/GSH GSH-H_tt_091_OptFreq

Title:	/GSH GSH-H_tt_091_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302388
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_091_OptFreq
N	-0.035564	1.322262	-2.480844
H	-0.204231	0.332479	-2.434479
C	0.816419	1.808296	-3.551645
H	0.724252	1.152351	-4.413555
C	2.255318	1.758640	-3.046687
O	2.929873	0.746836	-3.141845
C	-0.138798	2.049361	-1.334802
C	-0.688489	1.267830	-0.128162
O	0.204520	3.216556	-1.285567
N	0.076222	0.019270	-0.008066
H	-1.719684	0.986871	-0.353654
C	-0.675083	2.110468	1.144490
H	-0.415647	-0.839037	0.171547
H	-0.876956	1.458125	1.994786
H	0.301129	2.567974	1.287063
O	2.724891	2.825654	-2.435031
H	1.987496	3.410589	-2.178061
H	0.523384	2.820089	-3.828417
S	-1.977630	3.359749	1.167610
H	-1.400551	4.195209	0.298844
C	1.429111	0.024620	-0.064282
O	2.053554	1.071719	-0.162269
C	2.134132	-1.314886	-0.145134
H	1.525741	-2.111561	0.286647
H	2.208913	-1.537837	-1.216182
C	3.516404	-1.348683	0.517120
H	3.967136	-2.327143	0.325806
H	3.413450	-1.275927	1.599874
C	4.511100	-0.255130	0.124572
H	4.122357	0.720811	0.410944
N	4.745580	-0.173554	-1.354806
H	4.911889	-1.094778	-1.758722
H	3.959243	0.273064	-1.895601
C	5.832128	-0.452710	0.862709
O	5.903894	-0.854932	1.983293
O	6.887398	-0.077502	0.112129
H	7.692237	-0.167035	0.642168
H	5.584244	0.380333	-1.534040

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	1.452143
N1	C7	1.361155
N1	H2	1.005121
C3	C5	1.525739
C3	H18	1.089127
C3	H4	1.087036
C5	O16	1.316488
C5	O6	1.219765
C7	C8	1.539133
C7	O9	1.217635
C8	C12	1.526388
C8	N10	1.469050
C8	H11	1.092313
N10	C21	1.354067
N10	H13	1.005429
C12	S19	1.804956
C12	H14	1.090554
C12	H15	1.087487
O16	H17	0.975671
S19	H20	1.336326
C21	C23	1.515872
C21	O22	1.223089
C23	C26	1.533101
C23	H25	1.096560
C23	H24	1.091451
C26	C29	1.529501
C26	H27	1.094141
C26	H28	1.090068
C29	C34	1.526106
C29	N31	1.500065
C29	H30	1.088848
N31	H33	1.053685
N31	H38	1.020918
N31	H32	1.019539
C34	O36	1.348238
C34	O35	1.192745
O36	H37	0.967845

Total SCF energy

	Value	Units
Total Energy	-1406.23749741	Eh
Nuclear Repulsion	1894.54896608	Eh
Electronic Energy	-3300.78646349	Eh
One Electron Energy	-5673.12241555	Eh
Two Electron Energy	2372.33595206	Eh
Potential Energy	-2806.88507056	Eh
Kinetic Energy	1400.64757315	Eh
Virial Ratio	2.00399096
Dispersion correction	-0.082159496	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.46159	0.53347	1.99506
y	-8.74967	5.86912	-2.88055
z	-2.28930	0.72382	-1.56547
μ [Debye]			9.75486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23749741	Eh
Final Single Point Energy	-1406.32594616
Nuclear Repulsion	1894.54896608	Eh
Zero point vibrational energy	0.31077497	Eh
Dispersion correction	-0.082159496	Eh


Total enthalpy	-1405.99091134	Eh
Final Gibbs free energy	-1406.05579866	Eh

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