/GSH GSH-H_tc_227_OptFreq

Title:	/GSH GSH-H_tc_227_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302622
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_227_OptFreq
N	-0.042507	1.435887	-2.702423
H	0.232055	1.048311	-3.594803
C	0.486422	2.752391	-2.450104
H	0.008911	3.499945	-3.086090
C	1.984889	2.779237	-2.702700
O	2.652547	1.827963	-3.050885
C	-0.266666	0.450991	-1.807187
C	-0.915073	0.641540	-0.412200
O	-0.022005	-0.716164	-2.122343
N	-0.111550	-0.166332	0.506161
H	-1.866986	0.117191	-0.531772
C	-1.231177	2.012724	0.182371
H	-0.461783	-1.088606	0.703477
H	-1.671874	1.843638	1.163961
H	-0.327065	2.592259	0.355757
O	2.482073	3.990800	-2.510414
H	3.432363	3.981472	-2.691200
H	0.334093	3.056710	-1.422009
S	-2.356812	3.022669	-0.808204
H	-3.463151	2.308721	-0.572684
C	1.236485	-0.034343	0.396273
O	1.727035	0.991325	-0.058015
C	2.057957	-1.264880	0.727621
H	2.060642	-1.415210	1.809897
H	1.528506	-2.125980	0.309184
C	3.508705	-1.241315	0.227544
H	3.863696	-2.273947	0.184364
H	4.150496	-0.726311	0.941965
C	3.782235	-0.537903	-1.112067
H	3.708202	0.534059	-0.966351
N	2.816008	-0.860819	-2.217490
H	1.834368	-0.987800	-1.921941
H	2.780358	-0.044987	-2.846858
C	5.208511	-0.845913	-1.543828
O	6.160300	-0.485041	-0.921387
O	5.262637	-1.586935	-2.669353
H	6.191178	-1.764711	-2.875865
H	3.114272	-1.680667	-2.744120

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	1.441046
N1	C7	1.349709
N1	H2	1.010911
C3	C5	1.519845
C3	H4	1.091482
C3	H18	1.082956
C5	O16	1.323651
C5	O6	1.213228
C7	C8	1.550074
C7	O9	1.233464
C8	C12	1.527607
C8	N10	1.463453
C8	H11	1.093333
N10	C21	1.358932
N10	H13	1.006075
C12	S19	1.807839
C12	H14	1.089184
C12	H15	1.087815
O16	H17	0.967379
S19	H20	1.337601
C21	C23	1.516189
C21	O22	1.224341
C23	C26	1.534699
C23	H25	1.094030
C23	H24	1.092670
C26	C29	1.537584
C26	H27	1.092800
C26	H28	1.089735
C29	C34	1.521693
C29	N31	1.503273
C29	H30	1.084351
N31	H32	1.033001
N31	H33	1.030998
N31	H38	1.019044
C34	O36	1.348647
C34	O35	1.193132
O36	H37	0.967698

Total SCF energy

	Value	Units
Total Energy	-1406.23178212	Eh
Nuclear Repulsion	1915.36439672	Eh
Electronic Energy	-3321.59617884	Eh
One Electron Energy	-5713.96334662	Eh
Two Electron Energy	2392.36716778	Eh
Potential Energy	-2807.71554384	Eh
Kinetic Energy	1401.48376172	Eh
Virial Ratio	2.00338785
Dispersion correction	-0.084235385	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.62824	2.13688	0.50863
y	-6.25876	4.58637	-1.67239
z	4.54739	-4.99769	-0.45030
μ [Debye]			4.58819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23178212	Eh
Final Single Point Energy	-1406.3182172
Nuclear Repulsion	1915.36439672	Eh
Zero point vibrational energy	0.3111255	Eh
Dispersion correction	-0.084235385	Eh


Total enthalpy	-1405.98206805	Eh
Final Gibbs free energy	-1406.05218114	Eh

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