/GSH GSH-H_ct_054_OptFreq

Title:	/GSH GSH-H_ct_054_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303079
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_054_OptFreq
N	-1.149333	-2.540238	2.442161
H	-1.911902	-2.949466	1.918175
C	-0.883848	-2.962042	3.803580
H	-1.557054	-3.785052	4.045628
C	-1.093555	-1.865159	4.838312
O	-0.447660	-1.775281	5.842582
C	-0.465225	-1.530213	1.907219
C	-0.870996	-1.090448	0.483744
O	0.438961	-0.966942	2.529792
N	-0.018652	-0.016819	0.014214
H	-1.862354	-0.640153	0.588697
C	-1.000522	-2.255780	-0.519052
H	-0.414720	0.910635	0.043076
H	-0.871880	-1.852213	-1.521379
H	-0.245563	-3.020737	-0.347389
O	-2.109385	-1.046962	4.515254
H	-2.213487	-0.415457	5.239756
H	0.141086	-3.312664	3.913963
S	-2.654238	-2.996305	-0.367939
H	-2.352874	-4.195568	-0.876835
C	1.338985	0.008610	0.011350
O	1.935584	1.079170	0.007044
C	2.110020	-1.301341	-0.037234
H	1.588031	-2.102840	0.482152
H	2.160202	-1.587264	-1.091777
C	3.532746	-1.148709	0.496334
H	4.023598	-0.313326	-0.005778
H	4.110265	-2.044238	0.270455
C	3.620453	-0.954077	2.010612
H	3.161126	-1.799675	2.528345
N	2.870839	0.264548	2.465436
H	2.887717	0.984647	1.731742
H	1.874750	0.000225	2.594753
C	5.078707	-0.912043	2.459831
O	5.896654	-1.686587	2.068178
O	5.308117	0.064982	3.356807
H	6.235942	0.024885	3.629320
H	3.261265	0.629324	3.332928

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	1.449780
N1	C7	1.332035
N1	H2	1.011702
C3	C5	1.522432
C3	H4	1.090477
C3	H18	1.088857
C5	O16	1.343772
C5	O6	1.197421
C7	C8	1.544126
C7	O9	1.233865
C8	C12	1.542847
C8	N10	1.449009
C8	H11	1.093879
N10	C21	1.357878
N10	H13	1.008897
C12	S19	1.818238
C12	H15	1.088389
C12	H14	1.088152
O16	H17	0.966716
S19	H20	1.337171
C21	C23	1.520798
C21	O22	1.225581
C23	C26	1.527135
C23	H25	1.093769
C23	H24	1.088409
C26	C29	1.529252
C26	H27	1.091291
C26	H28	1.089276
C29	C34	1.526456
C29	N31	1.501277
C29	H30	1.092733
N31	H33	1.038645
N31	H32	1.028170
N31	H38	1.018841
C34	O36	1.346021
C34	O35	1.192622
O36	H37	0.967848

Total SCF energy

	Value	Units
Total Energy	-1406.24289281	Eh
Nuclear Repulsion	1849.99231101	Eh
Electronic Energy	-3256.23520382	Eh
One Electron Energy	-5583.32096651	Eh
Two Electron Energy	2327.08576269	Eh
Potential Energy	-2806.90104960	Eh
Kinetic Energy	1400.65815679	Eh
Virial Ratio	2.00398722
Dispersion correction	-0.081093489	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.30669	-2.00496	0.30173
y	-2.34851	2.45882	0.11031
z	-5.80260	5.52855	-0.27405
μ [Debye]			1.07334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24289281	Eh
Final Single Point Energy	-1406.32871374
Nuclear Repulsion	1849.99231101	Eh
Zero point vibrational energy	0.31114527	Eh
Dispersion correction	-0.081093489	Eh


Total enthalpy	-1405.99376281	Eh
Final Gibbs free energy	-1406.05957485	Eh

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