/GSH GSH-H_tt_227_OptFreq

Title:	/GSH GSH-H_tt_227_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302255
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_227_OptFreq
N	0.307595	3.380866	-1.079301
H	0.298175	3.682305	-0.113077
C	1.202114	4.093247	-1.979262
H	0.979492	3.812566	-3.004294
C	2.640765	3.707669	-1.654810
O	3.307932	2.911328	-2.277155
C	0.031007	2.088799	-1.321944
C	-0.676456	1.268444	-0.229290
O	0.278317	1.544396	-2.394361
N	0.099891	0.052106	-0.015452
H	-1.607623	0.953431	-0.707115
C	-1.074672	1.984242	1.060159
H	-0.374133	-0.830226	-0.095514
H	-1.716304	2.828519	0.803913
H	-1.658744	1.287859	1.660701
O	3.076923	4.331218	-0.566050
H	3.959879	4.001815	-0.348528
H	1.067664	5.164982	-1.844212
S	0.347038	2.561381	2.039674
H	-0.394573	3.134798	2.994784
C	1.451042	0.068817	-0.037848
O	2.084114	1.114990	-0.081545
C	2.164493	-1.268908	-0.063629
H	2.479600	-1.488752	0.959097
H	1.492743	-2.074286	-0.369551
C	3.410904	-1.201980	-0.948978
H	3.990953	-2.115817	-0.819677
H	4.036215	-0.368297	-0.627682
C	3.150760	-1.070465	-2.456742
H	4.099615	-1.198003	-2.979343
N	2.597900	0.253645	-2.863409
H	1.595426	0.398916	-2.624573
H	3.088072	1.059404	-2.447605
C	2.173846	-2.130432	-2.944669
O	1.062151	-1.880621	-3.323568
O	2.706573	-3.348314	-2.859157
H	2.058008	-3.995940	-3.170210
H	2.643155	0.364969	-3.875081

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	1.455191
N1	C7	1.343434
N1	H2	1.012197
C3	C5	1.524354
C3	H18	1.088545
C3	H4	1.085833
C5	O16	1.328324
C5	O6	1.211026
C7	C8	1.538629
C7	O9	1.227850
C8	C12	1.527620
C8	N10	1.458739
C8	H11	1.092988
N10	C21	1.351440
N10	H13	1.004798
C12	S19	1.820384
C12	H14	1.090943
C12	H15	1.089376
O16	H17	0.967178
S19	H20	1.338293
C21	C23	1.516306
C21	O22	1.223588
C23	C26	1.530315
C23	H24	1.092516
C23	H25	1.092461
C26	C29	1.535683
C26	H28	1.090538
C26	H27	1.090080
C29	C34	1.521829
C29	N31	1.491409
C29	H30	1.090735
N31	H32	1.040721
N31	H33	1.030732
N31	H38	1.018784
C34	O36	1.332046
C34	O35	1.200765
O36	H37	0.967889

Total SCF energy

	Value	Units
Total Energy	-1406.25317137	Eh
Nuclear Repulsion	1954.47031938	Eh
Electronic Energy	-3360.72349075	Eh
One Electron Energy	-5793.49090250	Eh
Two Electron Energy	2432.76741176	Eh
Potential Energy	-2806.95002586	Eh
Kinetic Energy	1400.69685450	Eh
Virial Ratio	2.00396682
Dispersion correction	-0.085223560	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33407	0.65673	0.32267
y	-3.53533	2.27940	-1.25593
z	1.65511	-1.92448	-0.26937
μ [Debye]			3.36635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25317137	Eh
Nuclear Repulsion	1954.47031938	Eh
Zero point vibrational energy	0.31170723	Eh
Dispersion correction	-0.085223560	Eh

Report data

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