/GSH GSH-H_ct_223_OptFreq

Title:	/GSH GSH-H_ct_223_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302915
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_223_OptFreq
N	-0.731920	-2.457773	1.529186
H	-0.786616	-1.600141	2.048106
C	-0.758185	-3.726864	2.215218
H	-0.955297	-3.564245	3.275655
C	0.553089	-4.484871	2.090889
O	1.599173	-4.010466	1.730704
C	-0.760272	-2.434063	0.173653
C	-0.932774	-1.052444	-0.470378
O	-0.728689	-3.447830	-0.493143
N	-0.030896	-0.020136	0.039525
H	-1.930662	-0.730833	-0.152646
C	-0.963064	-1.124221	-1.998516
H	-0.408642	0.916640	-0.012908
H	-1.698176	-1.864770	-2.306586
H	-1.283078	-0.155899	-2.386264
O	0.396761	-5.754753	2.467855
H	1.248135	-6.205309	2.388555
H	-1.553517	-4.360925	1.821257
S	0.615088	-1.470143	-2.797260
H	0.650961	-2.771431	-2.488925
C	1.319225	0.013216	0.063512
O	1.877929	1.121609	0.098748
C	2.166799	-1.237779	0.148019
H	1.597020	-2.153593	0.037559
H	2.836776	-1.195816	-0.712574
C	2.965061	-1.360376	1.460316
H	3.656505	-2.195893	1.334740
H	2.302786	-1.653463	2.272114
C	3.734536	-0.114965	1.919683
H	3.058409	0.590364	2.405022
N	4.324275	0.623661	0.766314
H	4.881907	0.010153	0.174935
H	3.467639	0.998297	0.252865
C	4.865615	-0.448547	2.877735
O	6.010248	-0.158210	2.654391
O	4.421174	-1.080082	3.959315
H	5.171959	-1.271155	4.540040
H	4.943303	1.366435	1.088492

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	1.442887
N1	C7	1.356037
N1	H2	1.003894
C3	C5	1.519695
C3	H4	1.090791
C3	H18	1.090776
C5	O16	1.333845
C5	O6	1.203779
C7	C8	1.534081
C7	O9	1.213811
C8	C12	1.530123
C8	N10	1.462547
C8	H11	1.095522
N10	C21	1.350746
N10	H13	1.011430
C12	S19	1.802281
C12	H15	1.091057
C12	H14	1.087984
O16	H17	0.966502
S19	H20	1.337800
C21	C23	1.513444
C21	O22	1.241743
C23	C26	1.540901
C23	H25	1.091444
C23	H24	1.084235
C26	C29	1.534327
C26	H27	1.091766
C26	H28	1.087899
C29	C34	1.519368
C29	N31	1.491181
C29	H30	1.090959
N31	H33	1.066680
N31	H38	1.019170
N31	H32	1.018369
C34	O36	1.328977
C34	O35	1.201816
O36	H37	0.968209

Total SCF energy

	Value	Units
Total Energy	-1406.24070613	Eh
Nuclear Repulsion	1873.64930464	Eh
Electronic Energy	-3279.89001077	Eh
One Electron Energy	-5631.74710285	Eh
Two Electron Energy	2351.85709208	Eh
Potential Energy	-2806.90525551	Eh
Kinetic Energy	1400.66454938	Eh
Virial Ratio	2.00398108
Dispersion correction	-0.081895671	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38871	2.35679	0.96808
y	3.33340	-1.65486	1.67854
z	0.59541	1.13251	1.72791
μ [Debye]			6.59907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24070613	Eh
Final Single Point Energy	-1406.32768018
Nuclear Repulsion	1873.64930464	Eh
Zero point vibrational energy	0.31083501	Eh
Dispersion correction	-0.081895671	Eh


Total enthalpy	-1405.99346631	Eh
Final Gibbs free energy	-1406.05925944	Eh

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