/GSH GSH-H_ct_295_OptFreq

Title:	/GSH GSH-H_ct_295_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302846
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_295_OptFreq
N	-0.282265	-1.581333	2.373109
H	0.057100	-0.637760	2.436851
C	-0.267707	-2.436855	3.529432
H	0.089596	-1.868152	4.389850
C	0.660152	-3.622386	3.349859
O	1.747891	-3.575094	2.800480
C	-0.743685	-2.088413	1.201026
C	-0.975592	-1.078241	0.075724
O	-1.038263	-3.263896	1.094654
N	0.018270	-0.015159	0.022600
H	-1.889027	-0.567863	0.404160
C	-1.360671	-1.732718	-1.253563
H	-0.345054	0.922302	-0.056946
H	-2.281944	-2.293190	-1.103638
H	-1.573359	-0.938954	-1.970595
O	0.192131	-4.720773	3.907018
H	0.825519	-5.441379	3.782152
H	-1.264547	-2.816906	3.753067
S	-0.160506	-2.809154	-2.064930
H	-0.261414	-3.820555	-1.195895
C	1.383037	-0.013772	-0.001342
O	1.977519	1.051761	-0.018329
C	2.153116	-1.323313	-0.014914
H	1.983248	-1.781421	-0.988856
H	1.739812	-2.031103	0.705311
C	3.651771	-1.089021	0.170958
H	3.952189	-0.220270	-0.413503
H	4.209177	-1.947119	-0.215655
C	4.117879	-0.845895	1.609318
H	5.180730	-0.605111	1.619867
N	3.930620	-2.092563	2.422643
H	2.931211	-2.402281	2.497348
H	4.445002	-2.867399	2.005743
C	3.339318	0.256263	2.313253
O	2.345878	0.023547	2.958923
O	3.904947	1.433975	2.141085
H	3.316885	2.129551	2.468481
H	4.266863	-1.968375	3.376733

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	1.438476
N1	C7	1.357872
N1	H2	1.004769
C3	C5	1.516131
C3	H4	1.091516
C3	H18	1.090019
C5	O16	1.317545
C5	O6	1.219520
C7	C8	1.529880
C7	O9	1.216491
C8	C12	1.530892
C8	N10	1.456272
C8	H11	1.096686
N10	C21	1.364978
N10	H13	1.008546
C12	S19	1.804834
C12	H15	1.090611
C12	H14	1.088738
O16	H17	0.967494
S19	H20	1.337287
C21	C23	1.519244
C21	O22	1.220270
C23	C26	1.528204
C23	H25	1.091105
C23	H24	1.089624
C26	C29	1.531420
C26	H28	1.093848
C26	H27	1.089300
C29	C34	1.521984
C29	N31	1.500248
C29	H30	1.089835
N31	H32	1.048964
N31	H38	1.019201
N31	H33	1.019198
C34	O36	1.317795
C34	O35	1.207464
O36	H37	0.967900

Total SCF energy

	Value	Units
Total Energy	-1406.23569402	Eh
Nuclear Repulsion	1956.84610992	Eh
Electronic Energy	-3363.08180393	Eh
One Electron Energy	-5798.05040973	Eh
Two Electron Energy	2434.96860579	Eh
Potential Energy	-2806.90356947	Eh
Kinetic Energy	1400.66787545	Eh
Virial Ratio	2.00397512
Dispersion correction	-0.084107452	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.08421	-1.52988	2.55433
y	-0.81062	0.54157	-0.26905
z	0.58327	1.86625	2.44952
μ [Debye]			9.02146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23569402	Eh
Final Single Point Energy	-1406.32545627
Nuclear Repulsion	1956.84610992	Eh
Zero point vibrational energy	0.3110828	Eh
Dispersion correction	-0.084107452	Eh


Total enthalpy	-1405.99056534	Eh
Final Gibbs free energy	-1406.0556152	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License