/GSH GSH-H_cc_138_OptFreq

Title:	/GSH GSH-H_cc_138_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303367
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_138_OptFreq
N	-1.810273	-1.344754	-2.174706
H	-2.153592	-2.053326	-2.806681
C	-1.279185	-0.158865	-2.798501
H	-1.823990	0.024538	-3.725154
C	0.198336	-0.287464	-3.116604
O	0.876622	-1.227106	-2.781629
C	-1.426697	-1.907019	-0.991702
C	-0.905572	-1.062489	0.188580
O	-1.628531	-3.079359	-0.753973
N	0.001523	0.048277	-0.060871
H	-0.400838	-1.798355	0.811981
C	-2.112332	-0.560606	0.998347
H	-0.420393	0.969935	-0.068069
H	-2.799973	-1.393004	1.135008
H	-1.778747	-0.228495	1.979556
O	0.661154	0.773531	-3.773415
H	1.618924	0.664947	-3.887290
H	-1.430865	0.728693	-2.184472
S	-2.987355	0.812963	0.187302
H	-2.849661	1.704799	1.172811
C	1.332778	0.030780	-0.067163
O	1.966805	1.106882	-0.068346
C	2.081543	-1.284079	-0.013472
H	2.354758	-1.433706	1.038442
H	1.431813	-2.113515	-0.283037
C	3.323855	-1.386937	-0.922574
H	2.992302	-1.531023	-1.949487
H	3.857388	-2.291962	-0.627811
C	4.324292	-0.225477	-0.946752
H	5.318110	-0.611446	-1.187082
N	4.402927	0.474845	0.374008
H	3.410978	0.888428	0.458950
H	4.613966	-0.167560	1.133255
C	4.024124	0.828709	-2.016146
O	3.469274	0.598384	-3.050200
O	4.544704	2.015799	-1.679323
H	4.370953	2.651996	-2.387229
H	5.090580	1.225600	0.361601

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	1.441356
N1	C7	1.364834
N1	H2	1.009621
C3	C5	1.516837
C3	H4	1.090475
C3	H18	1.089861
C5	O16	1.330906
C5	O6	1.206320
C7	C8	1.542034
C7	O9	1.213109
C8	C12	1.537491
C8	N10	1.455626
C8	H11	1.088524
N10	C21	1.331385
N10	H13	1.013666
C12	S19	1.819382
C12	H14	1.088307
C12	H15	1.088277
O16	H17	0.970609
S19	H20	1.336248
C21	C23	1.514063
C21	O22	1.248994
C23	C26	1.542850
C23	H24	1.097068
C23	H25	1.087556
C26	C29	1.533117
C26	H28	1.091152
C26	H27	1.088687
C29	C34	1.531343
C29	N31	1.497011
C29	H30	1.092888
N31	H32	1.078067
N31	H38	1.018162
N31	H33	1.016699
C34	O36	1.339267
C34	O35	1.195900
O36	H37	0.967506

Total SCF energy

	Value	Units
Total Energy	-1406.22691607	Eh
Nuclear Repulsion	1940.33953239	Eh
Electronic Energy	-3346.56644846	Eh
One Electron Energy	-5764.69689071	Eh
Two Electron Energy	2418.13044225	Eh
Potential Energy	-2806.87339847	Eh
Kinetic Energy	1400.64648241	Eh
Virial Ratio	2.00398418
Dispersion correction	-0.084730636	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.38526	-3.20580	4.17946
y	-1.22267	2.73585	1.51318
z	8.24401	-6.24412	1.99990
μ [Debye]			12.38906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22691607	Eh
Final Single Point Energy	-1406.31711315
Nuclear Repulsion	1940.33953239	Eh
Zero point vibrational energy	0.31083566	Eh
Dispersion correction	-0.084730636	Eh


Total enthalpy	-1405.98336851	Eh
Final Gibbs free energy	-1406.04828553	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License