/GSH GSH-H_tc_241_OptFreq

Title:	/GSH GSH-H_tc_241_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302608
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_241_OptFreq
N	-0.145255	1.736111	2.494221
H	0.046501	2.494943	3.130912
C	-0.785205	0.583802	3.065818
H	-1.311503	0.851699	3.986130
C	0.165085	-0.543052	3.419789
O	1.373655	-0.526125	3.318172
C	-0.347437	2.214055	1.216220
C	-0.742722	1.241707	0.087080
O	-0.168316	3.377795	0.954961
N	0.014245	-0.006989	0.130238
H	-0.450287	1.798589	-0.803573
C	-2.247587	0.931477	0.003507
H	-0.475800	-0.884551	0.078657
H	-2.525512	0.786685	-1.039756
H	-2.480834	-0.001408	0.523019
O	-0.501595	-1.594878	3.882399
H	0.124552	-2.278093	4.158864
H	-1.554450	0.176552	2.413288
S	-3.327061	2.152704	0.780963
H	-2.843324	3.227467	0.146353
C	1.358948	0.005821	0.077918
O	1.974368	1.068949	0.018035
C	2.066317	-1.337956	0.125851
H	1.644034	-1.942906	0.932090
H	1.844300	-1.861334	-0.808192
C	3.582103	-1.210350	0.267083
H	3.964064	-0.512091	-0.480807
H	4.044977	-2.176054	0.066998
C	4.075860	-0.788368	1.654049
H	3.702984	-1.482997	2.409367
N	3.585204	0.576601	2.045733
H	4.320472	1.112276	2.503874
H	3.225384	1.065875	1.199402
C	5.599828	-0.873495	1.709769
O	6.205313	-1.826471	1.324948
O	6.158364	0.221945	2.257796
H	7.118217	0.101243	2.284046
H	2.767751	0.475429	2.666091

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	1.436689
N1	C7	1.379346
N1	H2	1.008946
C3	C5	1.515964
C3	H4	1.093496
C3	H18	1.087835
C5	O16	1.328461
C5	O6	1.212953
C7	C8	1.541645
C7	O9	1.206081
C8	C12	1.538781
C8	N10	1.460857
C8	H11	1.090366
N10	C21	1.345781
N10	H13	1.006439
C12	S19	1.805851
C12	H15	1.092964
C12	H14	1.089314
O16	H17	0.967097
S19	H20	1.338599
C21	C23	1.519344
C21	O22	1.229865
C23	C26	1.527690
C23	H25	1.093459
C23	H24	1.092844
C26	C29	1.531515
C26	H27	1.092154
C26	H28	1.089436
C29	C34	1.527360
C29	N31	1.502431
C29	H30	1.091811
N31	H33	1.041698
N31	H38	1.031169
N31	H32	1.018558
C34	O36	1.346211
C34	O35	1.192838
O36	H37	0.967768

Total SCF energy

	Value	Units
Total Energy	-1406.23780712	Eh
Nuclear Repulsion	1875.32792845	Eh
Electronic Energy	-3281.56573556	Eh
One Electron Energy	-5634.05505859	Eh
Two Electron Energy	2352.48932303	Eh
Potential Energy	-2806.89246495	Eh
Kinetic Energy	1400.65465784	Eh
Virial Ratio	2.00398610
Dispersion correction	-0.082234211	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.57489	0.75097	1.32586
y	-5.55575	3.63876	-1.91699
z	-2.20479	3.37820	1.17342
μ [Debye]			6.63291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23780712	Eh
Final Single Point Energy	-1406.32463166
Nuclear Repulsion	1875.32792845	Eh
Zero point vibrational energy	0.31044493	Eh
Dispersion correction	-0.082234211	Eh


Total enthalpy	-1405.99014253	Eh
Final Gibbs free energy	-1406.05590497	Eh

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