/GSH GSH-H_ct_217_OptFreq

Title:	/GSH GSH-H_ct_217_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302921
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_217_OptFreq
N	-0.722662	-3.450681	1.127046
H	-1.042004	-3.758046	0.223539
C	-0.250747	-4.450602	2.059913
H	-0.329636	-4.071937	3.076665
C	1.187965	-4.900191	1.856543
O	1.814393	-5.504620	2.676884
C	-0.359534	-2.161241	1.293227
C	-0.910224	-1.150020	0.266920
O	0.304406	-1.771570	2.235641
N	0.018495	-0.044650	0.074751
H	-1.760279	-0.713801	0.800942
C	-1.486420	-1.686390	-1.045534
H	-0.375715	0.882820	0.130806
H	-2.340576	-2.327090	-0.823081
H	-1.851916	-0.835977	-1.619342
O	1.673687	-4.586273	0.633078
H	2.546102	-4.997563	0.564597
H	-0.878568	-5.339328	1.981695
S	-0.259080	-2.586884	-2.036033
H	-0.999128	-2.667953	-3.146359
C	1.352714	-0.032078	0.039185
O	1.933594	1.073135	0.049733
C	2.170483	-1.297321	-0.043443
H	1.562429	-2.193040	-0.047904
H	2.661595	-1.275700	-1.019915
C	3.198692	-1.410405	1.095403
H	3.452593	-2.461674	1.217647
H	2.752877	-1.089339	2.038336
C	4.520335	-0.678241	0.866771
H	5.206895	-0.915626	1.683339
N	4.335541	0.807434	0.842153
H	3.345767	1.019742	0.402173
H	4.330638	1.185391	1.786491
C	5.213576	-1.162537	-0.404891
O	5.184558	-2.299475	-0.769188
O	5.880763	-0.174791	-1.027475
H	6.338720	-0.542855	-1.796530
H	5.078052	1.260712	0.312388

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	1.446647
N1	C7	1.349864
N1	H2	1.006368
C3	C5	1.520981
C3	H18	1.090922
C3	H4	1.087840
C5	O16	1.353269
C5	O6	1.196121
C7	C8	1.542444
C7	O9	1.216883
C8	C12	1.530435
C8	N10	1.456465
C8	H11	1.094559
N10	C21	1.334752
N10	H13	1.009329
C12	S19	1.816134
C12	H14	1.090671
C12	H15	1.089057
O16	H17	0.966932
S19	H20	1.336812
C21	C23	1.508779
C21	O22	1.248611
C23	C26	1.538497
C23	H25	1.093232
C23	H24	1.082618
C26	C29	1.528096
C26	H28	1.091310
C26	H27	1.088382
C29	C34	1.527171
C29	N31	1.497326
C29	H30	1.092932
N31	H32	1.103771
N31	H38	1.018545
N31	H33	1.017177
C34	O36	1.344764
C34	O35	1.194229
O36	H37	0.967802

Total SCF energy

	Value	Units
Total Energy	-1406.23501632	Eh
Nuclear Repulsion	1894.90843615	Eh
Electronic Energy	-3301.14345247	Eh
One Electron Energy	-5674.04148733	Eh
Two Electron Energy	2372.89803486	Eh
Potential Energy	-2806.89233385	Eh
Kinetic Energy	1400.65731753	Eh
Virial Ratio	2.00398220
Dispersion correction	-0.082669668	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.06867	2.95101	0.88235
y	5.22300	-2.63240	2.59060
z	-0.06623	-0.79722	-0.86345
μ [Debye]			7.29425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23501632	Eh
Final Single Point Energy	-1406.32265485
Nuclear Repulsion	1894.90843615	Eh
Zero point vibrational energy	0.30986219	Eh
Dispersion correction	-0.082669668	Eh


Total enthalpy	-1405.98904548	Eh
Final Gibbs free energy	-1406.05468242	Eh

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