/GSH GSH-H_ct_290_OptFreq

Title:	/GSH GSH-H_ct_290_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302851
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_290_OptFreq
N	0.006002	-2.527643	2.352964
H	-0.014555	-3.258435	1.651452
C	0.702098	-2.770368	3.613904
H	0.134828	-2.335563	4.437890
C	2.105409	-2.160304	3.536797
O	3.106712	-2.798888	3.372804
C	-0.377723	-1.289263	2.014005
C	-0.904848	-1.005934	0.599440
O	-0.262778	-0.331749	2.779422
N	-0.008728	-0.021946	-0.027311
H	-1.812677	-0.432392	0.797209
C	-1.393937	-2.160060	-0.280570
H	-0.367304	0.921427	0.015738
H	-2.239994	-2.617707	0.232235
H	-1.756263	-1.724936	-1.210686
O	2.142924	-0.812847	3.581226
H	1.218909	-0.458071	3.545195
H	0.802320	-3.841652	3.761870
S	-0.204694	-3.485090	-0.670850
H	-1.122778	-4.401815	-0.993563
C	1.355359	0.007511	-0.014399
O	1.932854	1.091942	-0.013984
C	2.135931	-1.290489	-0.097412
H	1.907383	-1.938060	0.750213
H	1.769052	-1.815745	-0.980187
C	3.647540	-1.101355	-0.246934
H	3.849836	-0.315699	-0.977847
H	4.069669	-2.025202	-0.641539
C	4.399115	-0.807238	1.052333
H	4.240331	-1.610947	1.775397
N	3.957444	0.473623	1.690620
H	3.302185	0.969691	1.050683
H	3.466026	0.276930	2.568361
C	5.901844	-0.665789	0.835208
O	6.512819	0.314758	1.173974
O	6.424773	-1.737289	0.256417
H	7.379524	-1.608785	0.159989
H	4.797708	1.040315	1.862291

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	1.460628
N1	C7	1.340046
N1	H2	1.013212
C3	C5	1.532124
C3	H4	1.090781
C3	H18	1.086088
C5	O16	1.348711
C5	O6	1.198871
C7	C8	1.535946
C7	O9	1.231222
C8	C12	1.531546
C8	N10	1.471081
C8	H11	1.091887
N10	C21	1.364466
N10	H13	1.010140
C12	S19	1.822724
C12	H14	1.090056
C12	H15	1.088912
O16	H17	0.990438
S19	H20	1.336939
C21	C23	1.516901
C21	O22	1.228614
C23	C26	1.530716
C23	H24	1.090894
C23	H25	1.090773
C26	C29	1.529531
C26	H27	1.091977
C26	H28	1.089679
C29	C34	1.524908
C29	N31	1.497694
C29	H30	1.092695
N31	H32	1.041618
N31	H38	1.027937
N31	H33	1.024992
C34	O36	1.325355
C34	O35	1.203962
O36	H37	0.968174

Total SCF energy

	Value	Units
Total Energy	-1406.23760090	Eh
Nuclear Repulsion	1933.60128998	Eh
Electronic Energy	-3339.83889088	Eh
One Electron Energy	-5749.66618761	Eh
Two Electron Energy	2409.82729672	Eh
Potential Energy	-2806.89912780	Eh
Kinetic Energy	1400.66152690	Eh
Virial Ratio	2.00398103
Dispersion correction	-0.084986605	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.30528	4.51088	-0.79439
y	-1.93713	1.35736	-0.57977
z	-3.08031	2.52740	-0.55291
μ [Debye]			2.86774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2376009	Eh
Final Single Point Energy	-1406.32855878
Nuclear Repulsion	1933.60128998	Eh
Zero point vibrational energy	0.31214813	Eh
Dispersion correction	-0.084986605	Eh


Total enthalpy	-1405.99335022	Eh
Final Gibbs free energy	-1406.05744205	Eh

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