/GSH GSH-H_tt_188_OptFreq

Title:	/GSH GSH-H_tt_188_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302294
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_188_OptFreq
N	-0.062821	1.588732	-2.297046
H	-0.168665	0.590094	-2.349183
C	0.743079	2.233305	-3.319735
H	0.646993	1.686853	-4.254387
C	2.197331	2.174370	-2.861125
O	2.909521	1.221745	-3.128344
C	-0.175434	2.176996	-1.074883
C	-0.687436	1.251349	0.040138
O	0.103966	3.347223	-0.890875
N	0.058017	-0.007949	-0.012455
H	-1.728126	1.005390	-0.186259
C	-0.612982	1.934850	1.402662
H	-0.412713	-0.839918	0.301751
H	0.420371	2.197661	1.622948
H	-1.184243	2.859987	1.388350
O	2.635860	3.156331	-2.102587
H	1.884081	3.678252	-1.765493
H	0.407922	3.260119	-3.459528
S	-1.172039	0.859128	2.743388
H	-2.486903	0.986347	2.528268
C	1.413531	0.012712	-0.044718
O	2.030148	1.065306	-0.121418
C	2.128464	-1.322366	-0.125789
H	1.558240	-2.103104	0.381045
H	2.130161	-1.597834	-1.186962
C	3.552769	-1.311844	0.443613
H	3.992441	-2.300755	0.280661
H	3.513710	-1.168515	1.523596
C	4.508669	-0.242084	-0.096591
H	4.166173	0.745230	0.205708
N	4.599930	-0.222872	-1.589770
H	4.425091	-1.143490	-1.988824
H	3.947630	0.458566	-2.055834
C	5.937588	-0.426408	0.401712
O	6.885780	-0.414311	-0.340750
O	5.993558	-0.565350	1.718903
H	6.920549	-0.638936	1.989055
H	5.570995	0.015377	-1.828162

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	1.452874
N1	C7	1.361036
N1	H2	1.005584
C3	C5	1.525990
C3	H18	1.089137
C3	H4	1.086930
C5	O16	1.316030
C5	O6	1.219063
C7	C8	1.536958
C7	O9	1.217109
C8	C12	1.526168
C8	N10	1.464342
C8	H11	1.093063
N10	C21	1.356055
N10	H13	1.006223
C12	S19	1.807559
C12	H14	1.088767
C12	H15	1.087392
O16	H17	0.975298
S19	H20	1.338405
C21	C23	1.516620
C21	O22	1.222315
C23	C26	1.533941
C23	H25	1.096346
C23	H24	1.091599
C26	C29	1.532955
C26	H27	1.094445
C26	H28	1.090152
C29	C34	1.524497
C29	N31	1.496089
C29	H30	1.087877
N31	H33	1.052173
N31	H38	1.027891
N31	H32	1.018504
C34	O36	1.325681
C34	O35	1.204352
O36	H37	0.968354

Total SCF energy

	Value	Units
Total Energy	-1406.24543433	Eh
Nuclear Repulsion	1897.01051625	Eh
Electronic Energy	-3303.25595059	Eh
One Electron Energy	-5678.01197968	Eh
Two Electron Energy	2374.75602909	Eh
Potential Energy	-2806.90432900	Eh
Kinetic Energy	1400.65889467	Eh
Virial Ratio	2.00398851
Dispersion correction	-0.081923565	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.10348	2.75822	0.65475
y	-6.83247	4.36009	-2.47239
z	-2.08030	1.11298	-0.96731
μ [Debye]			6.95036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24543433	Eh
Nuclear Repulsion	1897.01051625	Eh
Zero point vibrational energy	0.31091946	Eh
Dispersion correction	-0.081923565	Eh

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