/GSH GSH-H_ct_066_OptFreq

Title:	/GSH GSH-H_ct_066_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303067
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_066_OptFreq
N	-1.517813	-1.772057	2.864254
H	-2.221489	-2.292953	2.371157
C	-1.258763	-2.114754	4.241987
H	-1.030255	-1.219684	4.821483
C	-0.083250	-3.074885	4.362868
O	0.592223	-3.455615	3.442895
C	-0.635855	-1.040319	2.162944
C	-0.867213	-0.979501	0.637491
O	0.296125	-0.456219	2.705297
N	-0.011951	0.024762	0.042656
H	-1.886056	-0.615520	0.481074
C	-0.810138	-2.399069	0.038891
H	-0.385315	0.962095	0.090627
H	0.065571	-2.944965	0.389091
H	-1.672717	-2.959340	0.397901
O	0.102132	-3.431463	5.635492
H	0.840338	-4.054366	5.678254
H	-2.143965	-2.573660	4.680756
S	-0.768268	-2.468154	-1.761444
H	-1.888920	-1.769536	-1.978946
C	1.344332	0.063368	-0.019353
O	1.914412	1.153911	-0.015462
C	2.180188	-1.197694	-0.137846
H	1.627275	-1.991830	-0.629778
H	2.996502	-0.921457	-0.807327
C	2.754969	-1.725105	1.183340
H	3.376178	-2.591526	0.955512
H	1.967054	-2.075794	1.849011
C	3.648017	-0.761393	1.967895
H	3.989020	-1.276269	2.869322
N	2.917845	0.467548	2.408676
H	2.737658	1.055993	1.572230
H	1.992633	0.216769	2.789002
C	4.895402	-0.268456	1.241302
O	5.267440	0.870593	1.300972
O	5.514541	-1.252926	0.593188
H	6.319381	-0.896945	0.189761
H	3.470384	1.007652	3.070211

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	1.443155
N1	C7	1.343550
N1	H2	1.004807
C3	C5	1.522595
C3	H4	1.090496
C3	H18	1.089356
C5	O16	1.334573
C5	O6	1.203150
C7	C8	1.544096
C7	O9	1.226339
C8	C12	1.541672
C8	N10	1.447013
C8	H11	1.093156
N10	C21	1.358249
N10	H13	1.010097
C12	S19	1.802146
C12	H14	1.089729
C12	H15	1.089419
O16	H17	0.966843
S19	H20	1.338370
C21	C23	1.517555
C21	O22	1.230565
C23	C26	1.534297
C23	H25	1.091275
C23	H24	1.085524
C26	C29	1.530295
C26	H27	1.090180
C26	H28	1.089454
C29	C34	1.525416
C29	N31	1.495906
C29	H30	1.092681
N31	H32	1.038449
N31	H33	1.031288
N31	H38	1.017173
C34	O36	1.331377
C34	O35	1.199752
O36	H37	0.968113

Total SCF energy

	Value	Units
Total Energy	-1406.24274413	Eh
Nuclear Repulsion	1896.65182643	Eh
Electronic Energy	-3302.89457056	Eh
One Electron Energy	-5677.23188674	Eh
Two Electron Energy	2374.33731619	Eh
Potential Energy	-2806.92648060	Eh
Kinetic Energy	1400.68373647	Eh
Virial Ratio	2.00396878
Dispersion correction	-0.082917532	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88533	2.42387	-0.46146
y	-2.00514	1.56869	-0.43646
z	2.31858	-0.52301	1.79557
μ [Debye]			4.84111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24274413	Eh
Final Single Point Energy	-1406.33031612
Nuclear Repulsion	1896.65182643	Eh
Zero point vibrational energy	0.3115302	Eh
Dispersion correction	-0.082917532	Eh


Total enthalpy	-1405.99490905	Eh
Final Gibbs free energy	-1406.06059495	Eh

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