/GSH GSH-H_tt_191_OptFreq

Title:	/GSH GSH-H_tt_191_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302291
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_tt_191_OptFreq
N	-0.569273	2.909012	-2.218274
H	-1.096452	3.491393	-1.578054
C	-0.219568	3.424447	-3.523934
H	-0.197522	2.601146	-4.240370
C	1.125539	4.129382	-3.596318
O	1.360174	5.031544	-4.343950
C	-0.234473	1.680026	-1.826903
C	-0.702551	1.239478	-0.418498
O	0.375660	0.894419	-2.556626
N	0.001811	0.018726	-0.060841
H	-1.756482	0.968151	-0.519227
C	-0.578935	2.296404	0.693391
H	-0.479561	-0.851370	-0.208347
H	-0.665525	1.788625	1.652237
H	0.401548	2.767268	0.661287
O	2.055761	3.614701	-2.750531
H	2.836320	4.177545	-2.850550
H	-0.971275	4.139940	-3.850351
S	-1.780526	3.646063	0.621129
H	-2.887968	2.904249	0.750940
C	1.352163	-0.011687	-0.037648
O	2.022965	1.016864	0.005611
C	2.004532	-1.370820	-0.164076
H	2.890355	-1.381201	0.472592
H	1.333971	-2.159930	0.179937
C	2.390408	-1.661746	-1.625997
H	1.512046	-1.590229	-2.272784
H	2.751012	-2.688023	-1.684160
C	3.504222	-0.775143	-2.190092
H	4.346037	-0.751791	-1.492571
N	3.076683	0.635912	-2.417340
H	2.080437	0.700855	-2.712221
H	3.097967	1.157063	-1.532454
C	4.054607	-1.261563	-3.529987
O	4.224883	-0.520521	-4.461528
O	4.348122	-2.555957	-3.512779
H	4.729730	-2.801483	-4.368096
H	3.659150	1.053141	-3.145133

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	1.446622
N1	C7	1.332542
N1	H2	1.013394
C3	C5	1.520357
C3	H4	1.091600
C3	H18	1.087907
C5	O16	1.358516
C5	O6	1.194949
C7	C8	1.548155
C7	O9	1.233668
C8	C12	1.539049
C8	N10	1.454056
C8	H11	1.092948
N10	C21	1.350894
N10	H13	1.005258
C12	S19	1.808486
C12	H14	1.088450
C12	H15	1.088159
O16	H17	0.967507
S19	H20	1.339241
C21	C23	1.512882
C21	O22	1.228724
C23	C26	1.539724
C23	H25	1.091188
C23	H24	1.090934
C26	C29	1.531290
C26	H27	1.093146
C26	H28	1.089340
C29	C34	1.528021
C29	N31	1.491813
C29	H30	1.093496
N31	H32	1.040999
N31	H33	1.027168
N31	H38	1.021289
C34	O36	1.327367
C34	O35	1.202458
O36	H37	0.968233

Total SCF energy

	Value	Units
Total Energy	-1406.25485419	Eh
Nuclear Repulsion	1882.83006245	Eh
Electronic Energy	-3289.08491664	Eh
One Electron Energy	-5649.34704249	Eh
Two Electron Energy	2360.26212585	Eh
Potential Energy	-2806.93262336	Eh
Kinetic Energy	1400.67776918	Eh
Virial Ratio	2.00398170
Dispersion correction	-0.081248105	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51648	0.91012	0.39364
y	-8.87947	6.30665	-2.57283
z	4.84552	-4.18245	0.66307
μ [Debye]			6.82701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25485419	Eh
Final Single Point Energy	-1406.34155557
Nuclear Repulsion	1882.83006245	Eh
Zero point vibrational energy	0.31134904	Eh
Dispersion correction	-0.081248105	Eh


Total enthalpy	-1406.00629494	Eh
Final Gibbs free energy	-1406.07141563	Eh

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