/GSH GSH-H_tt_136_OptFreq

Title:	/GSH GSH-H_tt_136_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302344
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_136_OptFreq
N	-0.506290	3.425225	1.016593
H	-0.919393	3.725127	0.148762
C	-0.220786	4.444594	2.022222
H	0.758676	4.244070	2.460361
C	-1.281859	4.497164	3.130015
O	-1.916828	5.480588	3.359674
C	-0.272831	2.129428	1.200417
C	-0.733640	1.207373	0.067272
O	0.205156	1.689438	2.259315
N	0.008066	-0.029276	0.096000
H	-0.573674	1.718138	-0.887357
C	-2.227226	0.924337	0.272156
H	-0.514878	-0.890840	0.087852
H	-2.378122	0.479990	1.256823
H	-2.780515	1.861009	0.225063
O	-1.444257	3.357466	3.822678
H	-0.813578	2.683890	3.525026
H	-0.199084	5.415549	1.535812
S	-2.799158	-0.212772	-1.021644
H	-3.956230	-0.535053	-0.434231
C	1.351324	-0.038635	0.034779
O	1.997384	1.002953	-0.059544
C	2.024651	-1.388725	0.175361
H	1.324387	-2.129539	0.567374
H	2.322479	-1.720419	-0.822067
C	3.269883	-1.309118	1.058776
H	4.026025	-0.677600	0.585630
H	3.701260	-2.304389	1.158830
C	3.012424	-0.800576	2.480481
H	2.130187	-1.284996	2.906360
N	2.756472	0.683178	2.515158
H	3.203428	1.098223	3.332790
H	3.110053	1.116782	1.655818
C	4.179273	-1.174730	3.397764
O	4.647594	-2.270120	3.426392
O	4.576439	-0.145585	4.170016
H	5.291432	-0.446795	4.748875
H	1.742977	0.924296	2.513434

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	1.460108
N1	C7	1.329430
N1	H2	1.006840
C3	C5	1.534876
C3	H4	1.091568
C3	H18	1.086195
C5	O16	1.343528
C5	O6	1.192917
C7	C8	1.531845
C7	O9	1.242307
C8	C12	1.533912
C8	N10	1.442309
C8	H11	1.094434
N10	C21	1.344685
N10	H13	1.007884
C12	S19	1.814949
C12	H14	1.090772
C12	H15	1.088899
O16	H17	0.969566
S19	H20	1.337062
C21	C23	1.515215
C21	O22	1.229307
C23	C26	1.528843
C23	H25	1.092513
C23	H24	1.092176
C26	C29	1.531713
C26	H27	1.092901
C26	H28	1.089340
C29	C34	1.530665
C29	N31	1.506068
C29	H30	1.092876
N31	H38	1.041784
N31	H33	1.025425
N31	H32	1.020076
C34	O36	1.346571
C34	O35	1.191647
O36	H37	0.967998

Total SCF energy

	Value	Units
Total Energy	-1406.23815849	Eh
Nuclear Repulsion	1826.30821925	Eh
Electronic Energy	-3232.54637774	Eh
One Electron Energy	-5535.18397707	Eh
Two Electron Energy	2302.63759934	Eh
Potential Energy	-2806.88343617	Eh
Kinetic Energy	1400.64527768	Eh
Virial Ratio	2.00399307
Dispersion correction	-0.079340386	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.95660	-1.83186	2.12473
y	-4.51860	3.10446	-1.41413
z	-3.09893	2.74388	-0.35505
μ [Debye]			6.54992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23815849	Eh
Final Single Point Energy	-1406.32351572
Nuclear Repulsion	1826.30821925	Eh
Zero point vibrational energy	0.31086172	Eh
Dispersion correction	-0.079340386	Eh


Total enthalpy	-1405.98780493	Eh
Final Gibbs free energy	-1406.05366726	Eh

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