/GSH GSH-H_tc_074_OptFreq

Title:	/GSH GSH-H_tc_074_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302768
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_tc_074_OptFreq
N	-0.850276	3.310837	0.303133
H	-0.688539	3.947898	1.067998
C	-0.583964	3.801965	-1.029512
H	-1.209359	3.321578	-1.777904
C	0.867784	3.637239	-1.450948
O	1.209552	3.153115	-2.511147
C	-0.856296	2.000257	0.700651
C	-1.063328	0.933986	-0.386468
O	-0.804777	1.685865	1.866705
N	-0.186911	-0.194178	-0.144957
H	-0.845172	1.325922	-1.381834
C	-2.522762	0.488303	-0.310025
H	-0.588917	-1.114713	-0.222620
H	-2.721766	0.108405	0.691172
H	-3.166834	1.347134	-0.495641
O	1.708327	4.111519	-0.543641
H	2.615626	3.932493	-0.818700
H	-0.814607	4.868903	-1.053155
S	-2.828894	-0.807427	-1.546377
H	-3.938473	-1.298534	-0.985524
C	1.140697	-0.030642	-0.158248
O	1.670943	1.074397	-0.217399
C	1.979617	-1.301952	-0.109237
H	2.047561	-1.618339	0.933984
H	1.485618	-2.104900	-0.660385
C	3.390614	-1.044667	-0.632986
H	4.045029	-1.869320	-0.336268
H	3.756603	-0.123099	-0.172918
C	3.470547	-0.903749	-2.158355
H	3.283153	-1.853620	-2.657462
N	4.877110	-0.468819	-2.512039
H	4.950470	0.533462	-2.309275
H	5.574524	-0.982215	-1.972738
C	2.497701	0.138986	-2.714339
O	1.368998	-0.150759	-2.978720
O	3.075866	1.332039	-2.823560
H	2.386563	2.052318	-2.863234
H	5.075141	-0.591172	-3.505605

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	1.445016
N1	C7	1.369553
N1	H2	1.008476
C3	C5	1.520630
C3	H18	1.091839
C3	H4	1.087190
C5	O16	1.324636
C5	O6	1.214579
C7	C8	1.536758
C7	O9	1.208792
C8	C12	1.527882
C8	N10	1.448858
C8	H11	1.091769
N10	C21	1.337708
N10	H13	1.007485
C12	S19	1.816920
C12	H15	1.089437
C12	H14	1.089183
O16	H17	0.964831
S19	H20	1.336753
C21	C23	1.523948
C21	O22	1.227099
C23	C26	1.526899
C23	H24	1.092258
C23	H25	1.092028
C26	C29	1.533948
C26	H27	1.093779
C26	H28	1.093114
C29	C34	1.530635
C29	N31	1.514158
C29	H30	1.089256
N31	H32	1.025213
N31	H38	1.020470
N31	H33	1.020200
C34	O36	1.330255
C34	O35	1.194914
O36	H37	0.997755

Total SCF energy

	Value	Units
Total Energy	-1406.21147846	Eh
Nuclear Repulsion	1971.65718621	Eh
Electronic Energy	-3377.86866467	Eh
One Electron Energy	-5828.07891429	Eh
Two Electron Energy	2450.21024962	Eh
Potential Energy	-2806.82595622	Eh
Kinetic Energy	1400.61447776	Eh
Virial Ratio	2.00399610
Dispersion correction	-0.082152702	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.26848	-3.02838	5.24009
y	-6.65468	4.97280	-1.68188
z	-0.08547	-1.64907	-1.73454
μ [Debye]			14.66683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21147846	Eh
Final Single Point Energy	-1406.3095282
Nuclear Repulsion	1971.65718621	Eh
Zero point vibrational energy	0.31049336	Eh
Dispersion correction	-0.082152702	Eh


Total enthalpy	-1405.9699307	Eh
Final Gibbs free energy	-1406.03418449	Eh

Report data

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