/GSH GSH-H_tc_167_OptFreq

Title:	/GSH GSH-H_tc_167_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302680
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_tc_167_OptFreq
N	-1.057098	2.068699	-2.872428
H	-0.838399	2.049020	-3.859872
C	-2.268260	2.778822	-2.536624
H	-2.882758	2.237063	-1.815616
C	-3.084095	2.977987	-3.800826
O	-2.714154	2.670890	-4.901189
C	-0.345542	1.204978	-2.114951
C	-0.706914	1.091306	-0.614368
O	0.539652	0.517379	-2.600046
N	0.040007	-0.015397	-0.044700
H	-1.762202	0.813680	-0.541524
C	-0.516799	2.397758	0.160774
H	-0.368775	-0.921214	-0.194495
H	0.503599	2.752483	0.054752
H	-1.206943	3.146776	-0.217095
O	-4.254958	3.561902	-3.527361
H	-4.727410	3.693930	-4.360499
H	-2.074850	3.772843	-2.122279
S	-0.902026	2.076648	1.905512
H	-1.068943	3.357162	2.252557
C	1.402424	0.012860	0.004315
O	2.067998	1.026443	0.042306
C	2.096428	-1.345359	-0.044283
H	2.695044	-1.461517	0.861540
H	1.395972	-2.177438	-0.102233
C	2.997365	-1.279397	-1.278945
H	3.643923	-0.405093	-1.155613
H	2.382688	-1.102889	-2.167904
C	3.872980	-2.512348	-1.482426
H	4.449923	-2.748660	-0.587590
N	4.866118	-2.190214	-2.580772
H	4.364648	-1.987070	-3.448523
H	5.413148	-1.366686	-2.325253
C	3.059841	-3.739087	-1.873722
O	2.376044	-4.336517	-1.103422
O	3.193357	-4.021997	-3.185012
H	2.630199	-4.779103	-3.403154
H	5.500904	-2.966230	-2.772221

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	1.443590
N1	C7	1.351332
N1	H2	1.011564
C3	C5	1.517715
C3	H18	1.094151
C3	H4	1.091313
C5	O16	1.336660
C5	O6	1.200818
C7	C8	1.547663
C7	O9	1.221343
C8	C12	1.530949
C8	N10	1.451621
C8	H11	1.093625
N10	C21	1.363591
N10	H13	1.005010
C12	S19	1.815385
C12	H15	1.086329
C12	H14	1.085487
O16	H17	0.966830
S19	H20	1.337168
C21	C23	1.526028
C21	O22	1.213170
C23	C26	1.529846
C23	H24	1.091947
C23	H25	1.089198
C26	C29	1.525868
C26	H28	1.095094
C26	H27	1.094374
C29	C34	1.522891
C29	N31	1.515407
C29	H30	1.090614
N31	H32	1.022610
N31	H33	1.021142
N31	H38	1.020689
C34	O36	1.348090
C34	O35	1.190741
O36	H37	0.968474

Total SCF energy

	Value	Units
Total Energy	-1406.20829716	Eh
Nuclear Repulsion	1748.73994783	Eh
Electronic Energy	-3154.94824498	Eh
One Electron Energy	-5384.17798825	Eh
Two Electron Energy	2229.22974326	Eh
Potential Energy	-2806.82537001	Eh
Kinetic Energy	1400.61707286	Eh
Virial Ratio	2.00399197
Dispersion correction	-0.076386242	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.25945	-4.67303	4.58642
y	-2.48034	-0.87077	-3.35111
z	0.11735	-2.26383	-2.14648
μ [Debye]			15.43451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20829716	Eh
Final Single Point Energy	-1406.28886684
Nuclear Repulsion	1748.73994783	Eh
Zero point vibrational energy	0.31014533	Eh
Dispersion correction	-0.076386242	Eh


Total enthalpy	-1405.95370648	Eh
Final Gibbs free energy	-1406.02165196	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License