/GSH GSH-H_cc_132_OptFreq

Title:	/GSH GSH-H_cc_132_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303373
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_cc_132_OptFreq
N	-1.390646	-3.303073	-0.041941
H	-1.504849	-4.051355	-0.707442
C	-1.523664	-3.633232	1.359210
H	-2.017504	-2.847951	1.927528
C	-0.214188	-3.953362	2.066289
O	-0.075462	-3.941337	3.249202
C	-0.942559	-2.140627	-0.577889
C	-0.943894	-0.905997	0.328183
O	-0.591284	-2.102181	-1.753923
N	-0.098570	0.150479	-0.160161
H	-0.645971	-1.210465	1.338460
C	-2.404890	-0.411814	0.380232
H	-0.502518	1.076683	-0.123562
H	-2.726541	-0.165719	-0.633843
H	-3.056697	-1.204649	0.743752
O	0.796904	-4.288997	1.209141
H	1.554466	-4.524778	1.763945
H	-2.155689	-4.518502	1.450641
S	-2.648490	1.095141	1.339847
H	-2.269022	0.597311	2.523901
C	1.268459	0.170507	-0.251502
O	1.873392	1.200893	-0.441039
C	2.014016	-1.154546	-0.225298
H	2.878971	-1.030243	0.427254
H	1.406295	-1.961530	0.185512
C	2.469978	-1.443544	-1.664378
H	3.355088	-0.850812	-1.890394
H	1.693130	-1.145052	-2.370148
C	2.805779	-2.906811	-1.930412
H	3.110657	-3.020690	-2.971528
N	1.580065	-3.763767	-1.736765
H	1.454375	-4.016071	-0.750112
H	0.724242	-3.231148	-2.014553
C	3.968082	-3.391889	-1.073238
O	5.042156	-2.879693	-1.103936
O	3.642225	-4.447611	-0.291501
H	4.441483	-4.715365	0.185675
H	1.644269	-4.630892	-2.265634

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	1.445657
N1	C7	1.356209
N1	H2	1.007899
C3	C5	1.522226
C3	H18	1.091567
C3	H4	1.087901
C5	O16	1.367355
C5	O6	1.191080
C7	C8	1.531431
C7	O9	1.227977
C8	C12	1.543190
C8	N10	1.438469
C8	H11	1.096412
N10	C21	1.370224
N10	H13	1.011122
C12	S19	1.803085
C12	H14	1.091957
C12	H15	1.088846
O16	H17	0.968143
S19	H20	1.339334
C21	C23	1.520627
C21	O22	1.209778
C23	C26	1.537001
C23	H24	1.090606
C23	H25	1.090556
C26	C29	1.524692
C26	H28	1.091193
C26	H27	1.088960
C29	C34	1.523482
C29	N31	1.508061
C29	H30	1.090799
N31	H33	1.045601
N31	H32	1.026128
N31	H38	1.017708
C34	O36	1.353456
C34	O35	1.190345
O36	H37	0.968609

Total SCF energy

	Value	Units
Total Energy	-1406.21360787	Eh
Nuclear Repulsion	1868.17631634	Eh
Electronic Energy	-3274.38992421	Eh
One Electron Energy	-5619.01481812	Eh
Two Electron Energy	2344.62489391	Eh
Potential Energy	-2806.82835652	Eh
Kinetic Energy	1400.61474865	Eh
Virial Ratio	2.00399743
Dispersion correction	-0.082922504	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.34622	1.96298	-0.38324
y	-5.95198	1.59781	-4.35417
z	-3.42739	2.42919	-0.99821
μ [Debye]			11.39623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21360787	Eh
Final Single Point Energy	-1406.30086579
Nuclear Repulsion	1868.17631634	Eh
Zero point vibrational energy	0.31063594	Eh
Dispersion correction	-0.082922504	Eh


Total enthalpy	-1405.9648794	Eh
Final Gibbs free energy	-1406.03124711	Eh

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