/GSH GSH-H_ct_195_OptFreq

Title:	/GSH GSH-H_ct_195_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302941
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_ct_195_OptFreq
N	-3.133646	-0.427858	-0.877510
H	-3.445331	-0.268905	0.065539
C	-4.095334	-0.215952	-1.947672
H	-3.712320	0.507322	-2.669269
C	-5.432164	0.288089	-1.444800
O	-6.345849	0.548682	-2.167557
C	-1.900021	-0.864543	-1.135236
C	-0.941420	-1.052908	0.057006
O	-1.523313	-1.097884	-2.283591
N	0.023728	0.033286	0.034279
H	-0.421734	-1.983119	-0.156089
C	-1.601933	-1.172651	1.432569
H	-0.341726	0.974398	0.091908
H	-2.028813	-0.214856	1.739998
H	-2.406862	-1.906954	1.414293
O	-5.477184	0.404700	-0.098396
H	-6.358852	0.723320	0.138511
H	-4.273016	-1.144183	-2.494269
S	-0.411246	-1.610189	2.722154
H	-0.417353	-2.928809	2.494123
C	1.367620	-0.005259	-0.010177
O	2.002269	1.056881	-0.014289
C	2.102284	-1.323751	-0.095493
H	2.480019	-1.530624	0.908020
H	1.442372	-2.140777	-0.362188
C	3.282037	-1.277019	-1.085268
H	3.523099	-2.302060	-1.363552
H	4.171159	-0.878319	-0.591781
C	3.063399	-0.475615	-2.380013
H	3.674396	-0.888966	-3.184110
N	3.467491	0.956761	-2.190505
H	3.088438	1.236790	-1.249384
H	4.472882	1.093994	-2.240803
C	1.611078	-0.404138	-2.873565
O	1.148314	0.639066	-3.266746
O	0.988939	-1.552991	-2.772684
H	-0.004465	-1.408597	-2.781936
H	2.980075	1.520431	-2.895307

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	1.454302
N1	C7	1.333772
N1	H2	1.005860
C3	C5	1.514613
C3	H18	1.091766
C3	H4	1.091113
C5	O16	1.352194
C5	O6	1.193778
C7	C8	1.541375
C7	O9	1.230884
C8	C12	1.530617
C8	N10	1.453219
C8	H11	1.086635
N10	C21	1.345179
N10	H13	1.011222
C12	S19	1.808924
C12	H14	1.092754
C12	H15	1.089700
O16	H17	0.966945
S19	H20	1.338206
C21	C23	1.511764
C21	O22	1.237311
C23	C26	1.540667
C23	H24	1.092025
C23	H25	1.083578
C26	C29	1.538316
C26	H28	1.092259
C26	H27	1.089157
C29	C34	1.535558
C29	N31	1.500302
C29	H30	1.091214
N31	H32	1.052524
N31	H38	1.025692
N31	H33	1.015960
C34	O36	1.310381
C34	O35	1.207069
O36	H37	1.003886

Total SCF energy

	Value	Units
Total Energy	-1406.24162950	Eh
Nuclear Repulsion	1858.79276206	Eh
Electronic Energy	-3265.03439156	Eh
One Electron Energy	-5601.38375707	Eh
Two Electron Energy	2336.34936551	Eh
Potential Energy	-2806.88276531	Eh
Kinetic Energy	1400.64113580	Eh
Virial Ratio	2.00399852
Dispersion correction	-0.080977775	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.25094	-8.91043	3.34051
y	-3.43077	3.32262	-0.10815
z	1.28793	-1.05897	0.22896
μ [Debye]			8.51527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2416295	Eh
Final Single Point Energy	-1406.32817439
Nuclear Repulsion	1858.79276206	Eh
Zero point vibrational energy	0.31026459	Eh
Dispersion correction	-0.080977775	Eh


Total enthalpy	-1405.99432217	Eh
Final Gibbs free energy	-1406.05963244	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License