/GSH GSH-H_ct_184_OptFreq

Title:	/GSH GSH-H_ct_184_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302951
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_184_OptFreq
N	-0.498259	-3.477248	0.632546
H	-0.889673	-3.778105	-0.250225
C	-0.127027	-4.477419	1.623340
H	-0.766923	-4.410555	2.505688
C	1.334091	-4.250427	2.002342
O	2.255609	-4.836366	1.469348
C	-0.593909	-2.179555	0.975448
C	-0.904614	-1.145856	-0.121529
O	-0.380374	-1.794469	2.121922
N	0.019698	-0.029283	-0.020764
H	-1.883180	-0.748201	0.160928
C	-0.995027	-1.626374	-1.579064
H	-0.374662	0.896480	0.031386
H	-1.178637	-0.749252	-2.197317
H	-0.046691	-2.051486	-1.911184
O	1.575668	-3.307546	2.901971
H	0.769429	-2.740180	2.991041
H	-0.215814	-5.463915	1.176564
S	-2.235234	-2.893465	-1.946353
H	-3.281620	-2.282171	-1.376476
C	1.387354	-0.028450	0.014516
O	2.010536	1.011215	0.040020
C	2.111366	-1.370243	0.076171
H	1.914711	-1.776612	1.068891
H	1.702473	-2.079674	-0.645639
C	3.610622	-1.192680	-0.137387
H	3.997559	-0.436730	0.550529
H	3.806522	-0.815615	-1.140326
C	4.382517	-2.499737	0.032533
H	3.975700	-3.276731	-0.619106
N	4.315914	-3.027057	1.435526
H	4.040914	-2.300866	2.095815
H	3.630183	-3.813872	1.530102
C	5.871277	-2.363601	-0.281968
O	6.723217	-2.694118	0.502102
O	6.081406	-1.873289	-1.492786
H	7.034946	-1.818496	-1.653339
H	5.265995	-3.333614	1.686774

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	1.455963
N1	C7	1.345637
N1	H2	1.011437
C3	C5	1.526445
C3	H4	1.092005
C3	H18	1.086585
C5	O16	1.325412
C5	O6	1.215155
C7	C8	1.538970
C7	O9	1.228125
C8	C12	1.537361
C8	N10	1.453011
C8	H11	1.093391
N10	C21	1.368111
N10	H13	1.007609
C12	S19	1.810672
C12	H15	1.091039
C12	H14	1.088711
O16	H17	0.989878
S19	H20	1.339165
C21	C23	1.525911
C21	O22	1.212398
C23	C26	1.524764
C23	H25	1.091556
C23	H24	1.090551
C26	C29	1.527446
C26	H27	1.092890
C26	H28	1.089239
C29	C34	1.527694
C29	N31	1.500297
C29	H30	1.092636
N31	H33	1.047974
N31	H38	1.029445
N31	H32	1.019294
C34	O36	1.323118
C34	O35	1.204080
O36	H37	0.968513

Total SCF energy

	Value	Units
Total Energy	-1406.23353484	Eh
Nuclear Repulsion	1876.12123166	Eh
Electronic Energy	-3282.35476650	Eh
One Electron Energy	-5634.76191495	Eh
Two Electron Energy	2352.40714845	Eh
Potential Energy	-2806.86324358	Eh
Kinetic Energy	1400.62970874	Eh
Virial Ratio	2.00400093
Dispersion correction	-0.082829193	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08462	1.52869	0.44407
y	-0.34246	-0.86406	-1.20653
z	-1.06027	0.82913	-0.23114
μ [Debye]			3.32026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23353484	Eh
Final Single Point Energy	-1406.32222145
Nuclear Repulsion	1876.12123166	Eh
Zero point vibrational energy	0.31090303	Eh
Dispersion correction	-0.082829193	Eh


Total enthalpy	-1405.98779805	Eh
Final Gibbs free energy	-1406.05251832	Eh

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