/GSH GSH-H_ct_053_OptFreq

Title:	/GSH GSH-H_ct_053_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303080
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_053_OptFreq
N	-0.711176	-2.513713	1.515454
H	-0.893942	-1.668429	2.027987
C	-0.525021	-3.745672	2.238764
H	-1.247376	-3.823546	3.052755
C	0.869767	-3.899163	2.817733
O	1.771260	-3.110187	2.688393
C	-0.577567	-2.454347	0.166816
C	-0.901744	-1.082301	-0.451247
O	-0.290316	-3.411074	-0.521208
N	0.015283	-0.015523	-0.056488
H	-1.870617	-0.797844	-0.028782
C	-1.101934	-1.182620	-1.967936
H	-0.367988	0.917612	-0.113398
H	-1.720609	-2.053460	-2.177194
H	-1.639543	-0.303571	-2.320273
O	0.968551	-5.038693	3.505137
H	1.864550	-5.106335	3.861288
H	-0.702340	-4.581108	1.560588
S	0.403486	-1.355715	-2.953839
H	0.551913	-0.065905	-3.271910
C	1.364476	0.001076	-0.021209
O	1.930429	1.107672	-0.001692
C	2.125779	-1.294177	0.088819
H	1.766138	-1.808842	0.981776
H	1.869570	-1.932507	-0.754575
C	3.641754	-1.166698	0.239778
H	4.028364	-2.171769	0.407457
H	3.891111	-0.589016	1.133279
C	4.415461	-0.577632	-0.945782
H	5.472265	-0.835322	-0.853576
N	4.298711	0.912557	-0.985558
H	3.347152	1.153842	-0.537501
H	5.051407	1.370989	-0.480832
C	3.944126	-1.074530	-2.308270
O	3.662003	-0.325007	-3.207145
O	3.909618	-2.397046	-2.361725
H	3.585384	-2.672155	-3.231782
H	4.290805	1.216488	-1.963758

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	1.440678
N1	C7	1.356540
N1	H2	1.005285
C3	C5	1.517959
C3	H4	1.091074
C3	H18	1.090559
C5	O16	1.334470
C5	O6	1.204949
C7	C8	1.539351
C7	O9	1.212937
C8	C12	1.533129
C8	N10	1.461092
C8	H11	1.094581
N10	C21	1.349756
N10	H13	1.010384
C12	S19	1.807832
C12	H15	1.088987
C12	H14	1.088536
O16	H17	0.966557
S19	H20	1.336716
C21	C23	1.506442
C21	O22	1.243076
C23	C26	1.528797
C23	H24	1.091602
C23	H25	1.088311
C26	C29	1.533354
C26	H28	1.092813
C26	H27	1.089840
C29	C34	1.524939
C29	N31	1.495285
C29	H30	1.091669
N31	H32	1.079091
N31	H38	1.024359
N31	H33	1.015608
C34	O36	1.324046
C34	O35	1.203891
O36	H37	0.968407

Total SCF energy

	Value	Units
Total Energy	-1406.24597601	Eh
Nuclear Repulsion	1915.37644737	Eh
Electronic Energy	-3321.62242338	Eh
One Electron Energy	-5715.49848944	Eh
Two Electron Energy	2393.87606606	Eh
Potential Energy	-2806.92568252	Eh
Kinetic Energy	1400.67970651	Eh
Virial Ratio	2.00397398
Dispersion correction	-0.082985889	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.49483	0.08438	1.57921
y	4.99131	-3.12905	1.86226
z	2.54878	-1.75647	0.79230
μ [Debye]			6.52488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24597601	Eh
Final Single Point Energy	-1406.33398403
Nuclear Repulsion	1915.37644737	Eh
Zero point vibrational energy	0.31022614	Eh
Dispersion correction	-0.082985889	Eh


Total enthalpy	-1406.00019481	Eh
Final Gibbs free energy	-1406.06563968	Eh

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