/GSH GSH-H_tc_342_OptFreq

Title:	/GSH GSH-H_tc_342_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302511
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_342_OptFreq
N	-2.783481	1.820983	1.373461
H	-3.559344	1.495562	1.929576
C	-2.310283	3.161232	1.614874
H	-1.960038	3.637999	0.695524
C	-1.171380	3.218953	2.625655
O	-0.493924	2.279932	2.946140
C	-2.075334	0.816991	0.802267
C	-0.853450	1.193163	-0.045396
O	-2.419803	-0.348160	0.864564
N	-0.019437	0.006100	-0.076212
H	-0.273072	1.996927	0.400658
C	-1.341914	1.581690	-1.445286
H	-0.530607	-0.862444	0.012985
H	-1.870767	0.734818	-1.883041
H	-2.036374	2.417999	-1.363816
O	-1.001453	4.465841	3.079904
H	-0.257438	4.465801	3.696981
H	-3.137518	3.771864	1.973733
S	0.068695	2.043305	-2.488516
H	-0.621580	2.126200	-3.631044
C	1.303111	0.028657	-0.052552
O	1.941995	1.098738	-0.013602
C	2.004013	-1.314403	-0.110789
H	1.352071	-2.078007	0.315171
H	2.115185	-1.568734	-1.170120
C	3.356040	-1.355069	0.614009
H	3.606755	-2.396146	0.816065
H	3.279227	-0.857148	1.583249
C	4.548307	-0.764432	-0.147860
H	5.461614	-0.973091	0.412649
N	4.428840	0.710069	-0.339468
H	4.726305	0.935789	-1.294162
H	3.364164	0.982695	-0.212288
C	4.732066	-1.363828	-1.539093
O	4.833169	-0.688640	-2.529005
O	4.776376	-2.690326	-1.502416
H	4.928415	-3.025470	-2.398053
H	4.993618	1.230547	0.324677

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	1.441688
N1	C7	1.354893
N1	H2	1.008527
C3	C5	1.523847
C3	H4	1.093244
C3	H18	1.089022
C5	O16	1.337889
C5	O6	1.201423
C7	C8	1.533962
C7	O9	1.216600
C8	C12	1.532724
C8	N10	1.451084
C8	H11	1.087124
N10	C21	1.322952
N10	H13	1.011741
C12	S19	1.814176
C12	H14	1.090187
C12	H15	1.090103
O16	H17	0.966614
S19	H20	1.337431
C21	C23	1.516069
C21	O22	1.246901
C23	C26	1.534589
C23	H25	1.095092
C23	H24	1.090670
C26	C29	1.533231
C26	H28	1.092361
C26	H27	1.089737
C29	C34	1.525966
C29	N31	1.491690
C29	H30	1.091714
N31	H33	1.106361
N31	H32	1.025122
N31	H38	1.015362
C34	O36	1.327745
C34	O35	1.202508
O36	H37	0.968299

Total SCF energy

	Value	Units
Total Energy	-1406.25276038	Eh
Nuclear Repulsion	1813.18400295	Eh
Electronic Energy	-3219.43676333	Eh
One Electron Energy	-5511.52199673	Eh
Two Electron Energy	2292.08523340	Eh
Potential Energy	-2806.90863554	Eh
Kinetic Energy	1400.65587516	Eh
Virial Ratio	2.00399590
Dispersion correction	-0.078027955	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.89536	-1.01262	2.88274
y	-1.98235	1.56607	-0.41627
z	-0.08013	0.25566	0.17553
μ [Debye]			7.41678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25276038	Eh
Final Single Point Energy	-1406.33518751
Nuclear Repulsion	1813.18400295	Eh
Zero point vibrational energy	0.30939948	Eh
Dispersion correction	-0.078027955	Eh


Total enthalpy	-1406.00245948	Eh
Final Gibbs free energy	-1406.06873571	Eh

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