/GSH GSH-H_cc_103_OptFreq

Title:	/GSH GSH-H_cc_103_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303402
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_cc_103_OptFreq
N	-3.207191	-0.429128	-1.255784
H	-3.640452	-0.144463	-2.123083
C	-3.906281	-0.001866	-0.063983
H	-4.951951	0.158449	-0.324664
C	-3.337794	1.290129	0.501223
O	-2.292267	1.780294	0.153748
C	-1.875778	-0.580751	-1.431185
C	-0.915589	-1.092519	-0.330985
O	-1.403837	-0.409383	-2.553040
N	-0.004392	-0.005133	-0.006735
H	-0.359836	-1.835265	-0.905079
C	-1.461382	-1.840521	0.897142
H	-0.428419	0.913551	0.068510
H	-2.369989	-2.382056	0.630409
H	-0.731142	-2.600732	1.174313
O	-4.144660	1.807754	1.419840
H	-3.737304	2.608596	1.777532
H	-3.901316	-0.750506	0.725510
S	-1.846722	-0.874440	2.374451
H	-0.599457	-0.474147	2.639858
C	1.335134	-0.019658	-0.011696
O	1.970403	1.045078	0.009567
C	2.087176	-1.337545	-0.003150
H	2.356521	-1.519842	1.040774
H	1.466254	-2.170824	-0.318872
C	3.373277	-1.302685	-0.845101
H	3.731619	-2.324629	-0.957387
H	4.155719	-0.746170	-0.325122
C	3.199846	-0.707111	-2.254605
H	3.949651	-1.107477	-2.936404
N	3.376479	0.787802	-2.200149
H	2.901414	1.119778	-1.313775
H	4.360757	1.043364	-2.174765
C	1.811390	-1.059533	-2.790771
O	1.444807	-2.201819	-2.825360
O	1.093278	0.009091	-3.093071
H	0.115144	-0.216935	-3.063505
H	2.924603	1.237915	-2.995677

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	1.446260
N1	C7	1.351449
N1	H2	1.010424
C3	C5	1.520489
C3	H4	1.089533
C3	H18	1.088019
C5	O16	1.327714
C5	O6	1.205872
C7	C8	1.547356
C7	O9	1.229087
C8	C12	1.538081
C8	N10	1.455275
C8	H11	1.090925
N10	C21	1.339614
N10	H13	1.014614
C12	S19	1.806721
C12	H14	1.090859
C12	H15	1.089952
O16	H17	0.967073
S19	H20	1.336542
C21	C23	1.517388
C21	O22	1.240033
C23	C26	1.537580
C23	H24	1.093415
C23	H25	1.086084
C26	C29	1.539964
C26	H28	1.091926
C26	H27	1.088755
C29	C34	1.529538
C29	N31	1.506297
C29	H30	1.089656
N31	H32	1.059034
N31	H38	1.019636
N31	H33	1.017231
C34	O36	1.322508
C34	O35	1.200165
O36	H37	1.004345

Total SCF energy

	Value	Units
Total Energy	-1406.22938642	Eh
Nuclear Repulsion	1950.17260602	Eh
Electronic Energy	-3356.40199244	Eh
One Electron Energy	-5784.25106535	Eh
Two Electron Energy	2427.84907291	Eh
Potential Energy	-2806.88348942	Eh
Kinetic Energy	1400.65410300	Eh
Virial Ratio	2.00398049
Dispersion correction	-0.086287077	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.49072	-8.08716	2.40357
y	-4.17814	4.69897	0.52083
z	0.25767	-0.81961	-0.56194
μ [Debye]			6.41227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22938642	Eh
Nuclear Repulsion	1950.17260602	Eh
Zero point vibrational energy	0.31128007	Eh
Dispersion correction	-0.086287077	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License