/GSH GSH-H_tc_377_OptFreq

Title:	/GSH GSH-H_tc_377_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302479
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_377_OptFreq
N	-0.042397	3.678545	0.817521
H	0.189338	4.340493	1.543338
C	0.660719	3.793938	-0.435061
H	0.293275	3.078251	-1.164435
C	2.161695	3.590071	-0.304723
O	2.857434	3.036395	-1.132085
C	-0.813010	2.641448	1.257308
C	-1.207096	1.545497	0.253884
O	-1.171007	2.569563	2.413671
N	-0.133360	0.549380	0.241176
H	-1.291975	1.936673	-0.755606
C	-2.537378	0.914063	0.647730
H	0.046668	0.053408	1.099747
H	-2.757944	0.098289	-0.041570
H	-2.491598	0.514539	1.659436
O	2.654219	4.120038	0.806941
H	3.615053	4.008240	0.818627
H	0.520776	4.794152	-0.858773
S	-3.903144	2.086391	0.510597
H	-3.666140	2.721883	1.663240
C	0.561706	0.223799	-0.852867
O	0.356373	0.784248	-1.941396
C	1.616416	-0.852660	-0.707180
H	1.630281	-1.229858	0.316038
H	1.319567	-1.688414	-1.344474
C	3.042122	-0.396241	-1.060560
H	3.723952	-1.177680	-0.725653
H	3.301603	0.509944	-0.509538
C	3.367626	-0.171013	-2.538314
H	4.440534	0.018552	-2.627565
N	2.662574	1.018267	-3.100534
H	1.630817	0.911844	-2.881972
H	2.939266	1.874597	-2.602676
C	3.088150	-1.408083	-3.389192
O	3.162953	-2.523914	-2.970387
O	2.797595	-1.078638	-4.658697
H	2.672889	-1.890045	-5.171552
H	2.820716	1.106812	-4.101373

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	1.441058
N1	C7	1.364854
N1	H2	1.009300
C3	C5	1.520355
C3	H18	1.095237
C3	H4	1.085914
C5	O16	1.326364
C5	O6	1.214552
C7	C8	1.537294
C7	O9	1.212644
C8	C12	1.524295
C8	N10	1.464691
C8	H11	1.085953
N10	C21	1.336432
N10	H13	1.007741
C12	S19	1.805125
C12	H14	1.090537
C12	H15	1.088698
O16	H17	0.967387
S19	H20	1.337388
C21	C23	1.514068
C21	O22	1.241435
C23	C26	1.538127
C23	H25	1.092130
C23	H24	1.090617
C26	C29	1.529849
C26	H28	1.091846
C26	H27	1.089817
C29	C34	1.527234
C29	N31	1.492507
C29	H30	1.093175
N31	H32	1.060008
N31	H33	1.028456
N31	H38	1.017117
C34	O36	1.343354
C34	O35	1.194183
O36	H37	0.967963

Total SCF energy

	Value	Units
Total Energy	-1406.23473831	Eh
Nuclear Repulsion	1926.96375296	Eh
Electronic Energy	-3333.19849127	Eh
One Electron Energy	-5738.01623932	Eh
Two Electron Energy	2404.81774805	Eh
Potential Energy	-2806.88655778	Eh
Kinetic Energy	1400.65181946	Eh
Virial Ratio	2.00398594
Dispersion correction	-0.079913567	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.01843	-2.60907	3.40936
y	-2.62383	2.48423	-0.13960
z	-2.01230	0.00930	-2.00300
μ [Debye]			10.05706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23473831	Eh
Final Single Point Energy	-1406.33386387
Nuclear Repulsion	1926.96375296	Eh
Zero point vibrational energy	0.31122754	Eh
Dispersion correction	-0.079913567	Eh


Total enthalpy	-1405.98763245	Eh
Final Gibbs free energy	-1406.05350612	Eh

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