/GSH GSH-H_tc_140_OptFreq

Title:	/GSH GSH-H_tc_140_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302705
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_140_OptFreq
N	-3.000976	-0.021699	-0.570982
H	-3.958042	-0.089657	-0.254327
C	-2.805302	-0.171803	-2.004196
H	-3.738136	-0.545405	-2.433560
C	-1.735025	-1.196982	-2.342653
O	-1.023828	-1.115758	-3.311659
C	-2.296381	0.836102	0.272057
C	-0.839518	1.227289	-0.050576
O	-2.795539	1.208069	1.302735
N	-0.017902	0.014051	-0.044361
H	-0.551302	1.847614	0.797337
C	-0.636981	2.035212	-1.340559
H	-0.474083	-0.881424	-0.017166
H	0.320843	2.543030	-1.271956
H	-0.608569	1.381651	-2.210302
O	-1.614715	-2.218807	-1.483411
H	-2.282228	-2.121160	-0.787724
H	-2.580506	0.764516	-2.510441
S	-1.977101	3.250380	-1.486075
H	-1.582817	3.752964	-2.660838
C	1.319778	0.015732	-0.045246
O	1.978129	1.062817	-0.051188
C	1.971964	-1.354372	-0.050342
H	2.111891	-1.647975	0.993378
H	1.291905	-2.079183	-0.497254
C	3.333210	-1.410352	-0.759481
H	3.565744	-2.458073	-0.946245
H	4.118807	-1.037043	-0.098123
C	3.446268	-0.657358	-2.095128
H	4.214268	-1.118511	-2.718292
N	3.838454	0.770070	-1.860550
H	3.257194	1.094191	-1.036860
H	4.831732	0.875183	-1.673347
C	2.152246	-0.587825	-2.911103
O	1.756547	0.459074	-3.361533
O	1.570186	-1.760979	-3.018789
H	0.657210	-1.651644	-3.380762
H	3.558839	1.327520	-2.672451

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	1.454277
N1	C7	1.393912
N1	H2	1.010378
C3	C5	1.520210
C3	H4	1.092754
C3	H18	1.087893
C5	O16	1.340484
C5	O6	1.204729
C7	C8	1.542585
C7	O9	1.204083
C8	C12	1.535518
C8	N10	1.465277
C8	H11	1.089416
N10	C21	1.337681
N10	H13	1.005344
C12	S19	1.814864
C12	H15	1.088302
C12	H14	1.086284
O16	H17	0.969066
S19	H20	1.337206
C21	C23	1.517418
C21	O22	1.236870
C23	C26	1.535904
C23	H24	1.093222
C23	H25	1.089753
C26	C29	1.537444
C26	H28	1.092665
C26	H27	1.089345
C29	C34	1.531386
C29	N31	1.498795
C29	H30	1.091247
N31	H32	1.058954
N31	H38	1.023776
N31	H33	1.016216
C34	O36	1.314032
C34	O35	1.206425
O36	H37	0.988182

Total SCF energy

	Value	Units
Total Energy	-1406.22505282	Eh
Nuclear Repulsion	1968.30026474	Eh
Electronic Energy	-3374.52531756	Eh
One Electron Energy	-5819.34255934	Eh
Two Electron Energy	2444.81724179	Eh
Potential Energy	-2806.85771423	Eh
Kinetic Energy	1400.63266141	Eh
Virial Ratio	2.00399276
Dispersion correction	-0.085994936	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.17282	-7.88195	3.29087
y	-3.56621	2.21075	-1.35546
z	-0.00477	-0.61550	-0.62026
μ [Debye]			9.18283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22505282	Eh
Final Single Point Energy	-1406.31736905
Nuclear Repulsion	1968.30026474	Eh
Zero point vibrational energy	0.31124481	Eh
Dispersion correction	-0.085994936	Eh


Total enthalpy	-1405.98232461	Eh
Final Gibbs free energy	-1406.04665976	Eh

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