/GSH GSH-H_cc_022_OptFreq

Title:	/GSH GSH-H_cc_022_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303483
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_022_OptFreq
N	-1.577584	-0.771397	3.129529
H	-1.958465	-0.118000	3.799540
C	-0.720224	-1.776338	3.696055
H	-1.021669	-1.926722	4.735587
C	0.757569	-1.406677	3.677836
O	1.192441	-0.413151	3.150301
C	-1.459108	-0.148584	1.906697
C	-0.993503	-0.870452	0.614664
O	-1.832486	0.994845	1.773892
N	0.021045	0.009509	0.022304
H	-1.875813	-0.768069	-0.023200
C	-0.688380	-2.354837	0.656941
H	-0.320433	0.965009	0.016563
H	0.245622	-2.583357	1.169525
H	-1.500060	-2.838187	1.201302
O	1.595530	-2.275220	4.250500
H	1.135709	-3.017735	4.659808
H	-0.828355	-2.747627	3.209195
S	-0.729189	-3.129143	-0.982477
H	-0.211396	-2.101932	-1.664783
C	1.369362	-0.003461	0.010581
O	1.968009	1.082808	-0.014383
C	2.194730	-1.265460	-0.139434
H	1.593654	-2.161177	-0.249648
H	2.705393	-1.120708	-1.094770
C	3.256881	-1.524531	0.938397
H	3.873726	-2.348988	0.579908
H	2.798068	-1.862013	1.867772
C	4.232143	-0.398063	1.281239
H	4.996706	-0.801591	1.949858
N	3.564996	0.727822	2.009303
H	2.935992	1.188667	1.307454
H	2.961311	0.367919	2.757670
C	4.967162	0.141030	0.056922
O	5.207821	-0.521459	-0.907039
O	5.349272	1.414138	0.238924
H	5.823077	1.713063	-0.550020
H	4.239812	1.398335	2.368339

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	1.437332
N1	C7	1.377407
N1	H2	1.010402
C3	C5	1.523435
C3	H4	1.092754
C3	H18	1.091846
C5	O16	1.335848
C5	O6	1.206027
C7	C8	1.551525
C7	O9	1.210156
C8	C12	1.516010
C8	N10	1.467832
C8	H11	1.093537
N10	C21	1.348430
N10	H13	1.014702
C12	S19	1.813534
C12	H15	1.090312
C12	H14	1.089644
O16	H17	0.964519
S19	H20	1.337465
C21	C23	1.515381
C21	O22	1.240557
C23	C26	1.535253
C23	H25	1.092885
C23	H24	1.084319
C26	C29	1.528923
C26	H27	1.090294
C26	H28	1.090019
C29	C34	1.526377
C29	N31	1.497591
C29	H30	1.092906
N31	H32	1.049103
N31	H33	1.026654
N31	H38	1.016795
C34	O36	1.341617
C34	O35	1.194165
O36	H37	0.967616

Total SCF energy

	Value	Units
Total Energy	-1406.21065633	Eh
Nuclear Repulsion	1919.15464855	Eh
Electronic Energy	-3325.36530488	Eh
One Electron Energy	-5721.25880766	Eh
Two Electron Energy	2395.89350278	Eh
Potential Energy	-2806.84780399	Eh
Kinetic Energy	1400.63714766	Eh
Virial Ratio	2.00397927
Dispersion correction	-0.084358315	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.15982	-0.74189	1.41793
y	-4.82185	4.01803	-0.80383
z	5.05685	-2.12181	2.93504
μ [Debye]			8.53345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21065633	Eh
Final Single Point Energy	-1406.299519
Nuclear Repulsion	1919.15464855	Eh
Zero point vibrational energy	0.31184042	Eh
Dispersion correction	-0.084358315	Eh


Total enthalpy	-1405.96451259	Eh
Final Gibbs free energy	-1406.02974557	Eh

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