
H	-2.055972	-0.226183	-3.519309
C	-0.163412	0.530412	-2.914119
O	0.932267	0.027979	-2.978793
C	-0.950262	-2.168999	-1.021187
C	-0.973195	-1.295535	0.243562
O	-0.740805	-3.354866	-0.908243
N	-0.276762	-0.022573	0.118056
H	-0.490695	-1.916720	1.000413
C	-2.424839	-1.077911	0.675480
H	-0.770092	0.805779	0.425333
H	-2.986063	-0.539441	-0.089078
H	-2.880759	-2.057124	0.812013
O	-0.303640	1.839554	-3.116726
H	-1.219461	2.130455	-3.039400
H	-1.996381	0.282436	-1.847465
S	-2.444416	-0.138896	2.228988
H	-3.767168	0.050200	2.273572
C	1.059401	0.139087	-0.006827
O	1.543138	1.273601	0.013505
C	1.905629	-1.104182	-0.188026
H	1.699995	-1.777041	0.648223
H	1.582714	-1.642250	-1.080806
C	3.405855	-0.817953	-0.227880
H	3.938061	-1.753192	-0.056512
H	3.675808	-0.136897	0.580978
C	3.958001	-0.261816	-1.537582
H	5.019535	-0.045873	-1.397612
N	3.301919	1.032127	-1.934789
H	2.832720	1.432008	-1.089322
H	3.954820	1.681596	-2.362969
C	3.875364	-1.261491	-2.690286
O	3.760346	-2.440731	-2.544100
O	3.997419	-0.636695	-3.873154
H	3.968367	-1.300369	-4.576335
H	2.527440	0.851071	-2.595031

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	1.432642
N1	C7	1.371179
N1	H2	1.008292
C3	C5	1.525456
C3	H4	1.094478
C3	H18	1.090205
C5	O16	1.332128
C5	O6	1.207118
C7	C8	1.537223
C7	O9	1.209508
C8	C12	1.530093
C8	N10	1.456435
C8	H11	1.091559
N10	C21	1.351688
N10	H13	1.011909
C12	S19	1.815357
C12	H14	1.090629
C12	H15	1.088743
O16	H17	0.964018
S19	H20	1.336943
C21	C23	1.514811
C21	O22	1.233506
C23	C26	1.527807
C23	H24	1.092857
C23	H25	1.091260
C26	C29	1.526261
C26	H28	1.091313
C26	H27	1.089625
C29	C34	1.528040
C29	N31	1.504163
C29	H30	1.092281
N31	H32	1.046359
N31	H38	1.033692
N31	H33	1.015592
C34	O36	1.343296
C34	O35	1.193820
O36	H37	0.967352

Total SCF energy

	Value	Units
Total Energy	-1406.23740840	Eh
Nuclear Repulsion	1934.73759321	Eh
Electronic Energy	-3340.97500161	Eh
One Electron Energy	-5752.56372504	Eh
Two Electron Energy	2411.58872343	Eh
Potential Energy	-2807.72768728	Eh
Kinetic Energy	1401.49027888	Eh
Virial Ratio	2.00338720
Dispersion correction	-0.084170210	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08367	0.25031	0.33398
y	2.86769	-0.52818	2.33950
z	0.82291	-2.49553	-1.67262
μ [Debye]			7.35915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2374084	Eh
Final Single Point Energy	-1406.321578
Nuclear Repulsion	1934.73759321	Eh
Zero point vibrational energy	0.31033196	Eh
Dispersion correction	-0.084170210	Eh


Total enthalpy	-1405.98891317	Eh
Final Gibbs free energy	-1406.05870953	Eh

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