/GSH GSH-H_tc_186_OptFreq

Title:	/GSH GSH-H_tc_186_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302661
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_186_OptFreq
N	-2.541933	0.315546	-1.512204
H	-3.523028	0.417028	-1.732066
C	-1.646860	0.250111	-2.651371
H	-2.222757	0.365901	-3.572398
C	-0.918545	-1.080868	-2.753038
O	0.074827	-1.232068	-3.427153
C	-2.262336	0.977881	-0.313441
C	-0.801842	1.187652	0.111780
O	-3.162470	1.318469	0.409176
N	-0.063534	-0.059630	-0.091417
H	-0.872573	1.415623	1.176770
C	-0.131485	2.387601	-0.595587
H	-0.594621	-0.910339	-0.014650
H	0.538817	2.885907	0.097387
H	0.487730	2.042697	-1.423320
O	-1.438010	-2.091506	-2.064404
H	-2.220418	-1.754563	-1.593635
H	-0.902404	1.040789	-2.657651
S	-1.280437	3.576396	-1.329626
H	-1.940753	3.893272	-0.209465
C	1.283156	-0.181042	0.114052
O	2.015950	0.738847	0.398521
C	1.830388	-1.569916	-0.197258
H	2.489204	-1.864174	0.622245
H	1.023080	-2.302306	-0.274452
C	2.581032	-1.475842	-1.535226
H	3.555169	-0.997229	-1.402595
H	2.020196	-0.834067	-2.212579
C	2.743336	-2.823377	-2.229494
H	1.814528	-3.393960	-2.188033
N	3.839803	-3.642069	-1.597593
H	4.562644	-3.674311	-2.360378
H	4.223576	-3.203736	-0.762380
C	3.198333	-2.687284	-3.697520
O	4.302318	-3.081225	-3.997125
O	2.364722	-2.148273	-4.541375
H	1.502237	-1.892854	-4.147787
H	3.554593	-4.592192	-1.369292

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	1.450220
N1	C7	1.397818
N1	H2	1.010537
C3	C5	1.520620
C3	H4	1.092408
C3	H18	1.086014
C5	O16	1.328702
C5	O6	1.209992
C7	C8	1.535532
C7	O9	1.203502
C8	C12	1.545841
C8	N10	1.463592
C8	H11	1.091411
N10	C21	1.367674
N10	H13	1.005809
C12	S19	1.808905
C12	H15	1.089738
C12	H14	1.085277
O16	H17	0.973302
S19	H20	1.338353
C21	C23	1.524909
C21	O22	1.210002
C23	C26	1.537034
C23	H25	1.092749
C23	H24	1.091884
C26	C29	1.524533
C26	H27	1.093437
C26	H28	1.088678
C29	C34	1.542934
C29	N31	1.507248
C29	H30	1.090857
N31	H32	1.051370
N31	H33	1.018331
N31	H38	1.017939
C34	O36	1.302893
C34	O35	1.209849
O36	H37	0.981851

Total SCF energy

	Value	Units
Total Energy	-1406.20126480	Eh
Nuclear Repulsion	1879.66778153	Eh
Electronic Energy	-3285.86904632	Eh
One Electron Energy	-5641.93692994	Eh
Two Electron Energy	2356.06788362	Eh
Potential Energy	-2806.81381095	Eh
Kinetic Energy	1400.61254615	Eh
Virial Ratio	2.00399020
Dispersion correction	-0.082777600	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.78333	-3.97119	1.81214
y	-6.67708	2.34588	-4.33121
z	4.15379	-3.55314	0.60065
μ [Debye]			12.03105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2012648	Eh
Final Single Point Energy	-1406.2909059
Nuclear Repulsion	1879.66778153	Eh
Zero point vibrational energy	0.31058502	Eh
Dispersion correction	-0.082777600	Eh


Total enthalpy	-1405.95571272	Eh
Final Gibbs free energy	-1406.02112127	Eh

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