/GSH GSH-H_ct_246_OptFreq

Title:	/GSH GSH-H_ct_246_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302894
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_ct_246_OptFreq
N	-1.766887	-1.938740	1.832247
H	-2.279040	-1.076289	1.901032
C	-1.916410	-2.942905	2.872421
H	-2.660195	-2.591616	3.587376
C	-0.614360	-3.213999	3.609620
O	-0.116270	-4.309773	3.710105
C	-0.949816	-2.146146	0.789228
C	-0.927720	-1.063552	-0.298064
O	-0.268349	-3.171513	0.715368
N	0.026399	-0.008532	0.015332
H	-1.902996	-0.573080	-0.271775
C	-0.771942	-1.685592	-1.690051
H	-0.313904	0.929879	-0.131187
H	-1.508794	-2.475711	-1.832725
H	0.207439	-2.146908	-1.801223
O	-0.062256	-2.110304	4.113861
H	0.758969	-2.362796	4.570297
H	-2.245261	-3.887858	2.443089
S	-0.904659	-0.457545	-3.007760
H	-2.240633	-0.379890	-3.018084
C	1.403647	-0.032614	0.016560
O	2.033212	1.000917	0.017469
C	2.130498	-1.361204	0.162424
H	1.550031	-2.198223	-0.214711
H	3.051881	-1.277624	-0.413841
C	2.454932	-1.526765	1.650846
H	1.559457	-1.377222	2.260304
H	3.163084	-0.747403	1.938040
C	3.068053	-2.880930	2.019693
H	3.899525	-3.128593	1.361538
N	2.046705	-3.978216	1.940527
H	1.610071	-4.141828	2.865395
H	1.249621	-3.733238	1.318009
C	3.531775	-2.792127	3.467506
O	2.788373	-3.003490	4.394105
O	4.789534	-2.399235	3.563331
H	5.022443	-2.279828	4.496388
H	2.452169	-4.858194	1.629124

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	1.453501
N1	C7	1.341086
N1	H2	1.005412
C3	C5	1.520621
C3	H4	1.089854
C3	H18	1.088763
C5	O16	1.333124
C5	O6	1.207854
C7	C8	1.534504
C7	O9	1.233382
C8	C12	1.532589
C8	N10	1.456581
C8	H11	1.091979
N10	C21	1.377459
N10	H13	1.008905
C12	S19	1.806120
C12	H14	1.089768
C12	H15	1.088283
O16	H17	0.972881
S19	H20	1.338269
C21	C23	1.521427
C21	O22	1.210181
C23	C26	1.532341
C23	H25	1.089960
C23	H24	1.086174
C26	C29	1.531577
C26	H27	1.093470
C26	H28	1.091497
C29	C34	1.522855
C29	N31	1.501151
C29	H30	1.088968
N31	H33	1.040618
N31	H32	1.035760
N31	H38	1.017710
C34	O36	1.321175
C34	O35	1.206610
O36	H37	0.969072

Total SCF energy

	Value	Units
Total Energy	-1406.23137105	Eh
Nuclear Repulsion	1913.52999183	Eh
Electronic Energy	-3319.76136287	Eh
One Electron Energy	-5709.86379729	Eh
Two Electron Energy	2390.10243442	Eh
Potential Energy	-2806.88351823	Eh
Kinetic Energy	1400.65214719	Eh
Virial Ratio	2.00398330
Dispersion correction	-0.082956648	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39930	1.37491	-0.02439
y	-3.36714	1.54535	-1.82180
z	-1.86358	3.18314	1.31956
μ [Debye]			5.71807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23137105	Eh
Final Single Point Energy	-1406.32083468
Nuclear Repulsion	1913.52999183	Eh
Zero point vibrational energy	0.31144496	Eh
Dispersion correction	-0.082956648	Eh


Total enthalpy	-1405.98477127	Eh
Final Gibbs free energy	-1406.04974037	Eh

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