/GSH GSH-H_cc_182_OptFreq

Title:	/GSH GSH-H_cc_182_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303325
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_cc_182_OptFreq
N	-1.851562	-0.680433	-2.728818
H	-1.693276	-0.734362	-3.730594
C	-3.081506	0.000291	-2.378683
H	-3.777837	-0.660127	-1.858424
C	-3.731179	0.450725	-3.674583
O	-3.267740	0.241408	-4.762973
C	-0.892624	-1.213892	-1.978164
C	-0.891722	-1.179409	-0.436660
O	0.108880	-1.706251	-2.524203
N	-0.088309	-0.038038	-0.029610
H	-0.367793	-2.090660	-0.157622
C	-2.214999	-1.194950	0.320939
H	-0.522903	0.871642	-0.101589
H	-1.974642	-1.266738	1.380447
H	-2.786120	-0.280838	0.167462
O	-4.870058	1.098446	-3.435321
H	-5.257702	1.362612	-4.281356
H	-2.907597	0.888012	-1.767566
S	-3.160320	-2.653829	-0.195616
H	-4.120007	-2.550780	0.729365
C	1.281549	0.043494	-0.060030
O	1.834667	1.122823	-0.122598
C	2.093880	-1.239642	0.066157
H	2.189537	-1.446056	1.135522
H	1.579792	-2.094781	-0.368477
C	3.489344	-1.068576	-0.531534
H	4.078307	-1.975654	-0.364411
H	4.002939	-0.247004	-0.036242
C	3.459419	-0.740364	-2.021244
H	2.912321	0.191876	-2.177345
N	2.758004	-1.804677	-2.805739
H	3.002235	-1.705135	-3.793533
H	3.087146	-2.728526	-2.527249
C	4.838002	-0.591023	-2.651686
O	5.147832	-1.171619	-3.659797
O	5.607383	0.248111	-1.974207
H	6.457892	0.333253	-2.429096
H	1.715070	-1.765114	-2.678606

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	1.448704
N1	C7	1.329519
N1	H2	1.015637
C3	C5	1.518000
C3	H18	1.091676
C3	H4	1.091649
C5	O16	1.331854
C5	O6	1.201325
C7	C8	1.541890
C7	O9	1.242411
C8	C12	1.524880
C8	N10	1.453922
C8	H11	1.087540
N10	C21	1.372619
N10	H13	1.010728
C12	S19	1.813502
C12	H14	1.088799
C12	H15	1.088731
O16	H17	0.967381
S19	H20	1.336865
C21	C23	1.523891
C21	O22	1.214416
C23	C26	1.527684
C23	H24	1.093297
C23	H25	1.088327
C26	C29	1.525731
C26	H27	1.094348
C26	H28	1.088152
C29	C34	1.523237
C29	N31	1.496722
C29	H30	1.092133
N31	H38	1.051399
N31	H32	1.022396
N31	H33	1.019504
C34	O36	1.324791
C34	O35	1.203900
O36	H37	0.968266

Total SCF energy

	Value	Units
Total Energy	-1406.23661915	Eh
Nuclear Repulsion	1791.99629575	Eh
Electronic Energy	-3198.23291490	Eh
One Electron Energy	-5467.85766935	Eh
Two Electron Energy	2269.62475445	Eh
Potential Energy	-2806.89276923	Eh
Kinetic Energy	1400.65615008	Eh
Virial Ratio	2.00398418
Dispersion correction	-0.079075458	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.17656	-2.26243	0.91413
y	-2.75138	2.15324	-0.59814
z	7.51012	-7.10400	0.40612
μ [Debye]			2.96240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23661915	Eh
Final Single Point Energy	-1406.32039087
Nuclear Repulsion	1791.99629575	Eh
Zero point vibrational energy	0.31063676	Eh
Dispersion correction	-0.079075458	Eh


Total enthalpy	-1405.98542379	Eh
Final Gibbs free energy	-1406.05201368	Eh

Report data

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