/GSH GSH-H_tc_142_OptFreq

Title:	/GSH GSH-H_tc_142_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302703
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_142_OptFreq
N	-0.467060	3.043674	2.108867
H	-0.229593	3.281047	3.060582
C	-1.156441	4.055613	1.344109
H	-0.644842	5.012189	1.461199
C	-2.607319	4.227980	1.775616
O	-3.181366	3.506068	2.541624
C	-0.241570	1.754541	1.808923
C	-0.744070	1.213201	0.457724
O	0.345128	1.017324	2.601629
N	-0.007330	0.023012	0.098138
H	-0.579026	1.969114	-0.310236
C	-2.240563	0.884031	0.517415
H	-0.477044	-0.852764	0.279175
H	-2.804615	1.760791	0.823516
H	-2.565206	0.579288	-0.476200
O	-3.148313	5.290343	1.169321
H	-4.066645	5.374276	1.460975
H	-1.135569	3.831523	0.278713
S	-2.546129	-0.471606	1.694072
H	-3.661452	-0.917131	1.107816
C	1.333655	0.037366	0.043025
O	1.969521	1.095670	0.031876
C	2.023103	-1.306593	0.116901
H	1.395753	-2.081131	-0.326376
H	2.948709	-1.259374	-0.456434
C	2.298466	-1.690118	1.582113
H	2.633733	-2.726461	1.609925
H	1.377597	-1.627729	2.166639
C	3.382722	-0.883085	2.296673
H	3.487251	-1.269404	3.313736
N	3.036983	0.567977	2.420238
H	2.961327	0.986746	1.469732
H	2.086778	0.699007	2.814830
C	4.750898	-1.042165	1.635951
O	5.100254	-2.038459	1.079380
O	5.509312	0.055891	1.801232
H	6.376140	-0.103774	1.401450
H	3.734550	1.068485	2.965049

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	1.443649
N1	C7	1.342638
N1	H2	1.009207
C3	C5	1.523468
C3	H4	1.091092
C3	H18	1.088908
C5	O16	1.337491
C5	O6	1.198939
C7	C8	1.539901
C7	O9	1.231295
C8	C12	1.533430
C8	N10	1.445212
C8	H11	1.090141
N10	C21	1.342194
N10	H13	1.010143
C12	S19	1.820891
C12	H15	1.088821
C12	H14	1.086536
O16	H17	0.967182
S19	H20	1.336463
C21	C23	1.512290
C21	O22	1.234689
C23	C26	1.539403
C23	H24	1.090858
C23	H25	1.089812
C26	C29	1.528892
C26	H28	1.092503
C26	H27	1.089580
C29	C34	1.527667
C29	N31	1.496791
C29	H30	1.092971
N31	H32	1.041419
N31	H33	1.037189
N31	H38	1.016822
C34	O36	1.344707
C34	O35	1.193492
O36	H37	0.967837

Total SCF energy

	Value	Units
Total Energy	-1406.24807473	Eh
Nuclear Repulsion	1849.90644848	Eh
Electronic Energy	-3256.15452321	Eh
One Electron Energy	-5583.85024534	Eh
Two Electron Energy	2327.69572213	Eh
Potential Energy	-2806.91316180	Eh
Kinetic Energy	1400.66508707	Eh
Virial Ratio	2.00398595
Dispersion correction	-0.081919571	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.97085	-0.64995	1.32090
y	-2.33743	2.91290	0.57547
z	-2.22410	2.43033	0.20623
μ [Debye]			3.69958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24807473	Eh
Final Single Point Energy	-1406.33512849
Nuclear Repulsion	1849.90644848	Eh
Zero point vibrational energy	0.31115356	Eh
Dispersion correction	-0.081919571	Eh


Total enthalpy	-1405.99965842	Eh
Final Gibbs free energy	-1406.06543023	Eh

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