/GSH GSH-H_cc_328_OptFreq

Title:	/GSH GSH-H_cc_328_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303182
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_328_OptFreq
N	-1.904183	-1.959646	-2.288557
H	-2.516886	-1.790975	-3.070779
C	-1.058723	-3.120207	-2.321782
H	-1.110909	-3.558308	-3.321366
C	-1.402397	-4.253414	-1.367190
O	-0.611452	-5.130616	-1.084795
C	-1.880234	-0.944440	-1.374026
C	-1.031596	-1.113818	-0.106462
O	-2.525291	0.068597	-1.525273
N	-0.035796	-0.059786	-0.090620
H	-0.531912	-2.077664	-0.073377
C	-1.981663	-1.023239	1.095251
H	-0.399502	0.883742	-0.104873
H	-2.427435	-0.028945	1.115590
H	-2.798288	-1.736123	0.982478
O	-2.639177	-4.219401	-0.901646
H	-2.777341	-4.994006	-0.336645
H	-0.006273	-2.875974	-2.163935
S	-1.169223	-1.272586	2.687958
H	-1.146268	-2.609816	2.650690
C	1.302816	-0.133547	0.136999
O	1.986028	0.849724	0.332531
C	1.971239	-1.504553	0.114296
H	1.350474	-2.255599	-0.370672
H	2.864296	-1.365634	-0.500820
C	2.336748	-1.933440	1.540679
H	1.473807	-1.798336	2.195423
H	3.136484	-1.301405	1.933853
C	2.717950	-3.408797	1.638693
H	2.941087	-3.691471	2.666893
N	3.961900	-3.686985	0.820094
H	3.745946	-3.586256	-0.173839
H	4.708627	-3.035971	1.067183
C	1.557707	-4.254115	1.116026
O	0.521145	-4.311071	1.708914
O	1.823030	-4.799221	-0.071585
H	0.979019	-5.123090	-0.479953
H	4.298247	-4.641169	0.955054

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	1.436248
N1	C7	1.366596
N1	H2	1.007832
C3	C5	1.521025
C3	H4	1.092623
C3	H18	1.091887
C5	O16	1.321935
C5	O6	1.214423
C7	C8	1.534794
C7	O9	1.210462
C8	C12	1.534583
C8	N10	1.450121
C8	H11	1.086176
N10	C21	1.359828
N10	H13	1.011301
C12	S19	1.805256
C12	H15	1.089861
C12	H14	1.089838
O16	H17	0.968673
S19	H20	1.337946
C21	C23	1.525438
C21	O22	1.213191
C23	C26	1.533659
C23	H25	1.093260
C23	H24	1.088399
C26	C29	1.526958
C26	H28	1.092535
C26	H27	1.091609
C29	C34	1.527713
C29	N31	1.514894
C29	H30	1.089445
N31	H32	1.022098
N31	H33	1.021016
N31	H38	1.020691
C34	O36	1.333400
C34	O35	1.195500
O36	H37	0.991973

Total SCF energy

	Value	Units
Total Energy	-1406.20542154	Eh
Nuclear Repulsion	1926.40332344	Eh
Electronic Energy	-3332.60874498	Eh
One Electron Energy	-5736.14018556	Eh
Two Electron Energy	2403.53144058	Eh
Potential Energy	-2806.82087908	Eh
Kinetic Energy	1400.61545754	Eh
Virial Ratio	2.00399108
Dispersion correction	-0.082407826	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.52850	-6.19601	4.33249
y	-4.07864	0.14360	-3.93504
z	0.01852	-0.28635	-0.26783
μ [Debye]			14.89216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20542154	Eh
Final Single Point Energy	-1406.29388956
Nuclear Repulsion	1926.40332344	Eh
Zero point vibrational energy	0.31037149	Eh
Dispersion correction	-0.082407826	Eh


Total enthalpy	-1405.95876265	Eh
Final Gibbs free energy	-1406.02459529	Eh

Report data

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