/GSH GSH-H_tc_141_OptFreq

Title:	/GSH GSH-H_tc_141_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302704
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_141_OptFreq
N	-0.828339	1.541493	2.435440
H	-0.793913	2.227809	3.173206
C	-1.230756	0.200672	2.799957
H	-1.897958	0.254472	3.663636
C	-0.066224	-0.702893	3.173552
O	0.134343	-1.783535	2.676288
C	-0.720967	2.105253	1.191565
C	-0.770469	1.217481	-0.065096
O	-0.592548	3.300075	1.056327
N	-0.004898	-0.020401	0.050199
H	-0.292479	1.830619	-0.829023
C	-2.214585	0.946894	-0.482407
H	-0.486551	-0.905759	0.041682
H	-2.766883	0.418245	0.294522
H	-2.692567	1.910871	-0.648748
O	0.715042	-0.156794	4.110048
H	1.443020	-0.762959	4.333350
H	-1.779926	-0.288393	2.001868
S	-2.207626	-0.036677	-2.008270
H	-3.531724	-0.203534	-2.087309
C	1.324572	-0.010825	0.024093
O	1.957184	1.060561	-0.026046
C	2.067479	-1.329377	0.057133
H	1.384180	-2.170980	-0.046791
H	2.708649	-1.323339	-0.827262
C	2.911727	-1.545181	1.336349
H	3.786426	-2.153650	1.090243
H	2.322588	-2.106098	2.058582
C	3.369401	-0.274380	2.058335
H	2.508020	0.326144	2.350912
N	4.172035	0.595658	1.146393
H	4.934573	0.087609	0.702875
H	3.424893	0.922012	0.433439
C	4.091475	-0.643606	3.340464
O	3.507545	-1.085617	4.290855
O	5.409570	-0.439330	3.272655
H	5.817361	-0.705664	4.110404
H	4.569954	1.398816	1.629699

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	1.446587
N1	C7	1.369883
N1	H2	1.008223
C3	C5	1.520572
C3	H4	1.092700
C3	H18	1.085227
C5	O16	1.336273
C5	O6	1.206352
C7	C8	1.539411
C7	O9	1.209289
C8	C12	1.527363
C8	N10	1.460049
C8	H11	1.089953
N10	C21	1.329761
N10	H13	1.007929
C12	S19	1.815411
C12	H14	1.090010
C12	H15	1.088755
O16	H17	0.973269
S19	H20	1.336908
C21	C23	1.513797
C21	O22	1.245223
C23	C26	1.547811
C23	H25	1.092378
C23	H24	1.089033
C26	C29	1.531556
C26	H27	1.093573
C26	H28	1.087811
C29	C34	1.517094
C29	N31	1.494264
C29	H30	1.090049
N31	H33	1.083066
N31	H38	1.018326
N31	H32	1.017981
C34	O36	1.335553
C34	O35	1.199830
O36	H37	0.969046

Total SCF energy

	Value	Units
Total Energy	-1406.22858445	Eh
Nuclear Repulsion	1916.52607378	Eh
Electronic Energy	-3322.75465823	Eh
One Electron Energy	-5716.19638159	Eh
Two Electron Energy	2393.44172335	Eh
Potential Energy	-2806.86558639	Eh
Kinetic Energy	1400.63700194	Eh
Virial Ratio	2.00399217
Dispersion correction	-0.083066760	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.44962	0.62600	3.07562
y	-3.40284	2.30757	-1.09527
z	-2.43620	2.87804	0.44184
μ [Debye]			8.37417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22858445	Eh
Final Single Point Energy	-1406.31735651
Nuclear Repulsion	1916.52607378	Eh
Zero point vibrational energy	0.31056005	Eh
Dispersion correction	-0.083066760	Eh


Total enthalpy	-1405.98325809	Eh
Final Gibbs free energy	-1406.04890809	Eh

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