/GSH GSH-H_tt_080_OptFreq

Title:	/GSH GSH-H_tt_080_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302399
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_tt_080_OptFreq
N	-2.664108	2.001155	1.251890
H	-2.298302	2.936288	1.147588
C	-3.889456	1.889628	2.002131
H	-4.672563	1.413060	1.404379
C	-4.327334	3.289673	2.403359
O	-3.700899	4.271025	2.120784
C	-2.047193	0.923639	0.739826
C	-0.811921	1.209258	-0.119487
O	-2.454075	-0.218574	0.887669
N	-0.015963	0.005130	-0.131643
H	-0.209664	2.011165	0.309806
C	-1.285230	1.610518	-1.527587
H	-0.533559	-0.855871	-0.038828
H	-1.971315	0.850482	-1.907653
H	-1.833270	2.551369	-1.476870
O	-5.467400	3.366827	3.103024
H	-5.854685	2.497360	3.247303
H	-3.749234	1.277712	2.898840
S	0.028073	1.719830	-2.760838
H	0.764599	2.645013	-2.135001
C	1.326799	0.023289	-0.094975
O	2.002200	1.038722	-0.058661
C	1.995061	-1.353630	-0.087781
H	2.157612	-1.632317	0.957788
H	1.346955	-2.108204	-0.531981
C	3.327000	-1.237663	-0.821532
H	3.786796	-0.302267	-0.487934
H	3.158353	-1.153226	-1.899870
C	4.299455	-2.382810	-0.544513
H	4.455354	-2.516697	0.525819
N	5.627008	-2.058198	-1.188401
H	5.634765	-2.555760	-2.095061
H	5.733747	-1.053970	-1.332521
C	3.884048	-3.698651	-1.198590
O	4.410270	-4.085885	-2.211726
O	2.908887	-4.302496	-0.546271
H	2.662335	-5.115782	-1.012766
H	6.419795	-2.396645	-0.643643

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	1.441103
N1	C7	1.343069
N1	H2	1.009538
C3	C5	1.520805
C3	H18	1.094619
C3	H4	1.094386
C5	O16	1.339864
C5	O6	1.198049
C7	C8	1.531631
C7	O9	1.221500
C8	C12	1.538758
C8	N10	1.443475
C8	H11	1.090899
N10	C21	1.343385
N10	H13	1.008882
C12	S19	1.804888
C12	H14	1.092162
C12	H15	1.090009
O16	H17	0.962694
S19	H20	1.337948
C21	C23	1.530533
C21	O22	1.220078
C23	C26	1.525090
C23	H24	1.094214
C23	H25	1.089375
C26	C29	1.527668
C26	H28	1.094707
C26	H27	1.094379
C29	C34	1.527029
C29	N31	1.510749
C29	H30	1.089881
N31	H32	1.034244
N31	H33	1.020116
N31	H38	1.019715
C34	O36	1.319503
C34	O35	1.205531
O36	H37	0.969453

Total SCF energy

	Value	Units
Total Energy	-1406.22064771	Eh
Nuclear Repulsion	1695.39721897	Eh
Electronic Energy	-3101.61786668	Eh
One Electron Energy	-5277.09250317	Eh
Two Electron Energy	2175.47463649	Eh
Potential Energy	-2806.83886197	Eh
Kinetic Energy	1400.61821426	Eh
Virial Ratio	2.00399997
Dispersion correction	-0.073837876	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.29203	-5.04494	6.24708
y	-6.38126	1.65076	-4.73050
z	-1.05630	0.62674	-0.42957
μ [Debye]			19.94756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22064771	Eh
Final Single Point Energy	-1406.29933186
Nuclear Repulsion	1695.39721897	Eh
Zero point vibrational energy	0.30903931	Eh
Dispersion correction	-0.073837876	Eh


Total enthalpy	-1405.96491431	Eh
Final Gibbs free energy	-1406.03294918	Eh

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