/GSH GSH-H_ct_048_OptFreq

Title:	/GSH GSH-H_ct_048_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303085
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_048_OptFreq
N	-3.010778	-1.514538	-1.158300
H	-2.810904	-2.489775	-1.006686
C	-4.322714	-1.122570	-1.623417
H	-4.246214	-0.243372	-2.261139
C	-5.327523	-0.782126	-0.532782
O	-6.365717	-0.231388	-0.750500
C	-2.203608	-0.601213	-0.586137
C	-0.917617	-1.143157	0.056937
O	-2.451825	0.590279	-0.543834
N	-0.012122	-0.007021	0.119820
H	-0.497301	-1.933040	-0.566176
C	-1.211489	-1.689593	1.465790
H	-0.481432	0.894536	0.099337
H	-0.267332	-1.856774	1.985364
H	-1.768473	-0.950878	2.041502
O	-4.948843	-1.195135	0.699331
H	-5.657405	-0.935469	1.304027
H	-4.747235	-1.931167	-2.218933
S	-2.076524	-3.276617	1.480959
H	-3.318692	-2.783799	1.416666
C	1.312480	-0.009918	0.098135
O	1.929435	1.077403	0.132596
C	2.034123	-1.337048	-0.010770
H	1.514494	-2.079927	0.594767
H	1.938911	-1.679720	-1.044834
C	3.508533	-1.348148	0.411274
H	3.837233	-2.387090	0.390023
H	3.607772	-1.013554	1.447579
C	4.509141	-0.561291	-0.442573
H	5.519457	-0.889202	-0.184417
N	4.419000	0.904419	-0.169336
H	3.330174	1.108372	-0.038641
H	4.906393	1.147932	0.688946
C	4.363171	-0.844546	-1.935442
O	4.003953	-1.898134	-2.369169
O	4.731047	0.209556	-2.681633
H	4.670981	-0.029952	-3.617601
H	4.810552	1.449035	-0.935584

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	1.446080
N1	C7	1.346498
N1	H2	1.006987
C3	C5	1.521522
C3	H18	1.090269
C3	H4	1.088821
C5	O16	1.353543
C5	O6	1.195224
C7	C8	1.536561
C7	O9	1.217807
C8	C12	1.539422
C8	N10	1.454194
C8	H11	1.090344
N10	C21	1.324783
N10	H13	1.016600
C12	S19	1.807529
C12	H14	1.090568
C12	H15	1.089668
O16	H17	0.967028
S19	H20	1.337903
C21	C23	1.514564
C21	O22	1.250635
C23	C26	1.533665
C23	H25	1.093516
C23	H24	1.090210
C26	C29	1.532780
C26	H28	1.093494
C26	H27	1.089906
C29	C34	1.526499
C29	N31	1.493683
C29	H30	1.093119
N31	H32	1.115446
N31	H38	1.018359
N31	H33	1.016611
C34	O36	1.342857
C34	O35	1.194657
O36	H37	0.967992

Total SCF energy

	Value	Units
Total Energy	-1406.24393506	Eh
Nuclear Repulsion	1766.62284842	Eh
Electronic Energy	-3172.86678348	Eh
One Electron Energy	-5417.70619613	Eh
Two Electron Energy	2244.83941265	Eh
Potential Energy	-2806.87930476	Eh
Kinetic Energy	1400.63536971	Eh
Virial Ratio	2.00400430
Dispersion correction	-0.078028968	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.31455	-7.66522	5.64933
y	-0.81950	1.07920	0.25969
z	3.40595	-3.13807	0.26788
μ [Debye]			14.39073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24393506	Eh
Final Single Point Energy	-1406.3270527
Nuclear Repulsion	1766.62284842	Eh
Zero point vibrational energy	0.3092033	Eh
Dispersion correction	-0.078028968	Eh


Total enthalpy	-1405.99417257	Eh
Final Gibbs free energy	-1406.06018866	Eh

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