/GSH GSH-H_ct_137_OptFreq

Title:	/GSH GSH-H_ct_137_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302995
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_137_OptFreq
N	-3.358145	-1.233143	-0.135222
H	-3.179101	-2.210135	-0.288970
C	-4.717617	-0.816857	0.133191
H	-4.865248	0.204367	-0.214678
C	-5.116602	-0.849989	1.602037
O	-6.168223	-0.445987	2.001856
C	-2.329810	-0.418968	0.177584
C	-0.936739	-1.068260	0.172103
O	-2.465640	0.749056	0.490831
N	-0.007851	0.038875	0.063812
H	-0.852436	-1.724739	-0.699270
C	-0.791212	-1.919537	1.454506
H	-0.449742	0.943665	0.206099
H	-1.701139	-2.502024	1.596431
H	0.027063	-2.631020	1.348429
O	-4.172163	-1.398932	2.398204
H	-4.523863	-1.383310	3.298691
H	-5.410092	-1.457552	-0.412293
S	-0.422333	-0.981515	2.948829
H	-1.477052	-0.158729	2.889380
C	1.315995	0.030332	0.020145
O	1.934592	1.115384	0.029095
C	2.044668	-1.295553	-0.026722
H	2.089445	-1.665889	1.002550
H	1.445787	-2.015678	-0.586296
C	3.452977	-1.263517	-0.630272
H	3.436554	-0.801455	-1.622023
H	3.778862	-2.294087	-0.769752
C	4.529223	-0.590059	0.228727
H	4.370579	-0.844939	1.279437
N	4.440175	0.894427	0.123169
H	3.349294	1.117025	0.107717
H	4.917523	1.363555	0.888495
C	5.919493	-1.112032	-0.132274
O	6.170884	-2.276064	-0.211358
O	6.799324	-0.115300	-0.327584
H	7.662510	-0.502408	-0.533717
H	4.866071	1.223193	-0.740999

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	1.446894
N1	C7	1.348407
N1	H2	1.005091
C3	C5	1.522431
C3	H18	1.089754
C3	H4	1.088901
C5	O16	1.351734
C5	O6	1.195399
C7	C8	1.536964
C7	O9	1.216903
C8	C12	1.546094
C8	N10	1.449244
C8	H11	1.094241
N10	C21	1.324594
N10	H13	1.016936
C12	S19	1.802487
C12	H14	1.089679
C12	H15	1.089511
O16	H17	0.966858
S19	H20	1.339008
C21	C23	1.513649
C21	O22	1.249032
C23	C26	1.532525
C23	H24	1.094785
C23	H25	1.091037
C26	C29	1.532883
C26	H27	1.094231
C26	H28	1.089830
C29	C34	1.528276
C29	N31	1.490896
C29	H30	1.092759
N31	H32	1.113468
N31	H38	1.017969
N31	H33	1.016694
C34	O36	1.343772
C34	O35	1.193492
O36	H37	0.968211

Total SCF energy

	Value	Units
Total Energy	-1406.24124674	Eh
Nuclear Repulsion	1756.89482111	Eh
Electronic Energy	-3163.13606785	Eh
One Electron Energy	-5398.23983366	Eh
Two Electron Energy	2235.10376581	Eh
Potential Energy	-2806.87575825	Eh
Kinetic Energy	1400.63451151	Eh
Virial Ratio	2.00400300
Dispersion correction	-0.078330166	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.79521	-3.40248	4.39273
y	-3.35078	2.88991	-0.46087
z	-5.14193	3.63049	-1.51144
μ [Debye]			11.86586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24124674	Eh
Final Single Point Energy	-1406.32378064
Nuclear Repulsion	1756.89482111	Eh
Zero point vibrational energy	0.30880208	Eh
Dispersion correction	-0.078330166	Eh


Total enthalpy	-1405.99161856	Eh
Final Gibbs free energy	-1406.05838297	Eh

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