/GSH GSH-H_cc_235_OptFreq

Title:	/GSH GSH-H_cc_235_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303272
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_235_OptFreq
N	-1.217036	-2.909256	-1.942735
H	-1.104182	-3.234879	-2.890229
C	-2.054875	-3.668712	-1.037137
H	-2.806789	-3.061799	-0.537225
C	-1.216759	-4.341791	0.045143
O	-1.378012	-4.142927	1.228753
C	-0.619395	-1.682295	-1.708445
C	-0.994840	-0.965098	-0.406517
O	0.118460	-1.195117	-2.530458
N	-0.037590	0.028003	0.020124
H	-1.161707	-1.699061	0.385460
C	-2.361782	-0.276133	-0.629264
H	-0.348554	0.976026	-0.159406
H	-3.077330	-0.991791	-1.031441
H	-2.743001	0.060654	0.335716
O	-0.212407	-5.121713	-0.355513
H	-0.138432	-5.142528	-1.317461
H	-2.579823	-4.437606	-1.607757
S	-2.321695	1.206117	-1.659981
H	-1.704465	0.661731	-2.716568
C	1.346686	0.013070	0.046726
O	1.947957	1.059455	0.085503
C	2.139848	-1.289715	0.031989
H	2.270973	-1.543250	-1.022803
H	3.124313	-1.023711	0.416239
C	1.593024	-2.524947	0.740752
H	2.204871	-3.384459	0.452637
H	0.585628	-2.737152	0.402747
C	1.576389	-2.473117	2.271273
H	2.589528	-2.447171	2.671438
N	0.919330	-3.742295	2.765466
H	0.005848	-3.909004	2.284858
H	1.514172	-4.546364	2.566112
C	0.852455	-1.258912	2.842789
O	1.407418	-0.234495	3.084072
O	-0.458228	-1.507484	3.031218
H	-0.871353	-0.701608	3.373696
H	0.747530	-3.714651	3.770189

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	1.448743
N1	C7	1.384738
N1	H2	1.008222
C3	C5	1.525386
C3	H18	1.091960
C3	H4	1.087948
C5	O16	1.333239
C5	O6	1.210984
C7	C8	1.533084
C7	O9	1.207260
C8	C12	1.546874
C8	N10	1.443814
C8	H11	1.092600
N10	C21	1.384612
N10	H13	1.013744
C12	S19	1.805838
C12	H15	1.090844
C12	H14	1.089000
O16	H17	0.965013
S19	H20	1.339293
C21	C23	1.525310
C21	O22	1.207457
C23	C26	1.525503
C23	H24	1.092730
C23	H25	1.089760
C26	C29	1.531489
C26	H27	1.093676
C26	H28	1.083571
C29	C34	1.524797
C29	N31	1.512206
C29	H30	1.089613
N31	H32	1.045574
N31	H33	1.019856
N31	H38	1.019680
C34	O36	1.347287
C34	O35	1.189803
O36	H37	0.968194

Total SCF energy

	Value	Units
Total Energy	-1406.19057475	Eh
Nuclear Repulsion	1961.96207341	Eh
Electronic Energy	-3368.15264816	Eh
One Electron Energy	-5806.50797817	Eh
Two Electron Energy	2438.35533001	Eh
Potential Energy	-2806.80059073	Eh
Kinetic Energy	1400.61001597	Eh
Virial Ratio	2.00398438
Dispersion correction	-0.086008243	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06995	-0.53685	-0.60680
y	-11.33045	5.92679	-5.40366
z	1.69263	0.17926	1.87190
μ [Debye]			14.61737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19057475	Eh
Final Single Point Energy	-1406.28177231
Nuclear Repulsion	1961.96207341	Eh
Zero point vibrational energy	0.31049971	Eh
Dispersion correction	-0.086008243	Eh


Total enthalpy	-1405.94700358	Eh
Final Gibbs free energy	-1406.01278622	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License