/GSH GSH-H_ct_064_OptFreq

Title:	/GSH GSH-H_ct_064_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303069
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_064_OptFreq
N	-0.861648	-3.428589	1.010019
H	-1.130377	-3.740841	0.091986
C	-0.419227	-4.427786	1.950484
H	-0.547945	-4.060461	2.968465
C	1.044645	-4.791238	1.760893
O	1.769477	-4.338821	0.913072
C	-0.474253	-2.141858	1.182716
C	-0.936938	-1.138691	0.106631
O	0.132327	-1.752708	2.158919
N	0.007455	-0.038976	-0.027069
H	-1.822500	-0.689668	0.566853
C	-1.415963	-1.691532	-1.238551
H	-0.382043	0.890046	0.033392
H	-2.329874	-2.265513	-1.080867
H	-1.661819	-0.844957	-1.877052
O	1.423956	-5.698996	2.665035
H	2.352490	-5.915823	2.508900
H	-1.020950	-5.330527	1.843463
S	-0.173219	-2.716457	-2.079997
H	-0.694646	-2.606610	-3.305565
C	1.341285	-0.029318	-0.034440
O	1.924212	1.076805	-0.017881
C	2.169933	-1.289732	-0.041251
H	1.580551	-2.197799	-0.011766
H	2.715002	-1.275235	0.907043
C	3.133759	-1.429627	-1.233833
H	2.570376	-1.753677	-2.108076
H	3.832837	-2.231010	-0.988649
C	3.920062	-0.194276	-1.666019
H	4.804374	-0.499240	-2.230635
N	4.369180	0.615618	-0.489603
H	3.418637	0.939356	-0.056977
H	4.914230	0.061238	0.165275
C	3.116453	0.722210	-2.593442
O	2.182910	0.366365	-3.246700
O	3.648981	1.955957	-2.616768
H	3.136588	2.505430	-3.225683
H	4.909491	1.427230	-0.781708

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	1.441737
N1	C7	1.354834
N1	H2	1.006231
C3	C5	1.520185
C3	H18	1.090168
C3	H4	1.089854
C5	O16	1.336179
C5	O6	1.203687
C7	C8	1.542200
C7	O9	1.213404
C8	C12	1.531213
C8	N10	1.455722
C8	H11	1.094370
N10	C21	1.333885
N10	H13	1.009181
C12	S19	1.817392
C12	H14	1.090666
C12	H15	1.088493
O16	H17	0.966213
S19	H20	1.336402
C21	C23	1.508425
C21	O22	1.250434
C23	C26	1.539735
C23	H25	1.093879
C23	H24	1.082971
C26	C29	1.526810
C26	H28	1.091348
C26	H27	1.089362
C29	C34	1.531616
C29	N31	1.497194
C29	H30	1.092612
N31	H32	1.093391
N31	H38	1.017829
N31	H33	1.016505
C34	O36	1.343972
C34	O35	1.193681
O36	H37	0.967080

Total SCF energy

	Value	Units
Total Energy	-1406.23681227	Eh
Nuclear Repulsion	1913.61544588	Eh
Electronic Energy	-3319.85225815	Eh
One Electron Energy	-5712.37928979	Eh
Two Electron Energy	2392.52703163	Eh
Potential Energy	-2806.89713825	Eh
Kinetic Energy	1400.66032598	Eh
Virial Ratio	2.00398133
Dispersion correction	-0.083810184	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.19862	-0.39286	1.80576
y	0.80709	0.40216	1.20925
z	-1.13926	0.33210	-0.80716
μ [Debye]			5.89268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23681227	Eh
Final Single Point Energy	-1406.32540295
Nuclear Repulsion	1913.61544588	Eh
Zero point vibrational energy	0.31011552	Eh
Dispersion correction	-0.083810184	Eh


Total enthalpy	-1405.99228144	Eh
Final Gibbs free energy	-1406.05783642	Eh

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