/GSH GSH-H_tc_175_OptFreq

Title:	/GSH GSH-H_tc_175_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302673
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_175_OptFreq
N	-2.144896	1.246816	-2.662176
H	-2.138777	1.104345	-3.661576
C	-3.262073	1.972254	-2.108838
H	-4.191263	1.604981	-2.548351
C	-3.180827	3.471948	-2.360836
O	-2.256112	4.033987	-2.880655
C	-1.038663	0.795124	-2.049083
C	-0.854896	1.060166	-0.546918
O	-0.186650	0.173412	-2.680822
N	-0.001702	0.012305	-0.004800
H	-1.813505	0.954257	-0.035856
C	-0.371018	2.506732	-0.313452
H	-0.416357	-0.904270	-0.053138
H	-1.238212	3.164559	-0.313013
H	0.086217	2.569723	0.670140
O	-4.287171	4.074950	-1.918494
H	-4.214782	5.022842	-2.097451
H	-3.352734	1.809141	-1.035929
S	0.814187	3.182461	-1.505786
H	-0.094811	3.721841	-2.327708
C	1.355363	0.021500	-0.033026
O	2.024102	1.043045	-0.040687
C	2.033213	-1.342265	-0.091639
H	2.200325	-1.685583	0.932175
H	1.386689	-2.078500	-0.576252
C	3.383063	-1.227702	-0.798063
H	3.940481	-2.156157	-0.680572
H	3.962711	-0.435808	-0.323901
C	3.321489	-0.951723	-2.304925
H	4.345073	-0.801527	-2.656510
N	2.549052	0.281158	-2.660374
H	1.508740	0.134411	-2.640610
H	2.732539	1.038821	-1.995081
C	2.734144	-2.082960	-3.142092
O	1.925221	-1.903366	-4.009410
O	3.258800	-3.262375	-2.808583
H	2.900247	-3.936832	-3.402798
H	2.764751	0.584510	-3.607470

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	1.442403
N1	C7	1.343004
N1	H2	1.009523
C3	C5	1.522887
C3	H4	1.091538
C3	H18	1.089017
C5	O16	1.335393
C5	O6	1.200499
C7	C8	1.536397
C7	O9	1.229450
C8	C12	1.543113
C8	N10	1.455969
C8	H11	1.091482
N10	C21	1.357390
N10	H13	1.007167
C12	S19	1.811900
C12	H14	1.088468
C12	H15	1.086501
O16	H17	0.967349
S19	H20	1.338941
C21	C23	1.524064
C21	O22	1.220993
C23	C26	1.527827
C23	H25	1.093108
C23	H24	1.092698
C26	C29	1.533163
C26	H28	1.089916
C26	H27	1.089288
C29	C34	1.524966
C29	N31	1.497664
C29	H30	1.092655
N31	H32	1.050797
N31	H33	1.024859
N31	H38	1.017615
C34	O36	1.333234
C34	O35	1.199521
O36	H37	0.967752

Total SCF energy

	Value	Units
Total Energy	-1406.24228966	Eh
Nuclear Repulsion	1903.92499273	Eh
Electronic Energy	-3310.16728239	Eh
One Electron Energy	-5692.35950150	Eh
Two Electron Energy	2382.19221911	Eh
Potential Energy	-2806.93217120	Eh
Kinetic Energy	1400.68988154	Eh
Virial Ratio	2.00396405
Dispersion correction	-0.084276853	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.48213	-2.50218	-0.02005
y	-4.70277	3.10380	-1.59897
z	5.00721	-4.99526	0.01196
μ [Debye]			4.06468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24228966	Eh
Final Single Point Energy	-1406.33162347
Nuclear Repulsion	1903.92499273	Eh
Zero point vibrational energy	0.31150648	Eh
Dispersion correction	-0.084276853	Eh


Total enthalpy	-1405.99638271	Eh
Final Gibbs free energy	-1406.06144507	Eh

Report data

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