/GSH GSH-H_tt_150_OptFreq

Title:	/GSH GSH-H_tt_150_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302330
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_150_OptFreq
N	0.217038	1.847634	-2.166362
H	0.131509	0.867688	-2.369855
C	0.949115	2.673809	-3.083531
H	0.451262	2.745166	-4.053710
C	2.369283	2.201293	-3.328016
O	2.910744	1.251033	-2.806524
C	-0.106095	2.286567	-0.915025
C	-0.780733	1.221810	-0.028908
O	0.035348	3.430679	-0.549445
N	0.008932	-0.007277	0.005884
H	-1.713671	0.966250	-0.542692
C	-1.159121	1.759352	1.350961
H	-0.480914	-0.880118	0.101925
H	-1.673427	2.709851	1.221101
H	-1.858357	1.064807	1.819721
O	2.966983	2.976576	-4.231208
H	3.861042	2.646453	-4.389347
H	0.992235	3.683515	-2.671287
S	0.185496	1.948206	2.536814
H	0.817055	2.929621	1.884134
C	1.352974	-0.015787	0.051263
O	2.013687	1.019138	0.043530
C	2.025820	-1.374199	-0.041255
H	1.331010	-2.177162	0.208119
H	2.262468	-1.502534	-1.103692
C	3.291076	-1.554175	0.812462
H	3.785668	-2.472403	0.485863
H	3.018526	-1.706535	1.856580
C	4.298943	-0.397342	0.791776
H	3.946718	0.405559	1.440046
N	4.440183	0.216361	-0.559104
H	5.268641	0.811677	-0.586758
H	4.552090	-0.473848	-1.299353
C	5.692793	-0.802799	1.245891
O	6.680555	-0.531312	0.615924
O	5.664338	-1.454766	2.401900
H	6.571289	-1.665019	2.668168
H	3.562049	0.757149	-0.724825

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	1.435166
N1	C7	1.364889
N1	H2	1.004499
C3	C5	1.516549
C3	H4	1.092793
C3	H18	1.091472
C5	O16	1.331940
C5	O6	1.211663
C7	C8	1.540794
C7	O9	1.209399
C8	C12	1.528453
C8	N10	1.461313
C8	H11	1.095289
N10	C21	1.344835
N10	H13	1.005497
C12	S19	1.802750
C12	H15	1.091357
C12	H14	1.088496
O16	H17	0.966090
S19	H20	1.337174
C21	C23	1.518738
C21	O22	1.227873
C23	C26	1.536911
C23	H25	1.096013
C23	H24	1.090733
C26	C29	1.534434
C26	H27	1.092900
C26	H28	1.089807
C29	C34	1.520998
C29	N31	1.490455
C29	H30	1.090397
N31	H38	1.044526
N31	H32	1.020543
N31	H33	1.018273
C34	O36	1.327489
C34	O35	1.202596
O36	H37	0.968331

Total SCF energy

	Value	Units
Total Energy	-1406.24495936	Eh
Nuclear Repulsion	1881.32506984	Eh
Electronic Energy	-3287.57002919	Eh
One Electron Energy	-5647.24640722	Eh
Two Electron Energy	2359.67637803	Eh
Potential Energy	-2806.91880382	Eh
Kinetic Energy	1400.67384447	Eh
Virial Ratio	2.00397745
Dispersion correction	-0.080647222	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.55678	3.85367	1.29689
y	-7.13267	4.23716	-2.89550
z	-1.81817	0.71926	-1.09892
μ [Debye]			8.53434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24495936	Eh
Final Single Point Energy	-1406.33096649
Nuclear Repulsion	1881.32506984	Eh
Zero point vibrational energy	0.31046259	Eh
Dispersion correction	-0.080647222	Eh


Total enthalpy	-1405.99645523	Eh
Final Gibbs free energy	-1406.06232165	Eh

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