/GSH GSH-H_tt_079_OptFreq

Title:	/GSH GSH-H_tt_079_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302400
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_079_OptFreq
N	-1.121899	2.003968	-2.503277
H	-1.088210	1.010037	-2.639774
C	-1.553732	2.848929	-3.612105
H	-0.915809	3.734482	-3.643558
C	-3.023647	3.267886	-3.486574
O	-3.855793	2.922194	-4.273053
C	-0.814855	2.519877	-1.305098
C	-0.392772	1.544766	-0.197421
O	-0.904282	3.711139	-1.041631
N	0.132642	0.272691	-0.688774
H	-1.306494	1.293460	0.345702
C	0.551321	2.279970	0.764938
H	-0.350121	-0.568221	-0.420429
H	1.312837	2.821475	0.213472
H	-0.033697	2.994680	1.336195
O	-3.309524	4.038234	-2.429475
H	-2.506696	4.223289	-1.912812
H	-1.443934	2.292420	-4.538629
S	1.315006	1.090314	1.911694
H	1.563655	1.949281	2.905767
C	1.356823	0.155723	-1.235480
O	2.024272	1.151993	-1.525857
C	1.909953	-1.241833	-1.406425
H	1.108107	-1.981232	-1.384273
H	2.384407	-1.301018	-2.386200
C	2.918206	-1.603250	-0.300538
H	3.176076	-2.655520	-0.418675
H	2.456990	-1.497899	0.684213
C	4.250268	-0.851363	-0.299881
H	4.882583	-1.273058	0.485568
N	4.094255	0.607415	0.007995
H	3.501148	1.039512	-0.739022
H	3.562933	0.747920	0.879638
C	5.019550	-1.026104	-1.609440
O	4.926971	-1.996276	-2.297707
O	5.825622	0.021354	-1.844561
H	6.325586	-0.141197	-2.657686
H	4.997107	1.075424	0.055500

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	1.459431
N1	C7	1.340176
N1	H2	1.003825
C3	C5	1.533601
C3	H4	1.091851
C3	H18	1.086372
C5	O16	1.338888
C5	O6	1.196043
C7	C8	1.534908
C7	O9	1.223322
C8	C12	1.535569
C8	N10	1.461391
C8	H11	1.092257
N10	C21	1.345804
N10	H13	1.006083
C12	S19	1.820315
C12	H15	1.085998
C12	H14	1.085011
O16	H17	0.972481
S19	H20	1.337098
C21	C23	1.512725
C21	O22	1.233840
C23	C26	1.539540
C23	H24	1.090944
C23	H25	1.090215
C26	C29	1.529616
C26	H28	1.092499
C26	H27	1.089828
C29	C34	1.528815
C29	N31	1.499053
C29	H30	1.092968
N31	H32	1.047148
N31	H33	1.030440
N31	H38	1.018052
C34	O36	1.342461
C34	O35	1.193112
O36	H37	0.968276

Total SCF energy

	Value	Units
Total Energy	-1406.23455803	Eh
Nuclear Repulsion	1849.46341649	Eh
Electronic Energy	-3255.69797452	Eh
One Electron Energy	-5581.99749827	Eh
Two Electron Energy	2326.29952375	Eh
Potential Energy	-2807.71592122	Eh
Kinetic Energy	1401.48136319	Eh
Virial Ratio	2.00339155
Dispersion correction	-0.081626252	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.82504	-3.81901	5.00604
y	-5.75203	3.31322	-2.43881
z	6.78837	-4.12997	2.65840
μ [Debye]			15.68421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23455803	Eh
Final Single Point Energy	-1406.31750184
Nuclear Repulsion	1849.46341649	Eh
Zero point vibrational energy	0.31153007	Eh
Dispersion correction	-0.081626252	Eh


Total enthalpy	-1405.98121781	Eh
Final Gibbs free energy	-1406.05286274	Eh

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