/GSH GSH-H_tc_028_OptFreq

Title:	/GSH GSH-H_tc_028_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302813
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_028_OptFreq
N	-2.221993	-0.096737	-1.940430
H	-3.167610	-0.315856	-2.220509
C	-1.152393	-0.713574	-2.687054
H	-1.419326	-1.750395	-2.912392
C	-0.785287	-0.088293	-4.029254
O	0.237545	-0.419510	-4.591693
C	-2.216579	0.783249	-0.877013
C	-0.950219	1.114265	-0.059849
O	-3.246376	1.317174	-0.536761
N	0.010080	0.008281	-0.031964
H	-1.338416	1.251605	0.952516
C	-0.417664	2.472296	-0.520489
H	-0.413374	-0.901444	0.060992
H	-1.242046	3.173550	-0.390363
H	0.407149	2.803516	0.100904
O	-1.633050	0.742381	-4.600702
H	-2.315910	1.012019	-3.972631
H	-0.235974	-0.735294	-2.115343
S	0.032158	2.564516	-2.265551
H	1.264503	2.064583	-2.164102
C	1.352187	0.010381	-0.023514
O	2.041765	1.034177	-0.000320
C	1.966940	-1.380015	-0.078680
H	1.847484	-1.836196	0.908108
H	1.389291	-1.987885	-0.775425
C	3.451157	-1.443811	-0.458596
H	3.674306	-2.482961	-0.699664
H	4.068476	-1.202583	0.410824
C	3.946464	-0.579559	-1.629134
H	4.810450	-1.061384	-2.091293
N	4.391884	0.764846	-1.139502
H	3.614589	1.091033	-0.510318
H	5.282330	0.732935	-0.651030
C	2.956755	-0.261483	-2.758883
O	2.950607	0.838736	-3.258747
O	2.188427	-1.270666	-3.081324
H	1.504389	-0.989352	-3.768623
H	4.433319	1.400573	-1.943033

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	1.442907
N1	C7	1.380312
N1	H2	1.010272
C3	C5	1.525531
C3	H4	1.094088
C3	H18	1.080347
C5	O16	1.317298
C5	O6	1.213354
C7	C8	1.543048
C7	O9	1.208854
C8	C12	1.529723
C8	N10	1.464975
C8	H11	1.092905
N10	C21	1.342135
N10	H13	1.007747
C12	S19	1.804463
C12	H14	1.090090
C12	H15	1.084506
O16	H17	0.966165
S19	H20	1.333754
C21	C23	1.521238
C21	O22	1.234591
C23	C26	1.533397
C23	H24	1.093673
C23	H25	1.090247
C26	C29	1.537017
C26	H28	1.093236
C26	H27	1.089836
C29	C34	1.535262
C29	N31	1.498520
C29	H30	1.091887
N31	H32	1.051883
N31	H38	1.025440
N31	H33	1.016129
C34	O36	1.308719
C34	O35	1.208463
O36	H37	1.009666

Total SCF energy

	Value	Units
Total Energy	-1406.22213804	Eh
Nuclear Repulsion	1987.00080543	Eh
Electronic Energy	-3393.22294347	Eh
One Electron Energy	-5856.70885894	Eh
Two Electron Energy	2463.48591547	Eh
Potential Energy	-2806.86516865	Eh
Kinetic Energy	1400.64303060	Eh
Virial Ratio	2.00398325
Dispersion correction	-0.087069586	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.25484	-6.85910	3.39574
y	-6.76337	4.71252	-2.05084
z	9.79452	-7.53114	2.26338
μ [Debye]			11.60907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22213804	Eh
Final Single Point Energy	-1406.31476618
Nuclear Repulsion	1987.00080543	Eh
Zero point vibrational energy	0.31134243	Eh
Dispersion correction	-0.087069586	Eh


Total enthalpy	-1405.98067995	Eh
Final Gibbs free energy	-1406.04474788	Eh

Report data

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