/GSH GSH-H_tt_221_OptFreq

Title:	/GSH GSH-H_tt_221_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302261
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_tt_221_OptFreq
N	-3.217444	1.721313	0.454392
H	-2.966453	2.683525	0.291928
C	-4.553619	1.380919	0.887311
H	-5.230461	2.195774	0.629773
C	-4.705572	1.119210	2.378351
O	-5.701987	0.657890	2.855938
C	-2.270368	0.778144	0.361635
C	-0.863073	1.255417	-0.044356
O	-2.475403	-0.409554	0.563904
N	-0.045833	0.053885	-0.011502
H	-0.488499	1.959755	0.701687
C	-0.824509	1.916615	-1.431967
H	-0.588957	-0.794464	0.123025
H	0.193996	1.892214	-1.812517
H	-1.457826	1.367932	-2.130588
O	-3.628650	1.484134	3.100425
H	-3.838862	1.288889	4.023412
H	-4.900349	0.484252	0.375278
S	-1.414741	3.625576	-1.448191
H	-0.374792	4.152960	-0.790548
C	1.273633	0.054125	0.012838
O	1.920913	1.126983	-0.031099
C	1.954318	-1.298125	0.048810
H	1.266523	-2.030306	0.473519
H	2.116976	-1.608569	-0.986981
C	3.271610	-1.364697	0.833431
H	3.521750	-2.417824	0.959326
H	3.140873	-0.953570	1.838172
C	4.499384	-0.710583	0.193642
H	5.388204	-1.009490	0.755159
N	4.412693	0.781501	0.235620
H	3.344310	1.040808	0.070395
H	4.690376	1.135983	1.147310
C	4.737726	-1.201846	-1.232534
O	4.499024	-2.316710	-1.585613
O	5.281159	-0.247732	-2.008480
H	5.462393	-0.620596	-2.883244
H	5.008858	1.202773	-0.474716

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	1.445216
N1	C7	1.339823
N1	H2	1.007593
C3	C5	1.521441
C3	H4	1.090151
C3	H18	1.089225
C5	O16	1.346967
C5	O6	1.197392
C7	C8	1.540486
C7	O9	1.222121
C8	C12	1.537574
C8	N10	1.453492
C8	H11	1.092235
N10	C21	1.319691
N10	H13	1.016256
C12	S19	1.808089
C12	H15	1.090970
C12	H14	1.087551
O16	H17	0.966548
S19	H20	1.338702
C21	C23	1.514334
C21	O22	1.253765
C23	C26	1.534705
C23	H25	1.093479
C23	H24	1.090655
C26	C29	1.531217
C26	H28	1.093445
C26	H27	1.089723
C29	C34	1.527129
C29	N31	1.495190
C29	H30	1.092999
N31	H32	1.111747
N31	H38	1.018558
N31	H33	1.016830
C34	O36	1.344524
C34	O35	1.193551
O36	H37	0.968032

Total SCF energy

	Value	Units
Total Energy	-1406.25013097	Eh
Nuclear Repulsion	1739.57942558	Eh
Electronic Energy	-3145.82955655	Eh
One Electron Energy	-5364.01206343	Eh
Two Electron Energy	2218.18250688	Eh
Potential Energy	-2806.88949229	Eh
Kinetic Energy	1400.63936132	Eh
Virial Ratio	2.00400586
Dispersion correction	-0.076176669	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.69513	-6.78741	5.90772
y	-1.18555	1.70819	0.52264
z	0.28475	-0.40985	-0.12511
μ [Debye]			15.07824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25013097	Eh
Final Single Point Energy	-1406.33114983
Nuclear Repulsion	1739.57942558	Eh
Zero point vibrational energy	0.30911636	Eh
Dispersion correction	-0.076176669	Eh


Total enthalpy	-1405.9981731	Eh
Final Gibbs free energy	-1406.06467302	Eh

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