/GSH GSH-H_tt_212_OptFreq

Title:	/GSH GSH-H_tt_212_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302270
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_212_OptFreq
N	-2.862136	1.172558	-2.146683
H	-2.790180	2.169011	-2.045902
C	-3.773131	0.638535	-3.132067
H	-4.354943	-0.182826	-2.709611
C	-3.054090	0.101550	-4.361304
O	-1.859604	-0.007604	-4.484553
C	-2.021673	0.367390	-1.483978
C	-1.005153	1.019554	-0.523992
O	-2.055414	-0.854461	-1.626091
N	-0.104967	-0.046094	-0.132303
H	-1.573533	1.364226	0.349805
C	-0.332734	2.255002	-1.124897
H	-0.569791	-0.934432	-0.041599
H	-1.084255	3.029301	-1.279088
H	0.394392	2.652487	-0.425101
O	-3.938459	-0.252650	-5.291020
H	-3.466210	-0.595634	-6.061789
H	-4.472671	1.413999	-3.440845
S	0.509414	2.001692	-2.713501
H	1.744003	1.955519	-2.200123
C	1.254872	-0.054871	-0.038397
O	1.959722	0.934146	-0.094553
C	1.842170	-1.457258	0.061382
H	2.924385	-1.337044	0.081286
H	1.542388	-1.924327	1.002406
C	1.429133	-2.357953	-1.114082
H	0.393087	-2.692193	-1.011892
H	2.047035	-3.254320	-1.094611
C	1.601600	-1.669925	-2.484775
H	2.166532	-0.744110	-2.351261
N	0.294747	-1.272313	-3.108874
H	0.101318	-1.804935	-3.956189
H	-0.510181	-1.364994	-2.467291
C	2.437869	-2.515909	-3.440602
O	3.467579	-3.021635	-3.114536
O	1.896554	-2.598064	-4.670895
H	2.484202	-3.125612	-5.230215
H	0.290983	-0.270960	-3.360061

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	1.444325
N1	C7	1.339347
N1	H2	1.004118
C3	C5	1.521971
C3	H4	1.091608
C3	H18	1.089057
C5	O16	1.331142
C5	O6	1.205778
C7	C8	1.542791
C7	O9	1.230550
C8	C12	1.529564
C8	N10	1.448917
C8	H11	1.097896
N10	C21	1.363106
N10	H13	1.006694
C12	S19	1.815776
C12	H14	1.089999
C12	H15	1.084629
O16	H17	0.966821
S19	H20	1.337871
C21	C23	1.523668
C21	O22	1.215780
C23	C26	1.537390
C23	H25	1.092497
C23	H24	1.089053
C26	C29	1.543349
C26	H27	1.093412
C26	H28	1.088878
C29	C34	1.525988
C29	N31	1.501819
C29	H30	1.092752
N31	H33	1.033503
N31	H38	1.032384
N31	H32	1.019335
C34	O36	1.346623
C34	O35	1.192636
O36	H37	0.967717

Total SCF energy

	Value	Units
Total Energy	-1406.23722532	Eh
Nuclear Repulsion	1949.42177696	Eh
Electronic Energy	-3355.65900227	Eh
One Electron Energy	-5782.25007673	Eh
Two Electron Energy	2426.59107446	Eh
Potential Energy	-2806.92803177	Eh
Kinetic Energy	1400.69080646	Eh
Virial Ratio	2.00395977
Dispersion correction	-0.085382041	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51727	-0.21233	-1.72960
y	-1.01412	0.59843	-0.41570
z	5.34118	-6.17266	-0.83148
μ [Debye]			4.99104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23722532	Eh
Final Single Point Energy	-1406.32986058
Nuclear Repulsion	1949.42177696	Eh
Zero point vibrational energy	0.31113838	Eh
Dispersion correction	-0.085382041	Eh


Total enthalpy	-1405.99233449	Eh
Final Gibbs free energy	-1406.05732765	Eh

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