/GSH GSH-H_ct_072_OptFreq

Title:	/GSH GSH-H_ct_072_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303061
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_072_OptFreq
N	-1.318805	-2.201113	-1.907792
H	-1.835991	-1.347007	-2.088134
C	-1.315732	-3.240446	-2.930974
H	-1.524260	-2.779130	-3.892135
C	-2.374826	-4.326604	-2.694059
O	-3.215290	-4.584377	-3.500821
C	-0.791745	-2.362375	-0.701833
C	-0.876570	-1.173058	0.286754
O	-0.253325	-3.433453	-0.352021
N	0.009783	-0.061214	-0.042008
H	-0.599402	-1.613708	1.249271
C	-2.310654	-0.656583	0.458437
H	-0.372770	0.871903	0.012319
H	-2.989705	-1.504451	0.535982
H	-2.361680	-0.088836	1.386976
O	-2.281730	-4.971114	-1.519611
H	-1.514622	-4.652415	-1.017135
H	-0.327766	-3.704623	-2.964967
S	-2.821352	0.415061	-0.926048
H	-4.138060	0.251820	-0.762927
C	1.386814	-0.104830	-0.029030
O	2.081464	0.881228	-0.035550
C	1.919332	-1.518055	-0.074858
H	1.340351	-2.093328	0.644359
H	1.654235	-1.900386	-1.066128
C	3.395370	-1.748738	0.169259
H	3.657483	-1.578401	1.216505
H	4.020184	-1.085022	-0.427315
C	3.714098	-3.192348	-0.239912
H	3.655964	-3.289096	-1.325570
N	2.680899	-4.157719	0.313401
H	2.686699	-4.140856	1.334294
H	1.721664	-3.929023	-0.002815
C	5.117408	-3.604544	0.187672
O	6.088443	-3.015699	-0.166875
O	5.100561	-4.679833	1.000087
H	6.010975	-4.896888	1.250149
H	2.901242	-5.115652	0.040374

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	1.458466
N1	C7	1.325947
N1	H2	1.014644
C3	C5	1.535431
C3	H18	1.092105
C3	H4	1.086336
C5	O16	1.342903
C5	O6	1.193185
C7	C8	1.548862
C7	O9	1.248788
C8	C12	1.533890
C8	N10	1.459419
C8	H11	1.094273
N10	C21	1.377783
N10	H13	1.009953
C12	S19	1.823741
C12	H15	1.089553
C12	H14	1.089038
O16	H17	0.970827
S19	H20	1.336778
C21	C23	1.510920
C21	O22	1.206189
C23	C26	1.513769
C23	H25	1.095020
C23	H24	1.087856
C26	C29	1.533955
C26	H27	1.092905
C26	H28	1.089409
C29	C34	1.523815
C29	N31	1.518419
C29	H30	1.091510
N31	H33	1.035580
N31	H32	1.021049
N31	H38	1.020162
C34	O36	1.347794
C34	O35	1.189685
O36	H37	0.968761

Total SCF energy

	Value	Units
Total Energy	-1406.20101616	Eh
Nuclear Repulsion	1812.37245111	Eh
Electronic Energy	-3218.57346727	Eh
One Electron Energy	-5506.82629564	Eh
Two Electron Energy	2288.25282837	Eh
Potential Energy	-2806.81115576	Eh
Kinetic Energy	1400.61013960	Eh
Virial Ratio	2.00399174
Dispersion correction	-0.079981537	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.88298	-0.48024	2.40274
y	-1.80300	0.06742	-1.73558
z	5.36359	-3.12376	2.23983
μ [Debye]			9.44311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20101616	Eh
Final Single Point Energy	-1406.28702318
Nuclear Repulsion	1812.37245111	Eh
Zero point vibrational energy	0.31111791	Eh
Dispersion correction	-0.079981537	Eh


Total enthalpy	-1405.95113294	Eh
Final Gibbs free energy	-1406.01735754	Eh

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