/GSH GSH-H_cc_003_OptFreq

Title:	/GSH GSH-H_cc_003_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303502
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_003_OptFreq
N	-0.745140	-0.628133	-3.007113
H	-0.427070	-0.998826	-3.889004
C	-1.372561	0.680887	-3.019792
H	-1.450005	0.992827	-4.061856
C	-0.574430	1.742641	-2.276439
O	-1.067668	2.510008	-1.494143
C	-0.527359	-1.450387	-1.975786
C	-0.874218	-1.063149	-0.519257
O	0.022181	-2.542878	-2.180981
N	0.000855	-0.013182	-0.026283
H	-0.700924	-1.987594	0.031242
C	-2.324902	-0.646925	-0.264033
H	-0.384669	0.919458	0.028463
H	-2.502171	-0.724530	0.807614
H	-2.490113	0.388746	-0.557680
O	0.725586	1.702143	-2.582013
H	1.195961	2.322601	-2.004565
H	-2.381296	0.644929	-2.616113
S	-3.433891	-1.758724	-1.168242
H	-4.572307	-1.279055	-0.657643
C	1.366572	-0.042704	0.057874
O	2.014264	0.979767	0.148922
C	2.055892	-1.396633	0.044619
H	2.696431	-1.418479	0.928338
H	1.338577	-2.211004	0.138359
C	2.907516	-1.532758	-1.222986
H	3.772948	-0.874719	-1.153652
H	2.345545	-1.224506	-2.106676
C	3.404852	-2.960809	-1.450067
H	4.054942	-2.994815	-2.324060
N	2.258391	-3.907247	-1.666583
H	2.209051	-4.512513	-0.835314
H	1.346588	-3.398618	-1.801821
C	4.163624	-3.501151	-0.241541
O	3.743458	-4.412900	0.424022
O	5.285790	-2.834513	-0.028698
H	5.732008	-3.193542	0.752490
H	2.409273	-4.505637	-2.475255

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	1.451672
N1	C7	1.336849
N1	H2	1.008124
C3	C5	1.522139
C3	H4	1.090505
C3	H18	1.087104
C5	O16	1.336060
C5	O6	1.201717
C7	C8	1.546526
C7	O9	1.240014
C8	C12	1.530642
C8	N10	1.452999
C8	H11	1.089807
N10	C21	1.368626
N10	H13	1.010665
C12	S19	1.812056
C12	H15	1.089099
C12	H14	1.088978
O16	H17	0.969364
S19	H20	1.336707
C21	C23	1.519362
C21	O22	1.213772
C23	C26	1.533172
C23	H24	1.091662
C23	H25	1.089279
C26	C29	1.529130
C26	H28	1.091668
C26	H27	1.089401
C29	C34	1.525857
C29	N31	1.502330
C29	H30	1.089788
N31	H33	1.052795
N31	H32	1.029461
N31	H38	1.017245
C34	O36	1.322484
C34	O35	1.204492
O36	H37	0.968642

Total SCF energy

	Value	Units
Total Energy	-1406.22528341	Eh
Nuclear Repulsion	1904.81827721	Eh
Electronic Energy	-3311.04356063	Eh
One Electron Energy	-5692.75731108	Eh
Two Electron Energy	2381.71375045	Eh
Potential Energy	-2806.87080599	Eh
Kinetic Energy	1400.64552258	Eh
Virial Ratio	2.00398371
Dispersion correction	-0.084268886	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.04484	0.54883	1.59367
y	-3.90005	1.32230	-2.57775
z	-1.42476	0.13662	-1.28813
μ [Debye]			8.37014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22528341	Eh
Final Single Point Energy	-1406.31520986
Nuclear Repulsion	1904.81827721	Eh
Zero point vibrational energy	0.311271	Eh
Dispersion correction	-0.084268886	Eh


Total enthalpy	-1405.97978805	Eh
Final Gibbs free energy	-1406.04524529	Eh

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