/GSH GSH-H_tc_037_OptFreq

Title:	/GSH GSH-H_tc_037_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302804
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_037_OptFreq
N	-2.706039	0.262783	1.551729
H	-3.032839	0.273876	2.505322
C	-3.600322	-0.329631	0.590877
H	-4.540082	-0.558356	1.093486
C	-3.105169	-1.617407	-0.041430
O	-1.962211	-2.013993	-0.054020
C	-1.646620	1.115202	1.392701
C	-0.863105	1.196662	0.067803
O	-1.212843	1.731728	2.341799
N	-0.015160	0.009848	-0.007869
H	-0.201505	2.045780	0.224292
C	-1.620646	1.412673	-1.239814
H	-0.491919	-0.885207	0.063601
H	-0.897056	1.663295	-2.016016
H	-2.134386	0.509502	-1.568157
O	-4.105306	-2.267686	-0.632068
H	-3.755555	-3.068509	-1.046097
H	-3.865733	0.362246	-0.211837
S	-2.885159	2.696333	-1.114425
H	-2.107988	3.633897	-0.558467
C	1.306780	0.059913	-0.064891
O	1.940897	1.130548	-0.153838
C	2.058954	-1.252592	0.013793
H	2.647322	-1.200305	0.934915
H	1.370086	-2.087874	0.138871
C	2.973248	-1.561733	-1.186425
H	2.375974	-1.921151	-2.023234
H	3.621251	-2.390370	-0.895256
C	3.854917	-0.430127	-1.730905
H	4.720573	-0.871967	-2.231247
N	4.348383	0.488184	-0.662787
H	3.426898	0.889588	-0.235288
H	4.932059	0.021053	0.024974
C	3.232227	0.506185	-2.770427
O	3.623638	1.631824	-2.912597
O	2.294386	-0.081146	-3.508742
H	2.012728	0.543252	-4.193026
H	4.857824	1.261920	-1.092877

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	1.440116
N1	C7	1.369042
N1	H2	1.008098
C3	C5	1.517681
C3	H18	1.092468
C3	H4	1.089991
C5	O16	1.331161
C5	O6	1.209873
C7	C8	1.541391
C7	O9	1.212045
C8	C12	1.526562
C8	N10	1.460570
C8	H11	1.087752
N10	C21	1.324116
N10	H13	1.016627
C12	S19	1.806239
C12	H14	1.090359
C12	H15	1.089704
O16	H17	0.966987
S19	H20	1.338697
C21	C23	1.514802
C21	O22	1.247508
C23	C26	1.540138
C23	H24	1.094247
C23	H25	1.089899
C26	C29	1.534383
C26	H28	1.091479
C26	H27	1.089113
C29	C34	1.531349
C29	N31	1.492541
C29	H30	1.093126
N31	H32	1.092252
N31	H38	1.021359
N31	H33	1.015827
C34	O36	1.330268
C34	O35	1.200199
O36	H37	0.968219

Total SCF energy

	Value	Units
Total Energy	-1406.23389096	Eh
Nuclear Repulsion	1856.30819470	Eh
Electronic Energy	-3262.54208566	Eh
One Electron Energy	-5597.03641568	Eh
Two Electron Energy	2334.49433002	Eh
Potential Energy	-2806.87157951	Eh
Kinetic Energy	1400.63768855	Eh
Virial Ratio	2.00399547
Dispersion correction	-0.079715148	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.60459	-6.34471	3.25987
y	-6.50509	4.04713	-2.45796
z	-0.92115	-0.20609	-1.12725
μ [Debye]			10.76565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23389096	Eh
Final Single Point Energy	-1406.31898714
Nuclear Repulsion	1856.3081947	Eh
Zero point vibrational energy	0.31024372	Eh
Dispersion correction	-0.079715148	Eh


Total enthalpy	-1405.9853145	Eh
Final Gibbs free energy	-1406.0514319	Eh

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