/GSH GSH-H_cc_146_OptFreq

Title:	/GSH GSH-H_cc_146_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303360
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_146_OptFreq
N	-1.229067	-2.099255	2.822048
H	-0.911060	-2.366586	3.745579
C	-2.592514	-2.460756	2.509036
H	-3.207818	-1.593549	2.253793
C	-3.200381	-3.116026	3.734311
O	-2.607637	-3.304188	4.760859
C	-0.343417	-1.460758	2.039918
C	-0.820977	-1.079478	0.618628
O	0.781998	-1.171922	2.410688
N	0.025525	-0.013236	0.103007
H	-1.802793	-0.617837	0.725991
C	-0.995800	-2.273539	-0.358281
H	-0.351616	0.918792	0.195165
H	-2.051951	-2.394992	-0.591544
H	-0.478614	-2.030100	-1.283519
O	-4.472162	-3.455620	3.511134
H	-4.818347	-3.875002	4.310821
H	-2.651777	-3.181470	1.689227
S	-0.351401	-3.849657	0.290884
H	-0.464333	-4.519866	-0.860924
C	1.368918	0.000549	0.034898
O	1.941009	1.106716	0.004176
C	2.144522	-1.278618	-0.152911
H	1.526292	-2.145446	0.055511
H	2.396790	-1.325592	-1.217162
C	3.410768	-1.408410	0.703109
H	3.735535	-2.446869	0.642689
H	3.162672	-1.216575	1.748762
C	4.621893	-0.565118	0.303353
H	5.486303	-0.891566	0.887573
N	4.400845	0.885448	0.592353
H	3.372178	1.111773	0.279939
H	4.472854	1.068954	1.590211
C	5.017330	-0.762665	-1.157626
O	4.893110	-1.799273	-1.736886
O	5.559687	0.350133	-1.685107
H	5.836995	0.161079	-2.592698
H	5.071530	1.468886	0.095973

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	1.444869
N1	C7	1.343049
N1	H2	1.012672
C3	C5	1.516634
C3	H4	1.093525
C3	H18	1.093173
C5	O16	1.335125
C5	O6	1.200230
C7	C8	1.547095
C7	O9	1.219613
C8	C12	1.552642
C8	N10	1.455782
C8	H11	1.090230
N10	C21	1.345189
N10	H13	1.009656
C12	S19	1.822310
C12	H14	1.088401
C12	H15	1.087570
O16	H17	0.967070
S19	H20	1.337384
C21	C23	1.507681
C21	O22	1.245728
C23	C26	1.533948
C23	H25	1.094749
C23	H24	1.084914
C26	C29	1.528977
C26	H28	1.091670
C26	H27	1.089734
C29	C34	1.526386
C29	N31	1.495502
C29	H30	1.093200
N31	H32	1.098627
N31	H38	1.018141
N31	H33	1.017143
C34	O36	1.345625
C34	O35	1.193955
O36	H37	0.967658

Total SCF energy

	Value	Units
Total Energy	-1406.23395427	Eh
Nuclear Repulsion	1821.58497563	Eh
Electronic Energy	-3227.81892990	Eh
One Electron Energy	-5528.09788516	Eh
Two Electron Energy	2300.27895526	Eh
Potential Energy	-2806.87583102	Eh
Kinetic Energy	1400.64187675	Eh
Virial Ratio	2.00399251
Dispersion correction	-0.081401155	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.39204	-1.72193	1.67011
y	3.44444	-1.48454	1.95989
z	-4.66180	3.47188	-1.18992
μ [Debye]			7.21009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23395427	Eh
Final Single Point Energy	-1406.31999653
Nuclear Repulsion	1821.58497563	Eh
Zero point vibrational energy	0.3098335	Eh
Dispersion correction	-0.081401155	Eh


Total enthalpy	-1405.98701115	Eh
Final Gibbs free energy	-1406.05293032	Eh

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