/GSH GSH-H_cc_178_OptFreq

Title:	/GSH GSH-H_cc_178_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303329
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_178_OptFreq
N	-1.360727	-2.777157	-1.782315
H	-1.832693	-2.904477	-2.664472
C	-1.011327	-3.933347	-0.991154
H	-1.345749	-3.872974	0.043567
C	0.496003	-4.175456	-0.987132
O	1.112742	-4.566526	-0.021257
C	-1.126974	-1.450293	-1.446769
C	-0.820769	-1.139157	0.029607
O	-1.233161	-0.577734	-2.269640
N	0.039956	0.004763	0.186828
H	-0.357141	-1.998212	0.512782
C	-2.156599	-0.909533	0.756296
H	-0.402569	0.913424	0.154832
H	-2.782115	-1.797531	0.654619
H	-1.941983	-0.752544	1.811604
O	1.143427	-3.900370	-2.118331
H	0.539822	-3.496297	-2.758872
H	-1.483644	-4.817492	-1.425447
S	-3.026520	0.547926	0.102544
H	-3.587005	0.894754	1.265494
C	1.401460	-0.000183	0.124153
O	2.070416	1.006724	0.196120
C	2.042866	-1.371633	-0.051429
H	1.673239	-2.041080	0.729034
H	1.700897	-1.772425	-1.008513
C	3.563157	-1.311213	-0.045371
H	3.939438	-1.033158	0.943393
H	3.905608	-0.535093	-0.728216
C	4.167811	-2.639737	-0.488942
H	3.816241	-2.899249	-1.490657
N	3.758378	-3.771504	0.410924
H	3.737561	-3.462234	1.382744
H	2.819683	-4.157237	0.171431
C	5.693325	-2.666324	-0.507665
O	6.321241	-3.546892	0.022014
O	6.198011	-1.646301	-1.180719
H	7.164328	-1.713082	-1.187722
H	4.481424	-4.497333	0.356398

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	1.443881
N1	C7	1.388452
N1	H2	1.008545
C3	C5	1.526655
C3	H18	1.092431
C3	H4	1.089096
C5	O16	1.332082
C5	O6	1.210875
C7	C8	1.539563
C7	O9	1.204056
C8	C12	1.537936
C8	N10	1.440180
C8	H11	1.089213
N10	C21	1.362955
N10	H13	1.011196
C12	S19	1.818885
C12	H14	1.090939
C12	H15	1.088292
O16	H17	0.968456
S19	H20	1.336744
C21	C23	1.524174
C21	O22	1.211009
C23	C26	1.521503
C23	H24	1.092660
C23	H25	1.092514
C26	C29	1.525561
C26	H27	1.093872
C26	H28	1.088996
C29	C34	1.525861
C29	N31	1.502761
C29	H30	1.092877
N31	H33	1.042734
N31	H38	1.025961
N31	H32	1.020057
C34	O36	1.322179
C34	O35	1.204258
O36	H37	0.968647

Total SCF energy

	Value	Units
Total Energy	-1406.21816078	Eh
Nuclear Repulsion	1840.37638704	Eh
Electronic Energy	-3246.59454782	Eh
One Electron Energy	-5563.64163377	Eh
Two Electron Energy	2317.04708595	Eh
Potential Energy	-2806.83885301	Eh
Kinetic Energy	1400.62069224	Eh
Virial Ratio	2.00399642
Dispersion correction	-0.081618525	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35075	1.68381	1.33306
y	-6.83264	3.15343	-3.67921
z	4.89769	-4.36126	0.53644
μ [Debye]			10.03975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21816078	Eh
Final Single Point Energy	-1406.304891
Nuclear Repulsion	1840.37638704	Eh
Zero point vibrational energy	0.31007534	Eh
Dispersion correction	-0.081618525	Eh


Total enthalpy	-1405.96973203	Eh
Final Gibbs free energy	-1406.03600204	Eh

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