/GSH GSH-H_cc_152_OptFreq

Title:	/GSH GSH-H_cc_152_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303354
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_cc_152_OptFreq
N	-1.912244	-0.993201	-2.480882
H	-1.902223	-1.411031	-3.399290
C	-2.805461	0.135500	-2.256314
H	-3.344060	0.313302	-3.188590
C	-2.056150	1.412049	-1.870199
O	-2.290350	2.011518	-0.860635
C	-1.100422	-1.619146	-1.607700
C	-0.969836	-1.202396	-0.129416
O	-0.401893	-2.554048	-2.022327
N	-0.065602	-0.079205	0.000708
H	-0.512953	-2.076027	0.327388
C	-2.267523	-0.962387	0.648402
H	-0.464197	0.848979	0.050411
H	-2.694325	0.016843	0.446585
H	-3.004826	-1.722374	0.383088
O	-1.090767	1.816075	-2.707441
H	-1.011055	1.236147	-3.471186
H	-3.544358	-0.071743	-1.487763
S	-2.002222	-1.133976	2.428396
H	-1.395339	0.043580	2.613643
C	1.298715	-0.097205	0.157054
O	1.925439	0.929551	0.284915
C	2.021012	-1.433652	0.097944
H	2.803268	-1.395739	0.856195
H	1.367967	-2.269816	0.344958
C	2.644307	-1.594549	-1.295661
H	3.518884	-0.950492	-1.381018
H	1.943317	-1.284800	-2.073527
C	3.068627	-3.031930	-1.595552
H	3.580756	-3.081053	-2.556162
N	1.873590	-3.941719	-1.640394
H	1.909017	-4.520145	-0.789333
H	0.968784	-3.406130	-1.686370
C	3.975995	-3.597903	-0.507567
O	3.620402	-4.488484	0.221583
O	5.141592	-2.975788	-0.467824
H	5.681327	-3.343702	0.247541
H	1.909332	-4.571671	-2.438486

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	1.456789
N1	C7	1.346592
N1	H2	1.009037
C3	C5	1.529748
C3	H4	1.091257
C3	H18	1.086089
C5	O16	1.340215
C5	O6	1.197260
C7	C8	1.541446
C7	O9	1.238507
C8	C12	1.531861
C8	N10	1.447802
C8	H11	1.086574
N10	C21	1.373364
N10	H13	1.011372
C12	S19	1.807818
C12	H15	1.091599
C12	H14	1.087098
O16	H17	0.962277
S19	H20	1.337633
C21	C23	1.520295
C21	O22	1.209694
C23	C26	1.535096
C23	H24	1.090095
C23	H25	1.089336
C26	C29	1.528413
C26	H28	1.091974
C26	H27	1.089486
C29	C34	1.525567
C29	N31	1.502611
C29	H30	1.089707
N31	H33	1.052446
N31	H32	1.029629
N31	H38	1.017383
C34	O36	1.321826
C34	O35	1.204674
O36	H37	0.968722

Total SCF energy

	Value	Units
Total Energy	-1406.21117765	Eh
Nuclear Repulsion	1868.34007270	Eh
Electronic Energy	-3274.55125035	Eh
One Electron Energy	-5619.87264548	Eh
Two Electron Energy	2345.32139513	Eh
Potential Energy	-2806.83717648	Eh
Kinetic Energy	1400.62599884	Eh
Virial Ratio	2.00398763
Dispersion correction	-0.081487959	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.30481	0.51409	0.81891
y	-6.05666	2.49680	-3.55986
z	-6.05694	2.80291	-3.25403
μ [Debye]			12.43455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21117765	Eh
Final Single Point Energy	-1406.30028132
Nuclear Repulsion	1868.3400727	Eh
Zero point vibrational energy	0.31085664	Eh
Dispersion correction	-0.081487959	Eh


Total enthalpy	-1405.96270182	Eh
Final Gibbs free energy	-1406.02912993	Eh

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