/GSH GSH-H_ct_132_OptFreq

Title:	/GSH GSH-H_ct_132_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303001
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_ct_132_OptFreq
N	-0.483194	-2.193770	1.865082
H	-0.480735	-1.252231	2.218178
C	-0.216159	-3.274302	2.779406
H	-0.993310	-3.357512	3.542599
C	1.122462	-3.121795	3.474838
O	1.920104	-2.240170	3.266496
C	-0.617015	-2.393870	0.530690
C	-0.907572	-1.119606	-0.279358
O	-0.567967	-3.485014	0.001061
N	0.018588	-0.025411	0.002958
H	-1.876709	-0.771806	0.093622
C	-1.095234	-1.390360	-1.773914
H	-0.370854	0.905179	-0.050920
H	-1.825963	-2.186511	-1.900334
H	-1.503160	-0.490786	-2.237159
O	1.305186	-4.094752	4.367020
H	2.163157	-3.966805	4.793548
H	-0.215291	-4.207910	2.215324
S	0.388168	-1.787185	-2.721884
H	0.480567	-3.061646	-2.325500
C	1.362038	-0.011989	0.035122
O	1.927465	1.098257	0.057293
C	2.144817	-1.294348	0.156956
H	2.216505	-1.506898	1.228366
H	1.591491	-2.113341	-0.288222
C	3.537158	-1.272447	-0.480212
H	3.492455	-0.874927	-1.498638
H	3.876595	-2.304999	-0.561072
C	4.615688	-0.538596	0.324399
H	4.501832	-0.779572	1.383378
N	4.463877	0.941068	0.186955
H	4.932667	1.446584	0.934278
H	4.868366	1.260580	-0.691472
C	6.008132	-1.008106	-0.086908
O	6.347315	-2.150321	-0.024732
O	6.782311	0.004194	-0.520500
H	7.645744	-0.355664	-0.769552
H	3.384334	1.135012	0.176810

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	1.440432
N1	C7	1.355931
N1	H2	1.005574
C3	C5	1.516176
C3	H4	1.092406
C3	H18	1.090786
C5	O16	1.332675
C5	O6	1.207022
C7	C8	1.537644
C7	O9	1.213881
C8	C12	1.530432
C8	N10	1.461074
C8	H11	1.095128
N10	C21	1.343902
N10	H13	1.010230
C12	S19	1.804605
C12	H15	1.090978
C12	H14	1.088027
O16	H17	0.966649
S19	H20	1.337875
C21	C23	1.507326
C21	O22	1.246132
C23	C26	1.531364
C23	H24	1.094640
C23	H25	1.084022
C26	C29	1.532698
C26	H27	1.094172
C26	H28	1.089917
C29	C34	1.525947
C29	N31	1.493768
C29	H30	1.092002
N31	H38	1.096873
N31	H33	1.018496
N31	H32	1.016761
C34	O36	1.346145
C34	O35	1.193133
O36	H37	0.968009

Total SCF energy

	Value	Units
Total Energy	-1406.24595625	Eh
Nuclear Repulsion	1846.34138119	Eh
Electronic Energy	-3252.58733744	Eh
One Electron Energy	-5577.25040132	Eh
Two Electron Energy	2324.66306388	Eh
Potential Energy	-2806.90940914	Eh
Kinetic Energy	1400.66345290	Eh
Virial Ratio	2.00398561
Dispersion correction	-0.080446868	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.48151	2.88734	1.40583
y	3.93433	-1.34685	2.58748
z	-0.44207	1.31833	0.87626
μ [Debye]			7.80926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24595625	Eh
Final Single Point Energy	-1406.33100937
Nuclear Repulsion	1846.34138119	Eh
Zero point vibrational energy	0.30986892	Eh
Dispersion correction	-0.080446868	Eh


Total enthalpy	-1405.99777668	Eh
Final Gibbs free energy	-1406.06378413	Eh

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