/GSH GSH-H_tt_064_OptFreq

Title:	/GSH GSH-H_tt_064_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302415
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_tt_064_OptFreq
N	-1.145671	2.528217	2.367888
H	-1.770826	3.058352	1.787094
C	-0.978669	2.903070	3.757154
H	0.057558	3.158880	3.973713
C	-1.383116	1.819061	4.745368
O	-0.848426	1.662004	5.803979
C	-0.506293	1.460431	1.870490
C	-0.772923	1.142169	0.386761
O	0.238305	0.777489	2.569689
N	0.030187	0.016602	-0.024650
H	-0.471541	2.018128	-0.193162
C	-2.252815	0.845541	0.122936
H	-0.408291	-0.888064	0.071908
H	-2.877111	1.693948	0.397587
H	-2.392826	0.676643	-0.945010
O	-2.440932	1.097754	4.323332
H	-2.666574	0.484819	5.036547
H	-1.595112	3.780439	3.956399
S	-2.848674	-0.652660	0.942633
H	-2.731421	-0.199256	2.198067
C	1.372489	0.091637	0.007512
O	1.961202	1.169356	0.106681
C	2.120889	-1.224619	0.018800
H	1.549989	-1.993184	-0.504141
H	3.062430	-1.087898	-0.514868
C	2.360425	-1.697929	1.463751
H	2.714875	-2.728079	1.440905
H	1.419038	-1.693441	2.017650
C	3.397118	-0.909975	2.269761
H	3.488262	-1.370726	3.256268
N	3.006771	0.515724	2.476393
H	2.907361	0.979696	1.546735
H	2.072467	0.593315	2.902917
C	4.793252	-0.879781	1.656445
O	5.440626	0.127398	1.570931
O	5.189499	-2.090674	1.272791
H	6.094190	-2.028455	0.933542
H	3.714685	1.008676	3.016972

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	1.448608
N1	C7	1.340289
N1	H2	1.004581
C3	C5	1.521585
C3	H18	1.090631
C3	H4	1.089084
C5	O16	1.348100
C5	O6	1.196335
C7	C8	1.540725
C7	O9	1.228705
C8	C12	1.532212
C8	N10	1.442618
C8	H11	1.092907
N10	C21	1.344782
N10	H13	1.009954
C12	S19	1.808745
C12	H15	1.090247
C12	H14	1.088565
O16	H17	0.967098
S19	H20	1.339940
C21	C23	1.514186
C21	O22	1.232029
C23	C26	1.539248
C23	H24	1.090911
C23	H25	1.090868
C26	C29	1.531423
C26	H28	1.092261
C26	H27	1.089663
C29	C34	1.525208
C29	N31	1.492543
C29	H30	1.092609
N31	H32	1.043751
N31	H33	1.029984
N31	H38	1.018022
C34	O36	1.330588
C34	O35	1.200340
O36	H37	0.968208

Total SCF energy

	Value	Units
Total Energy	-1406.25652143	Eh
Nuclear Repulsion	1877.84512381	Eh
Electronic Energy	-3284.10164524	Eh
One Electron Energy	-5639.40240472	Eh
Two Electron Energy	2355.30075948	Eh
Potential Energy	-2806.93655670	Eh
Kinetic Energy	1400.68003527	Eh
Virial Ratio	2.00398127
Dispersion correction	-0.081713677	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.75787	-0.06078	0.69709
y	-1.06841	0.70497	-0.36344
z	-2.87377	2.52187	-0.35190
μ [Debye]			2.18928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25652143	Eh
Final Single Point Energy	-1406.34362153
Nuclear Repulsion	1877.84512381	Eh
Zero point vibrational energy	0.31129477	Eh
Dispersion correction	-0.081713677	Eh


Total enthalpy	-1406.00820975	Eh
Final Gibbs free energy	-1406.07360349	Eh

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