/GSH GSH-H_cc_300_OptFreq

Title:	/GSH GSH-H_cc_300_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303208
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_300_OptFreq
N	-0.990050	-1.325105	-2.616441
H	-0.829813	-1.942428	-3.398114
C	-1.144615	0.066783	-2.916573
H	-1.764127	0.172750	-3.812254
C	0.177488	0.789417	-3.170750
O	1.249987	0.241629	-3.133010
C	-0.719098	-1.931113	-1.419765
C	-0.869727	-1.157698	-0.095260
O	-0.371458	-3.091661	-1.381456
N	0.003038	0.009167	-0.029845
H	-0.568841	-1.883922	0.659369
C	-2.306341	-0.746259	0.225511
H	-0.415495	0.925384	0.036828
H	-2.322643	-0.334905	1.235286
H	-2.668532	0.016794	-0.464233
O	0.098497	2.091805	-3.439626
H	-0.811805	2.406947	-3.476534
H	-1.672396	0.592770	-2.121741
S	-3.364884	-2.214691	0.128681
H	-4.484686	-1.592372	0.512075
C	1.352190	0.019433	-0.015110
O	1.950538	1.099058	-0.021118
C	2.106702	-1.295838	0.039586
H	2.764174	-1.214303	0.909332
H	1.436454	-2.134201	0.212835
C	2.938653	-1.633668	-1.207802
H	2.304524	-1.666316	-2.094323
H	3.333942	-2.638914	-1.066199
C	4.145228	-0.729167	-1.468742
H	4.734473	-0.621551	-0.554085
N	3.742144	0.641100	-1.894896
H	3.057269	0.594672	-2.661782
H	3.237326	1.091684	-1.098083
C	5.073505	-1.261614	-2.555654
O	5.424544	-0.591936	-3.489577
O	5.450453	-2.513589	-2.317686
H	6.057995	-2.794699	-3.016916
H	4.549746	1.171381	-2.217144

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	1.432244
N1	C7	1.368464
N1	H2	1.008849
C3	C5	1.527993
C3	H4	1.094198
C3	H18	1.089483
C5	O16	1.332197
C5	O6	1.204886
C7	C8	1.541160
C7	O9	1.212103
C8	C12	1.528410
C8	N10	1.458620
C8	H11	1.089678
N10	C21	1.349272
N10	H13	1.009489
C12	S19	1.812783
C12	H15	1.090495
C12	H14	1.090469
O16	H17	0.964016
S19	H20	1.337247
C21	C23	1.517306
C21	O22	1.234361
C23	C26	1.536961
C23	H24	1.093332
C23	H25	1.087244
C26	C29	1.530371
C26	H27	1.090461
C26	H28	1.089415
C29	C34	1.525312
C29	N31	1.490542
C29	H30	1.093338
N31	H33	1.045360
N31	H32	1.029234
N31	H38	1.018461
C34	O36	1.328970
C34	O35	1.201628
O36	H37	0.968015

Total SCF energy

	Value	Units
Total Energy	-1406.23371428	Eh
Nuclear Repulsion	1888.13199665	Eh
Electronic Energy	-3294.36571093	Eh
One Electron Energy	-5659.62893660	Eh
Two Electron Energy	2365.26322567	Eh
Potential Energy	-2806.88395270	Eh
Kinetic Energy	1400.65023842	Eh
Virial Ratio	2.00398635
Dispersion correction	-0.082635289	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05865	1.51021	0.45156
y	3.39069	-1.49121	1.89949
z	3.70102	-4.01246	-0.31144
μ [Debye]			5.02541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23371428	Eh
Final Single Point Energy	-1406.3208352
Nuclear Repulsion	1888.13199665	Eh
Zero point vibrational energy	0.31071074	Eh
Dispersion correction	-0.082635289	Eh


Total enthalpy	-1405.98611228	Eh
Final Gibbs free energy	-1406.05205611	Eh

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