/GSH GSH-H_ct_047_OptFreq

Title:	/GSH GSH-H_ct_047_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303086
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_047_OptFreq
N	-1.298969	-2.279380	2.596503
H	-2.255631	-2.341437	2.293941
C	-0.863217	-3.000229	3.780151
H	-0.448532	-2.322863	4.524070
C	0.220687	-4.042099	3.477552
O	1.065731	-4.320765	4.271951
C	-0.395177	-1.577661	1.880941
C	-0.862637	-1.060774	0.504448
O	0.740446	-1.392384	2.277207
N	0.023576	0.003005	0.056891
H	-1.843039	-0.597903	0.637101
C	-1.026092	-2.153507	-0.568917
H	-0.350151	0.939049	0.114727
H	-1.415816	-1.669554	-1.462705
H	-0.073642	-2.613824	-0.814944
O	0.159866	-4.646410	2.273485
H	-0.615056	-4.373167	1.764241
H	-1.724146	-3.510949	4.213018
S	-2.195678	-3.440683	-0.043727
H	-2.390124	-3.972597	-1.254641
C	1.369677	0.006751	-0.003689
O	1.940989	1.111291	-0.041542
C	2.164274	-1.269780	-0.157935
H	1.569001	-2.134083	0.106154
H	2.402899	-1.355942	-1.222310
C	3.442241	-1.347986	0.688895
H	3.776915	-2.384782	0.667374
H	3.204088	-1.122904	1.730400
C	4.642890	-0.511107	0.246936
H	5.517754	-0.822663	0.823548
N	4.427086	0.946719	0.508131
H	3.398080	1.159152	0.218506
H	4.527851	1.155416	1.498707
C	5.014163	-0.737496	-1.216638
O	4.851843	-1.775832	-1.782752
O	5.582388	0.353745	-1.760744
H	5.845583	0.149434	-2.669354
H	5.083034	1.518150	-0.021701

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	1.452765
N1	C7	1.349548
N1	H2	1.005285
C3	C5	1.533593
C3	H18	1.090600
C3	H4	1.088211
C5	O16	1.348580
C5	O6	1.192822
C7	C8	1.542862
C7	O9	1.216961
C8	C12	1.540421
C8	N10	1.455097
C8	H11	1.092261
N10	C21	1.347469
N10	H13	1.009552
C12	S19	1.816749
C12	H14	1.088555
C12	H15	1.086086
O16	H17	0.966693
S19	H20	1.336808
C21	C23	1.511525
C21	O22	1.244122
C23	C26	1.535069
C23	H25	1.094194
C23	H24	1.082180
C26	C29	1.528807
C26	H28	1.091839
C26	H27	1.089686
C29	C34	1.526809
C29	N31	1.496680
C29	H30	1.093131
N31	H32	1.089892
N31	H38	1.018589
N31	H33	1.017324
C34	O36	1.345265
C34	O35	1.193723
O36	H37	0.967774

Total SCF energy

	Value	Units
Total Energy	-1406.22694426	Eh
Nuclear Repulsion	1859.46191809	Eh
Electronic Energy	-3265.68886236	Eh
One Electron Energy	-5602.98100646	Eh
Two Electron Energy	2337.29214411	Eh
Potential Energy	-2806.86540103	Eh
Kinetic Energy	1400.63845677	Eh
Virial Ratio	2.00398996
Dispersion correction	-0.081688380	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.42570	-0.55085	0.87485
y	5.33973	-2.01262	3.32711
z	-2.73845	0.99174	-1.74671
μ [Debye]			9.80687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22694426	Eh
Final Single Point Energy	-1406.31424633
Nuclear Repulsion	1859.46191809	Eh
Zero point vibrational energy	0.31019853	Eh
Dispersion correction	-0.081688380	Eh


Total enthalpy	-1405.98039124	Eh
Final Gibbs free energy	-1406.04606366	Eh

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