/GSH GSH-H_tc_066_OptFreq

Title:	/GSH GSH-H_tc_066_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302776
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_066_OptFreq
N	-1.897334	1.074492	2.198232
H	-2.304771	1.683823	2.892069
C	-1.499600	-0.225377	2.665560
H	-2.199114	-0.548420	3.438387
C	-0.102202	-0.242079	3.258586
O	0.652436	0.699583	3.239150
C	-1.468905	1.801379	1.121406
C	-0.838390	1.161568	-0.130636
O	-1.706409	2.986986	1.047101
N	0.001117	-0.017446	0.019869
H	-0.211683	1.957396	-0.529152
C	-1.956049	0.869497	-1.141189
H	-0.464775	-0.907682	-0.087893
H	-2.598356	1.744637	-1.211290
H	-1.521251	0.676583	-2.119870
O	0.207043	-1.431667	3.781404
H	1.098151	-1.390829	4.172235
H	-1.564045	-0.982471	1.884682
S	-2.943916	-0.579740	-0.644192
H	-2.884556	-1.234835	-1.807087
C	1.334420	0.023922	0.016698
O	1.977710	1.083954	0.024970
C	2.079651	-1.297393	0.026914
H	1.430152	-2.131537	-0.238607
H	2.834171	-1.221647	-0.758940
C	2.741101	-1.602734	1.386273
H	3.558011	-2.313286	1.232820
H	2.024257	-2.094047	2.041975
C	3.247653	-0.378781	2.153995
H	2.407480	0.268392	2.412663
N	4.148894	0.462898	1.309025
H	4.904101	-0.069041	0.880729
H	3.477104	0.863772	0.577372
C	3.846382	-0.794000	3.480203
O	3.200002	-1.381722	4.303838
O	5.122882	-0.427059	3.623686
H	5.435255	-0.697163	4.500275
H	4.566634	1.219639	1.848411

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	1.437445
N1	C7	1.368017
N1	H2	1.009306
C3	C5	1.518117
C3	H4	1.091301
C3	H18	1.089548
C5	O16	1.335699
C5	O6	1.206890
C7	C8	1.540947
C7	O9	1.211443
C8	C12	1.534824
C8	N10	1.455162
C8	H11	1.088540
N10	C21	1.333948
N10	H13	1.010539
C12	S19	1.822958
C12	H15	1.088155
C12	H14	1.087815
O16	H17	0.973905
S19	H20	1.336038
C21	C23	1.517019
C21	O22	1.239983
C23	C26	1.542273
C23	H25	1.092064
C23	H24	1.090021
C26	C29	1.531030
C26	H27	1.093514
C26	H28	1.088668
C29	C34	1.513179
C29	N31	1.494869
C29	H30	1.091619
N31	H33	1.071129
N31	H38	1.018872
N31	H32	1.018201
C34	O36	1.335921
C34	O35	1.200666
O36	H37	0.968990

Total SCF energy

	Value	Units
Total Energy	-1406.23029715	Eh
Nuclear Repulsion	1923.63269768	Eh
Electronic Energy	-3329.86299483	Eh
One Electron Energy	-5730.75351570	Eh
Two Electron Energy	2400.89052088	Eh
Potential Energy	-2806.87789766	Eh
Kinetic Energy	1400.64760051	Eh
Virial Ratio	2.00398580
Dispersion correction	-0.083548984	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.37053	-2.28289	4.08764
y	-5.56535	3.58858	-1.97677
z	-7.00625	6.36942	-0.63683
μ [Debye]			11.65406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23029715	Eh
Final Single Point Energy	-1406.32031341
Nuclear Repulsion	1923.63269768	Eh
Zero point vibrational energy	0.31120019	Eh
Dispersion correction	-0.083548984	Eh


Total enthalpy	-1405.98544224	Eh
Final Gibbs free energy	-1406.05044085	Eh

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