/GSH GSH-H_tc_100_OptFreq

Title:	/GSH GSH-H_tc_100_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302743
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_100_OptFreq
N	0.110837	3.585394	-0.068137
H	0.150558	4.345546	0.592965
C	0.901604	3.729557	-1.268889
H	1.241396	4.766534	-1.323827
C	0.195804	3.467171	-2.585688
O	0.770770	3.018855	-3.557612
C	-0.232175	2.397351	0.520063
C	-0.444214	1.194846	-0.410601
O	-0.479498	2.303117	1.699200
N	0.297720	0.029832	0.049974
H	-0.116072	1.400581	-1.429552
C	-1.940826	0.889071	-0.411074
H	-0.209818	-0.842515	0.079100
H	-2.257766	0.686748	0.610692
H	-2.473053	1.765770	-0.777466
O	-1.086432	3.797197	-2.598655
H	-1.437932	3.625914	-3.484704
H	1.787920	3.096580	-1.249765
S	-2.271281	-0.548051	-1.473432
H	-3.420184	-0.905611	-0.890964
C	1.620918	0.014310	0.033788
O	2.283504	1.059090	-0.133601
C	2.342331	-1.309571	0.124569
H	3.167785	-1.178832	0.827499
H	1.700296	-2.091948	0.528286
C	2.863265	-1.765980	-1.259390
H	2.047147	-2.208754	-1.829837
H	3.608124	-2.548984	-1.105386
C	3.451067	-0.679369	-2.161250
H	4.017836	-1.141705	-2.972201
N	4.381334	0.227182	-1.407333
H	3.752650	0.709158	-0.689996
H	5.138908	-0.283875	-0.960556
C	2.367773	0.201159	-2.807450
O	1.238725	-0.174884	-2.950039
O	2.857393	1.377680	-3.178477
H	2.121842	1.982389	-3.464674
H	4.766003	0.937034	-2.029342

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	1.444957
N1	C7	1.369337
N1	H2	1.008199
C3	C5	1.516891
C3	H4	1.092611
C3	H18	1.089303
C5	O16	1.324090
C5	O6	1.214994
C7	C8	1.535290
C7	O9	1.208475
C8	C12	1.527529
C8	N10	1.455972
C8	H11	1.090076
N10	C21	1.323388
N10	H13	1.009669
C12	S19	1.817450
C12	H15	1.089087
C12	H14	1.088757
O16	H17	0.968490
S19	H20	1.336823
C21	C23	1.510410
C21	O22	1.248441
C23	C26	1.547586
C23	H24	1.092052
C23	H25	1.089638
C26	C29	1.529571
C26	H28	1.091617
C26	H27	1.089728
C29	C34	1.538320
C29	N31	1.501873
C29	H30	1.092073
N31	H32	1.068699
N31	H38	1.019193
N31	H33	1.017206
C34	O36	1.327249
C34	O35	1.198536
O36	H37	0.994292

Total SCF energy

	Value	Units
Total Energy	-1406.23914773	Eh
Nuclear Repulsion	1964.25075994	Eh
Electronic Energy	-3370.48990767	Eh
One Electron Energy	-5812.15330130	Eh
Two Electron Energy	2441.66339363	Eh
Potential Energy	-2807.70483271	Eh
Kinetic Energy	1401.46568497	Eh
Virial Ratio	2.00340605
Dispersion correction	-0.085228141	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.04169	-5.52283	3.51886
y	-6.49172	5.38694	-1.10478
z	2.49189	-2.89235	-0.40046
μ [Debye]			9.42978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23914773	Eh
Final Single Point Energy	-1406.32848731
Nuclear Repulsion	1964.25075994	Eh
Zero point vibrational energy	0.3113744	Eh
Dispersion correction	-0.085228141	Eh


Total enthalpy	-1405.99151386	Eh
Final Gibbs free energy	-1406.05902136	Eh

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