/GSH GSH-H_tc_193_OptFreq

Title:	/GSH GSH-H_tc_193_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302655
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_tc_193_OptFreq
N	-1.722158	2.527545	-2.030168
H	-1.619824	2.776216	-3.004161
C	-2.904235	3.025398	-1.348837
H	-3.809838	2.580998	-1.760976
C	-3.069673	4.547832	-1.461547
O	-4.151879	5.038301	-1.577131
C	-0.762667	1.703900	-1.585916
C	-0.843703	1.206280	-0.129783
O	0.136762	1.337409	-2.339505
N	-0.043232	0.002962	0.019020
H	-1.871271	0.881750	0.042359
C	-0.509523	2.286609	0.934324
H	-0.523657	-0.874109	-0.084070
H	-1.432478	2.651851	1.384779
H	0.062268	1.816777	1.730757
O	-1.949200	5.276739	-1.413085
H	-1.173286	4.737026	-1.191440
H	-2.861648	2.779402	-0.289174
S	0.347285	3.777626	0.389984
H	1.458774	3.165382	-0.028416
C	1.304939	-0.023117	-0.005879
O	1.999103	0.986800	0.013568
C	1.940896	-1.402674	-0.076715
H	2.168367	-1.711994	0.946326
H	1.241757	-2.138007	-0.482039
C	3.243129	-1.374809	-0.875761
H	3.720847	-2.352995	-0.821692
H	3.929987	-0.654592	-0.428761
C	3.088595	-1.047482	-2.367062
H	4.062178	-1.154646	-2.846903
N	2.621247	0.355395	-2.602931
H	1.582316	0.486047	-2.501722
H	3.028801	0.983729	-1.907564
C	2.097048	-1.974295	-3.057642
O	1.043297	-1.604344	-3.496719
O	2.551794	-3.224958	-3.075270
H	1.904954	-3.789972	-3.521978
H	2.860059	0.671271	-3.540817

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	1.452369
N1	C7	1.340289
N1	H2	1.010432
C3	C5	1.535539
C3	H4	1.089709
C3	H18	1.088675
C5	O16	1.337578
C5	O6	1.193771
C7	C8	1.540946
C7	O9	1.229302
C8	C12	1.552775
C8	N10	1.452883
C8	H11	1.091260
N10	C21	1.348653
N10	H13	1.005330
C12	S19	1.803762
C12	H14	1.090026
C12	H15	1.087195
O16	H17	0.970803
S19	H20	1.336155
C21	C23	1.520736
C21	O22	1.225632
C23	C26	1.528091
C23	H24	1.092719
C23	H25	1.092610
C26	C29	1.534602
C26	H28	1.091007
C26	H27	1.089948
C29	C34	1.522842
C29	N31	1.497368
C29	H30	1.090686
N31	H32	1.051994
N31	H33	1.021978
N31	H38	1.018056
C34	O36	1.330888
C34	O35	1.200018
O36	H37	0.968086

Total SCF energy

	Value	Units
Total Energy	-1406.22923164	Eh
Nuclear Repulsion	1888.14331292	Eh
Electronic Energy	-3294.37254456	Eh
One Electron Energy	-5659.49175765	Eh
Two Electron Energy	2365.11921309	Eh
Potential Energy	-2806.88996243	Eh
Kinetic Energy	1400.66073079	Eh
Virial Ratio	2.00397562
Dispersion correction	-0.083513177	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.90949	-4.90777	3.00171
y	-10.74960	6.48481	-4.26479
z	3.55249	-4.10668	-0.55419
μ [Debye]			13.33071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22923164	Eh
Final Single Point Energy	-1406.31831793
Nuclear Repulsion	1888.14331292	Eh
Zero point vibrational energy	0.31104286	Eh
Dispersion correction	-0.083513177	Eh


Total enthalpy	-1405.98336812	Eh
Final Gibbs free energy	-1406.04851426	Eh

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