/GSH GSH-H_ct_166_OptFreq

Title:	/GSH GSH-H_ct_166_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302968
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_166_OptFreq
N	-0.424612	-3.291607	1.185836
H	-0.425832	-3.613481	0.227747
C	-0.076601	-4.230581	2.244602
H	-0.761278	-4.104280	3.085652
C	1.358906	-4.014745	2.720493
O	2.274071	-4.760847	2.428726
C	-0.532380	-1.971402	1.418716
C	-0.978978	-1.049532	0.278689
O	-0.312571	-1.482765	2.526743
N	0.006049	-0.014184	-0.000671
H	-1.814775	-0.521055	0.748023
C	-1.575226	-1.697759	-0.976049
H	-0.342732	0.931447	0.047713
H	-2.394773	-2.360469	-0.690561
H	-2.006126	-0.907524	-1.589245
O	1.582293	-2.934766	3.446628
H	0.794026	-2.324335	3.376269
H	-0.162147	-5.242126	1.857480
S	-0.480816	-2.702894	-2.006819
H	0.376549	-1.728269	-2.330527
C	1.378874	-0.020708	0.036196
O	1.991113	1.025697	0.058271
C	2.149068	-1.331487	-0.016331
H	1.516641	-2.211294	0.065443
H	2.611146	-1.364916	-1.006042
C	3.236857	-1.342626	1.057486
H	2.763566	-1.314367	2.039751
H	3.844407	-0.442354	0.963830
C	4.111177	-2.603826	0.967355
H	3.570964	-3.406721	0.461039
N	4.470183	-3.143073	2.318012
H	5.419094	-3.531683	2.267136
H	4.469236	-2.409031	3.024446
C	5.428207	-2.400573	0.228049
O	6.487255	-2.726852	0.695984
O	5.242327	-1.851548	-0.964163
H	6.099464	-1.743126	-1.401842
H	3.764804	-3.866856	2.587528

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	1.457316
N1	C7	1.344912
N1	H2	1.010712
C3	C5	1.527658
C3	H4	1.091833
C3	H18	1.086464
C5	O16	1.320427
C5	O6	1.216274
C7	C8	1.532630
C7	O9	1.230775
C8	C12	1.532996
C8	N10	1.456113
C8	H11	1.094586
N10	C21	1.373335
N10	H13	1.009063
C12	S19	1.808457
C12	H14	1.091946
C12	H15	1.089108
O16	H17	0.999470
S19	H20	1.337817
C21	C23	1.521216
C21	O22	1.212554
C23	C26	1.528559
C23	H25	1.092777
C23	H24	1.086605
C26	C29	1.537265
C26	H27	1.090710
C26	H28	1.090128
C29	C34	1.523960
C29	N31	1.497981
C29	H30	1.092166
N31	H38	1.045973
N31	H32	1.026664
N31	H33	1.018758
C34	O36	1.325651
C34	O35	1.202915
O36	H37	0.968505

Total SCF energy

	Value	Units
Total Energy	-1406.23093593	Eh
Nuclear Repulsion	1913.09716139	Eh
Electronic Energy	-3319.32809731	Eh
One Electron Energy	-5708.52989797	Eh
Two Electron Energy	2389.20180065	Eh
Potential Energy	-2806.87055690	Eh
Kinetic Energy	1400.63962097	Eh
Virial Ratio	2.00399197
Dispersion correction	-0.084192579	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.64317	2.94415	0.30098
y	-0.99793	-0.37928	-1.37720
z	0.69123	-0.28941	0.40182
μ [Debye]			3.72591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23093593	Eh
Final Single Point Energy	-1406.32025794
Nuclear Repulsion	1913.09716139	Eh
Zero point vibrational energy	0.31172297	Eh
Dispersion correction	-0.084192579	Eh


Total enthalpy	-1405.98575985	Eh
Final Gibbs free energy	-1406.05040001	Eh

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