/GSH GSH-H_ct_270_OptFreq

Title:	/GSH GSH-H_ct_270_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302871
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_270_OptFreq
N	-0.467306	-1.453556	-2.410648
H	-0.033888	-0.547996	-2.403560
C	-0.471253	-2.226974	-3.625762
H	-1.466411	-2.617718	-3.837182
C	0.453161	-3.432126	-3.642455
O	0.317076	-4.360522	-4.381459
C	-0.895351	-2.012283	-1.255265
C	-0.855230	-1.131060	0.001469
O	-1.312153	-3.151137	-1.186540
N	-0.007467	0.046097	-0.119681
H	-0.499867	-1.777546	0.807678
C	-2.288866	-0.711516	0.323253
H	-0.440946	0.951216	-0.000393
H	-2.685999	-0.100510	-0.489604
H	-2.888667	-1.614108	0.414708
O	1.501422	-3.355444	-2.769785
H	1.934995	-4.217004	-2.839838
H	-0.179264	-1.581367	-4.455208
S	-2.295208	0.228034	1.875999
H	-3.600202	0.518058	1.871254
C	1.343654	0.055858	-0.095793
O	1.992428	1.091948	-0.113389
C	2.045492	-1.295279	-0.068215
H	1.584161	-2.002173	-0.757542
H	1.932747	-1.711386	0.936249
C	3.530583	-1.133596	-0.369153
H	4.056578	-2.045945	-0.072333
H	3.920115	-0.294709	0.212433
C	3.827315	-0.897008	-1.853742
H	3.553672	-1.767934	-2.449668
N	5.323017	-0.691080	-1.990677
H	5.574685	0.209231	-1.573383
H	5.834566	-1.432734	-1.510851
C	3.123318	0.314614	-2.462296
O	2.037575	0.251187	-2.955655
O	3.898635	1.404487	-2.408601
H	3.385715	2.178641	-2.682450
H	5.622000	-0.667714	-2.966538

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	1.440379
N1	C7	1.352889
N1	H2	1.003962
C3	C5	1.518951
C3	H18	1.090893
C3	H4	1.089825
C5	O16	1.366120
C5	O6	1.194389
C7	C8	1.535430
C7	O9	1.214675
C8	C12	1.528030
C8	N10	1.455705
C8	H11	1.092795
N10	C21	1.351367
N10	H13	1.010631
C12	S19	1.814887
C12	H14	1.091687
C12	H15	1.087565
O16	H17	0.967046
S19	H20	1.336842
C21	C23	1.522796
C21	O22	1.222579
C23	C26	1.523877
C23	H25	1.093071
C23	H24	1.089815
C26	C29	1.532328
C26	H27	1.094145
C26	H28	1.092570
C29	C34	1.527736
C29	N31	1.516009
C29	H30	1.090193
N31	H32	1.023734
N31	H38	1.020902
N31	H33	1.020767
C34	O36	1.338590
C34	O35	1.194263
O36	H37	0.968191

Total SCF energy

	Value	Units
Total Energy	-1406.21253748	Eh
Nuclear Repulsion	1903.92462104	Eh
Electronic Energy	-3310.13715852	Eh
One Electron Energy	-5692.52324983	Eh
Two Electron Energy	2382.38609131	Eh
Potential Energy	-2806.83894511	Eh
Kinetic Energy	1400.62640763	Eh
Virial Ratio	2.00398831
Dispersion correction	-0.081529355	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.22210	-2.99664	6.22546
y	0.11420	1.22234	1.33654
z	1.43452	-2.26072	-0.82620
μ [Debye]			16.32010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21253748	Eh
Final Single Point Energy	-1406.30010901
Nuclear Repulsion	1903.92462104	Eh
Zero point vibrational energy	0.31015445	Eh
Dispersion correction	-0.081529355	Eh


Total enthalpy	-1405.96456378	Eh
Final Gibbs free energy	-1406.03104538	Eh

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