/GSH GSH-H_cc_154_OptFreq

Title:	/GSH GSH-H_cc_154_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303352
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_154_OptFreq
N	-3.067743	-0.044635	-0.254966
H	-3.839032	0.125085	-0.882958
C	-3.057230	0.708283	0.975641
H	-4.068437	0.761693	1.376745
C	-2.503545	2.116788	0.810883
O	-1.551815	2.391901	0.119509
C	-2.115246	-0.841069	-0.821619
C	-0.829630	-1.181727	-0.045952
O	-2.268797	-1.312502	-1.926501
N	0.017061	0.005167	0.014411
H	-0.354930	-1.901337	-0.707537
C	-1.090761	-1.879804	1.318720
H	-0.427909	0.925253	-0.026241
H	-2.161180	-1.953394	1.505300
H	-0.699083	-2.894678	1.279549
O	-3.163429	3.006465	1.546666
H	-2.738735	3.869660	1.441482
H	-2.437903	0.228755	1.735826
S	-0.291772	-0.982209	2.682056
H	-0.655659	-1.844089	3.638760
C	1.345734	0.008003	0.039617
O	1.951145	1.101308	0.057697
C	2.080984	-1.314337	0.016828
H	1.519292	-2.041100	0.601332
H	2.075193	-1.681241	-1.013945
C	3.509500	-1.297678	0.572979
H	3.837757	-2.334429	0.642828
H	3.508204	-0.901398	1.591954
C	4.582927	-0.561190	-0.235178
H	5.565593	-0.850018	0.146381
N	4.449410	0.919127	-0.091475
H	3.345889	1.115565	-0.044101
H	4.875075	1.241727	0.773222
C	4.584419	-0.972286	-1.704936
O	4.335667	-2.081941	-2.070043
O	4.937038	0.041997	-2.512665
H	4.964952	-0.279503	-3.425222
H	4.881342	1.407852	-0.873154

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	1.442702
N1	C7	1.364791
N1	H2	1.008992
C3	C5	1.522366
C3	H18	1.091510
C3	H4	1.089163
C5	O16	1.329793
C5	O6	1.208087
C7	C8	1.539648
C7	O9	1.211029
C8	C12	1.554937
C8	N10	1.459194
C8	H11	1.086680
N10	C21	1.328915
N10	H13	1.022844
C12	S19	1.817346
C12	H14	1.089047
C12	H15	1.088538
O16	H17	0.967747
S19	H20	1.338108
C21	C23	1.513174
C21	O22	1.249866
C23	C26	1.533049
C23	H25	1.094141
C23	H24	1.088727
C26	C29	1.532246
C26	H28	1.093320
C26	H27	1.089717
C29	C34	1.526169
C29	N31	1.493257
C29	H30	1.092997
N31	H32	1.121869
N31	H38	1.018057
N31	H33	1.016348
C34	O36	1.343702
C34	O35	1.194368
O36	H37	0.967937

Total SCF energy

	Value	Units
Total Energy	-1406.22980360	Eh
Nuclear Repulsion	1842.55996923	Eh
Electronic Energy	-3248.78977283	Eh
One Electron Energy	-5569.58368172	Eh
Two Electron Energy	2320.79390890	Eh
Potential Energy	-2806.85541891	Eh
Kinetic Energy	1400.62561530	Eh
Virial Ratio	2.00400120
Dispersion correction	-0.081091880	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.65790	-3.54921	3.10870
y	-4.37367	5.17209	0.79843
z	5.82456	-4.53342	1.29114
μ [Debye]			8.79349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2298036	Eh
Final Single Point Energy	-1406.31553647
Nuclear Repulsion	1842.55996923	Eh
Zero point vibrational energy	0.30957929	Eh
Dispersion correction	-0.081091880	Eh


Total enthalpy	-1405.98317815	Eh
Final Gibbs free energy	-1406.04903147	Eh

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