/GSH GSH-H_tt_035_OptFreq

Title:	/GSH GSH-H_tt_035_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302443
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_035_OptFreq
N	-1.375335	1.654057	-2.605610
H	-0.802976	2.478637	-2.439602
C	-1.735629	1.297159	-3.973203
H	-2.751048	0.900875	-4.000289
C	-0.721321	0.264929	-4.458129
O	0.243697	0.564510	-5.127958
C	-1.540809	0.786537	-1.605848
C	-0.943294	1.086146	-0.218662
O	-2.091274	-0.307884	-1.743915
N	0.035064	-0.003046	-0.019887
H	-1.757810	0.842706	0.468030
C	-0.494369	2.498322	0.181369
H	-0.397244	-0.913557	-0.053433
H	-1.405148	3.055553	0.406970
H	0.067201	2.428055	1.110915
O	-0.888924	-0.972932	-4.017423
H	-1.582063	-0.984744	-3.323132
H	-1.664785	2.182586	-4.598353
S	0.386598	3.589626	-0.964792
H	1.489356	2.850349	-1.105210
C	1.366832	0.024662	0.006592
O	2.040953	1.065126	-0.005432
C	2.084107	-1.313299	0.075172
H	2.816751	-1.214714	0.879671
H	1.405045	-2.112952	0.372097
C	2.779594	-1.755897	-1.230802
H	2.042393	-2.143772	-1.933798
H	3.428178	-2.595004	-0.974493
C	3.602289	-0.713085	-2.012280
H	4.381091	-1.231570	-2.573822
N	4.260449	0.296454	-1.126694
H	3.489807	0.725510	-0.518775
H	4.998678	-0.107936	-0.556581
C	2.783191	0.087964	-3.032703
O	2.746311	1.294233	-3.005176
O	2.199152	-0.713267	-3.887120
H	1.584942	-0.226795	-4.505802
H	4.637691	1.053426	-1.698347

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	1.458595
N1	C7	1.333978
N1	H2	1.017392
C3	C5	1.526261
C3	H4	1.090344
C3	H18	1.086192
C5	O16	1.324618
C5	O6	1.212303
C7	C8	1.539829
C7	O9	1.232814
C8	C12	1.534861
C8	N10	1.477510
C8	H11	1.092815
N10	C21	1.332319
N10	H13	1.008487
C12	S19	1.811279
C12	H14	1.091293
C12	H15	1.088280
O16	H17	0.981133
S19	H20	1.335037
C21	C23	1.519647
C21	O22	1.239818
C23	C26	1.544397
C23	H24	1.092568
C23	H25	1.090291
C26	C29	1.541101
C26	H28	1.091080
C26	H27	1.090007
C29	C34	1.534231
C29	N31	1.495529
C29	H30	1.091187
N31	H32	1.071235
N31	H38	1.020836
N31	H33	1.016633
C34	O36	1.308855
C34	O35	1.207147
O36	H37	0.998337

Total SCF energy

	Value	Units
Total Energy	-1406.23612058	Eh
Nuclear Repulsion	1987.19814763	Eh
Electronic Energy	-3393.43426822	Eh
One Electron Energy	-5857.75709588	Eh
Two Electron Energy	2464.32282766	Eh
Potential Energy	-2806.88620023	Eh
Kinetic Energy	1400.65007964	Eh
Virial Ratio	2.00398818
Dispersion correction	-0.083936917	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.28631	-3.86758	2.41873
y	-5.82414	4.52634	-1.29779
z	8.63779	-6.36744	2.27035
μ [Debye]			9.05430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23612058	Eh
Final Single Point Energy	-1406.32673548
Nuclear Repulsion	1987.19814763	Eh
Zero point vibrational energy	0.31215257	Eh
Dispersion correction	-0.083936917	Eh


Total enthalpy	-1405.99237431	Eh
Final Gibbs free energy	-1406.05530862	Eh

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