/GSH GSH-H_ct_055_OptFreq

Title:	/GSH GSH-H_ct_055_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303078
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_055_OptFreq
N	-1.770267	-2.208778	1.754738
H	-2.335634	-1.398044	1.936147
C	-1.868478	-3.357083	2.639329
H	-2.143757	-4.248156	2.077408
C	-0.555738	-3.657553	3.343784
O	-0.014557	-4.737519	3.320664
C	-0.935350	-2.225629	0.701760
C	-1.004667	-1.012312	-0.230935
O	-0.202644	-3.194497	0.501672
N	0.029463	-0.020123	0.021173
H	-1.932864	-0.497733	0.031175
C	-1.188357	-1.431357	-1.703630
H	-0.292868	0.935559	-0.017076
H	-1.905070	-2.253247	-1.750634
H	-1.632644	-0.595060	-2.241527
O	-0.047495	-2.596597	3.969154
H	0.789887	-2.862937	4.388767
H	-2.632392	-3.152056	3.389285
S	0.268356	-1.977431	-2.615865
H	0.706357	-0.762405	-2.964285
C	1.410202	-0.049501	-0.005751
O	2.020810	0.997334	-0.021041
C	2.158553	-1.362679	0.125829
H	1.602783	-2.179827	-0.319316
H	3.090715	-1.235809	-0.424966
C	2.458301	-1.597189	1.608027
H	1.547851	-1.526190	2.209755
H	3.136541	-0.819701	1.964516
C	3.113891	-2.955235	1.876975
H	3.976892	-3.102617	1.229385
N	2.142604	-4.076042	1.643115
H	1.701528	-4.379774	2.529490
H	1.345725	-3.783220	1.042574
C	3.529737	-2.995357	3.340086
O	2.777753	-3.340933	4.218935
O	4.761416	-2.551180	3.516468
H	4.962416	-2.519663	4.463883
H	2.588803	-4.888626	1.223346

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	1.452842
N1	C7	1.343924
N1	H2	1.004907
C3	C5	1.519811
C3	H18	1.089970
C3	H4	1.088827
C5	O16	1.332301
C5	O6	1.208196
C7	C8	1.531947
C7	O9	1.231096
C8	C12	1.542132
C8	N10	1.455137
C8	H11	1.093180
N10	C21	1.381314
N10	H13	1.009301
C12	S19	1.803436
C12	H14	1.091508
C12	H15	1.089090
O16	H17	0.973766
S19	H20	1.337733
C21	C23	1.517161
C21	O22	1.211998
C23	C26	1.530279
C23	H25	1.090136
C23	H24	1.083866
C26	C29	1.531803
C26	H27	1.093635
C26	H28	1.091596
C29	C34	1.521588
C29	N31	1.501432
C29	H30	1.088974
N31	H33	1.039909
N31	H32	1.035597
N31	H38	1.017641
C34	O36	1.321150
C34	O35	1.207178
O36	H37	0.969015

Total SCF energy

	Value	Units
Total Energy	-1406.22826775	Eh
Nuclear Repulsion	1938.33146788	Eh
Electronic Energy	-3344.55973563	Eh
One Electron Energy	-5759.63355972	Eh
Two Electron Energy	2415.07382409	Eh
Potential Energy	-2806.88710555	Eh
Kinetic Energy	1400.65883780	Eh
Virial Ratio	2.00397629
Dispersion correction	-0.084087871	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.43720	2.19797	-0.23923
y	0.69502	-1.68263	-0.98761
z	-2.50728	3.57860	1.07132
μ [Debye]			3.75320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22826775	Eh
Final Single Point Energy	-1406.31864077
Nuclear Repulsion	1938.33146788	Eh
Zero point vibrational energy	0.31165678	Eh
Dispersion correction	-0.084087871	Eh


Total enthalpy	-1405.98261878	Eh
Final Gibbs free energy	-1406.04747338	Eh

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