/GSH GSH-H_tc_303_OptFreq

Title:	/GSH GSH-H_tc_303_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302550
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_303_OptFreq
N	-3.337658	1.403413	-0.165161
H	-4.257994	0.985989	-0.102413
C	-3.291252	2.827222	0.067109
H	-2.507106	3.109512	0.772386
C	-4.625100	3.265893	0.644716
O	-5.568491	2.539691	0.789852
C	-2.313175	0.534957	-0.247599
C	-0.883229	1.106433	-0.308055
O	-2.476034	-0.672912	-0.291188
N	-0.024776	-0.050212	-0.123009
H	-0.723223	1.811831	0.510697
C	-0.600744	1.828181	-1.632638
H	-0.538077	-0.926252	-0.170703
H	-1.367616	2.579308	-1.806186
H	0.365292	2.322650	-1.566426
O	-4.607572	4.567973	0.946834
H	-5.480059	4.809889	1.286610
H	-3.136092	3.403891	-0.849695
S	-0.598325	0.626227	-2.993937
H	-0.389272	1.521209	-3.964613
C	1.293773	-0.013943	-0.069985
O	1.921680	1.065503	-0.025821
C	2.002661	-1.353313	-0.099470
H	1.340357	-2.115166	0.313156
H	2.134530	-1.612197	-1.155495
C	3.338139	-1.398321	0.653875
H	3.588812	-2.442237	0.841186
H	3.238447	-0.921313	1.631854
C	4.544969	-0.787909	-0.067307
H	5.449361	-1.021119	0.498137
N	4.435460	0.693712	-0.203825
H	4.793593	0.958580	-1.127002
H	3.367498	0.958521	-0.137318
C	4.749046	-1.330884	-1.478946
O	4.884574	-0.614083	-2.434955
O	4.770299	-2.657606	-1.498199
H	4.934856	-2.958547	-2.403859
H	4.953470	1.184860	0.518518

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	1.443376
N1	C7	1.345577
N1	H2	1.012521
C3	C5	1.518293
C3	H18	1.094144
C3	H4	1.091782
C5	O16	1.336785
C5	O6	1.199342
C7	C8	1.541099
C7	O9	1.219578
C8	C12	1.534678
C8	N10	1.452244
C8	H11	1.092494
N10	C21	1.320113
N10	H13	1.016464
C12	S19	1.815994
C12	H14	1.087384
C12	H15	1.087248
O16	H17	0.967060
S19	H20	1.336753
C21	C23	1.515686
C21	O22	1.249568
C23	C26	1.533967
C23	H25	1.095262
C23	H24	1.090563
C26	C29	1.532692
C26	H28	1.092666
C26	H27	1.089809
C29	C34	1.526170
C29	N31	1.491922
C29	H30	1.091805
N31	H33	1.102311
N31	H32	1.025022
N31	H38	1.015549
C34	O36	1.327032
C34	O35	1.202549
O36	H37	0.968434

Total SCF energy

	Value	Units
Total Energy	-1406.24946436	Eh
Nuclear Repulsion	1766.71486995	Eh
Electronic Energy	-3172.96433431	Eh
One Electron Energy	-5418.29146713	Eh
Two Electron Energy	2245.32713281	Eh
Potential Energy	-2806.88964035	Eh
Kinetic Energy	1400.64017599	Eh
Virial Ratio	2.00400480
Dispersion correction	-0.077582005	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.31474	-7.54939	4.76535
y	0.84326	-0.46101	0.38224
z	3.49598	-2.43044	1.06554
μ [Debye]			12.44963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24946436	Eh
Final Single Point Energy	-1406.33163362
Nuclear Repulsion	1766.71486995	Eh
Zero point vibrational energy	0.30899926	Eh
Dispersion correction	-0.077582005	Eh


Total enthalpy	-1405.99913578	Eh
Final Gibbs free energy	-1406.06570356	Eh

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