/GSH GSH-H_tc_128_OptFreq

Title:	/GSH GSH-H_tc_128_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302716
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_tc_128_OptFreq
N	-0.002765	3.241294	1.542110
H	0.381623	3.625427	2.390786
C	-0.243093	4.147443	0.430482
H	-1.223354	3.975774	-0.004492
C	0.813125	4.012645	-0.658489
O	0.570978	3.700883	-1.791125
C	-0.114234	1.909397	1.530663
C	-0.744143	1.223016	0.303670
O	0.251495	1.222693	2.490998
N	-0.001081	-0.000312	0.038040
H	-0.697563	1.866691	-0.573051
C	-2.197094	0.843434	0.610798
H	-0.477897	-0.878818	0.152640
H	-2.581975	0.208922	-0.187728
H	-2.229994	0.272931	1.541182
O	2.042297	4.283543	-0.194569
H	2.665299	4.147863	-0.921397
H	-0.219701	5.164304	0.821304
S	-3.303769	2.250249	0.843550
H	-3.499289	2.513295	-0.454121
C	1.341450	0.010186	0.019920
O	1.971345	1.068742	-0.021150
C	2.037289	-1.319226	0.211831
H	1.448235	-2.130200	-0.219339
H	2.994033	-1.287668	-0.310732
C	2.223644	-1.599621	1.715118
H	2.533416	-2.636426	1.843625
H	1.270811	-1.481672	2.236553
C	3.273335	-0.751105	2.440488
H	3.322707	-1.084742	3.479408
N	2.940667	0.703619	2.452760
H	2.940324	1.058276	1.476501
H	1.973850	0.884990	2.788784
C	4.678303	-0.860888	1.857369
O	5.351015	0.099226	1.599487
O	5.046910	-2.130073	1.703271
H	5.955352	-2.152536	1.369097
H	3.629111	1.227246	2.988840

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	1.454160
N1	C7	1.336602
N1	H2	1.007752
C3	C5	1.523031
C3	H18	1.089631
C3	H4	1.086087
C5	O16	1.341444
C5	O6	1.199456
C7	C8	1.540590
C7	O9	1.235946
C8	C12	1.532800
C8	N10	1.455758
C8	H11	1.088635
N10	C21	1.342694
N10	H13	1.006111
C12	S19	1.805002
C12	H15	1.091866
C12	H14	1.090130
O16	H17	0.966861
S19	H20	1.338421
C21	C23	1.512732
C21	O22	1.232475
C23	C26	1.540526
C23	H24	1.091133
C23	H25	1.090609
C26	C29	1.532316
C26	H28	1.092564
C26	H27	1.089696
C29	C34	1.525128
C29	N31	1.492327
C29	H30	1.092294
N31	H33	1.039492
N31	H32	1.038683
N31	H38	1.017606
C34	O36	1.330582
C34	O35	1.200360
O36	H37	0.968217

Total SCF energy

	Value	Units
Total Energy	-1406.24658387	Eh
Nuclear Repulsion	1899.28552309	Eh
Electronic Energy	-3305.53210696	Eh
One Electron Energy	-5682.42491454	Eh
Two Electron Energy	2376.89280758	Eh
Potential Energy	-2806.91206849	Eh
Kinetic Energy	1400.66548462	Eh
Virial Ratio	2.00398461
Dispersion correction	-0.083012918	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77013	2.03234	1.26222
y	-7.48563	5.72467	-1.76096
z	2.79075	-1.33399	1.45676
μ [Debye]			6.63615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24658387	Eh
Final Single Point Energy	-1406.334525
Nuclear Repulsion	1899.28552309	Eh
Zero point vibrational energy	0.3114415	Eh
Dispersion correction	-0.083012918	Eh


Total enthalpy	-1405.99923136	Eh
Final Gibbs free energy	-1406.06469017	Eh

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