/GSH GSH-H_ct_278_OptFreq

Title:	/GSH GSH-H_ct_278_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302863
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_278_OptFreq
N	-2.939211	-1.634529	-1.237143
H	-2.690448	-2.595555	-1.080070
C	-4.257657	-1.340138	-1.755722
H	-4.232842	-0.395762	-2.297179
C	-5.351628	-1.221275	-0.704300
O	-6.469814	-0.887053	-0.965124
C	-2.209175	-0.663512	-0.649522
C	-0.971077	-1.130189	0.132578
O	-2.502079	0.515877	-0.670829
N	-0.048367	-0.013848	0.129067
H	-0.520505	-1.997520	-0.347326
C	-1.438520	-1.493719	1.551956
H	-0.509095	0.891217	0.094738
H	-2.000639	-0.663456	1.977536
H	-2.117141	-2.345766	1.504257
O	-4.937331	-1.551017	0.537898
H	-5.701970	-1.445651	1.120208
H	-4.557500	-2.118293	-2.457411
S	-0.104068	-1.956849	2.677552
H	0.195104	-0.721687	3.094113
C	1.279575	0.009203	0.063658
O	1.874339	1.105592	0.063380
C	2.091415	-1.263880	-0.091573
H	1.462057	-2.147292	-0.147655
H	2.577784	-1.162778	-1.066629
C	3.147993	-1.533833	0.999636
H	3.861676	-2.257409	0.596397
H	2.668355	-2.008746	1.853708
C	3.912134	-0.322134	1.543144
H	3.262566	0.268316	2.191653
N	4.339232	0.594677	0.450625
H	4.872494	0.103154	-0.263917
H	3.398539	0.977805	0.075424
C	5.151386	-0.725731	2.327098
O	6.254358	-0.356542	2.027341
O	4.844972	-1.512587	3.353441
H	5.657306	-1.741079	3.828422
H	4.942772	1.332462	0.810909

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	1.447028
N1	C7	1.349491
N1	H2	1.005050
C3	C5	1.521969
C3	H18	1.089862
C3	H4	1.088870
C5	O16	1.350344
C5	O6	1.195857
C7	C8	1.536995
C7	O9	1.215403
C8	C12	1.537950
C8	N10	1.448317
C8	H11	1.088846
N10	C21	1.329752
N10	H13	1.016165
C12	S19	1.806161
C12	H15	1.090315
C12	H14	1.089235
O16	H17	0.966881
S19	H20	1.337405
C21	C23	1.517867
C21	O22	1.247322
C23	C26	1.542715
C23	H25	1.094308
C23	H24	1.086119
C26	C29	1.532164
C26	H27	1.093393
C26	H28	1.088593
C29	C34	1.520927
C29	N31	1.488809
C29	H30	1.091391
N31	H33	1.082805
N31	H38	1.019015
N31	H32	1.018103
C34	O36	1.329064
C34	O35	1.201125
O36	H37	0.968350

Total SCF energy

	Value	Units
Total Energy	-1406.24079861	Eh
Nuclear Repulsion	1763.36156818	Eh
Electronic Energy	-3169.60236679	Eh
One Electron Energy	-5410.82466344	Eh
Two Electron Energy	2241.22229665	Eh
Potential Energy	-2806.88405612	Eh
Kinetic Energy	1400.64325751	Eh
Virial Ratio	2.00399641
Dispersion correction	-0.077960162	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.39604	-4.21620	4.17984
y	-2.87477	1.84112	-1.03365
z	-1.94205	2.20929	0.26724
μ [Debye]			10.96541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24079861	Eh
Final Single Point Energy	-1406.32365163
Nuclear Repulsion	1763.36156818	Eh
Zero point vibrational energy	0.30965659	Eh
Dispersion correction	-0.077960162	Eh


Total enthalpy	-1405.99001401	Eh
Final Gibbs free energy	-1406.05690793	Eh

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