/GSH GSH-H_ct_026_OptFreq

Title:	/GSH GSH-H_ct_026_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303107
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_026_OptFreq
N	-0.733945	-1.408781	-2.535231
H	-0.732682	-0.402601	-2.569145
C	-0.909185	-2.153537	-3.761256
H	-0.365000	-3.098627	-3.691729
C	-0.382110	-1.406479	-4.955785
O	0.310887	-0.407846	-4.924049
C	-0.949515	-2.048707	-1.356439
C	-0.941069	-1.200743	-0.075277
O	-1.158494	-3.240600	-1.278254
N	-0.114156	-0.008423	-0.136012
H	-0.574174	-1.873210	0.701216
C	-2.377692	-0.821399	0.296709
H	-0.587495	0.883234	-0.209865
H	-2.971635	-1.732278	0.339337
H	-2.383797	-0.351034	1.278339
O	-0.772479	-1.967744	-6.087504
H	-0.392264	-1.477768	-6.830281
H	-1.956418	-2.408793	-3.943891
S	-3.084321	0.333232	-0.921181
H	-3.718202	1.126819	-0.053585
C	1.223045	0.028797	-0.152949
O	1.812097	1.119529	-0.206386
C	1.958332	-1.294917	-0.099988
H	1.809963	-1.713175	0.899898
H	1.492338	-1.999041	-0.789779
C	3.461463	-1.226784	-0.384627
H	3.835689	-2.249768	-0.394378
H	3.984678	-0.709610	0.423574
C	3.861762	-0.576393	-1.720723
H	4.824462	-0.967216	-2.050748
N	3.997728	0.906877	-1.542112
H	3.961342	1.393953	-2.435856
H	3.149907	1.194172	-0.947756
C	2.840480	-0.887332	-2.814758
O	2.559265	-2.018512	-3.098747
O	2.315136	0.209768	-3.341846
H	1.578313	-0.026506	-3.967667
H	4.859964	1.143754	-1.058043

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	1.445167
N1	C7	1.358501
N1	H2	1.006752
C3	C5	1.504262
C3	H18	1.093256
C3	H4	1.092779
C5	O16	1.322193
C5	O6	1.215944
C7	C8	1.536389
C7	O9	1.212598
C8	C12	1.531718
C8	N10	1.452274
C8	H11	1.090764
N10	C21	1.337826
N10	H13	1.012204
C12	S19	1.820921
C12	H15	1.088521
C12	H14	1.088249
O16	H17	0.967656
S19	H20	1.335780
C21	C23	1.515147
C21	O22	1.240780
C23	C26	1.531360
C23	H24	1.093949
C23	H25	1.090299
C26	C29	1.538961
C26	H28	1.092891
C26	H27	1.089328
C29	C34	1.528598
C29	N31	1.500160
C29	H30	1.090161
N31	H33	1.074522
N31	H32	1.018502
N31	H38	1.016801
C34	O36	1.325683
C34	O35	1.199708
O36	H37	0.995181

Total SCF energy

	Value	Units
Total Energy	-1406.25570949	Eh
Nuclear Repulsion	1936.10768019	Eh
Electronic Energy	-3342.36338967	Eh
One Electron Energy	-5755.79821164	Eh
Two Electron Energy	2413.43482196	Eh
Potential Energy	-2807.75299402	Eh
Kinetic Energy	1401.49728454	Eh
Virial Ratio	2.00339524
Dispersion correction	-0.083332947	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.55050	-4.65301	2.89750
y	1.19550	0.68345	1.87895
z	8.85950	-8.15818	0.70132
μ [Debye]			8.95702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25570949	Eh
Final Single Point Energy	-1406.34034808
Nuclear Repulsion	1936.10768019	Eh
Zero point vibrational energy	0.30978721	Eh
Dispersion correction	-0.083332947	Eh


Total enthalpy	-1406.00715327	Eh
Final Gibbs free energy	-1406.07701043	Eh

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