METHYLENE_BLUE

Title:	METHYLENE_BLUE
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285881
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H18N3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
METHYLENE_BLUE
S	-0.000000	-1.323947	-0.000071
N	-4.993534	-0.533969	-0.000304
N	4.993534	-0.533970	-0.000044
N	-0.000000	1.775005	0.000363
C	-1.354123	-0.263708	0.000052
C	1.354123	-0.263708	0.000059
C	-1.168566	1.153152	0.000267
C	1.168566	1.153152	0.000256
C	-3.763452	-0.002963	-0.000060
C	3.763452	-0.002963	0.000049
C	-2.613897	-0.820641	-0.000081
C	2.613897	-0.820641	-0.000032
C	-2.343875	1.960127	0.000411
C	2.343874	1.960127	0.000339
C	-3.582576	1.420625	0.000273
C	3.582576	1.420625	0.000236
C	-5.170383	-1.977013	0.000290
C	-6.176896	0.315452	-0.000655
C	6.176895	0.315453	-0.000030
C	5.170382	-1.977013	-0.000165
H	-2.710847	-1.895980	-0.000306
H	2.710847	-1.895980	-0.000183
H	-2.199795	3.032275	0.000687
H	2.199795	3.032275	0.000487
H	-4.441811	2.072938	0.000530
H	4.441811	2.072938	0.000306
H	-4.725387	-2.428781	0.889102
H	-4.725997	-2.429478	-0.888479
H	-6.230788	-2.205436	0.000764
H	-6.211097	0.948273	-0.888751
H	-6.213410	0.946009	0.888992
H	-7.060399	-0.313992	-0.002701
H	6.212343	0.947007	0.888937
H	6.212161	0.947277	-0.888810
H	7.060400	-0.313993	-0.000219
H	4.725653	-2.429204	0.888569
H	6.230787	-2.205437	-0.000135
H	4.725729	-2.429056	-0.889013

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C6	1.719813
S1	C5	1.719813
N2	C18	1.456661
N2	C17	1.453840
N2	C9	1.339802
N3	C19	1.456661
N3	C20	1.453839
N3	C10	1.339802
N4	C8	1.323725
N4	C7	1.323725
C5	C7	1.428959
C5	C11	1.377391
C6	C8	1.428959
C6	C12	1.377391
C7	C13	1.425679
C8	C14	1.425678
C9	C15	1.435033
C9	C11	1.410700
C10	C16	1.435033
C10	C12	1.410700
C11	H21	1.079701
C12	H22	1.079701
C13	C15	1.351089
C13	H23	1.081786
C14	C16	1.351090
C14	H24	1.081786
C15	H25	1.078794
C16	H26	1.078794
C17	H28	1.091840
C17	H27	1.091834
C17	H29	1.084729
C18	H31	1.091058
C18	H30	1.091030
C18	H32	1.084796
C19	H33	1.091045
C19	H34	1.091043
C19	H35	1.084796
C20	H38	1.091838
C20	H36	1.091837
C20	H37	1.084729

Total SCF energy

	Value	Units
Total Energy	-1182.81792455	Eh
Nuclear Repulsion	1579.35751317	Eh
Electronic Energy	-2762.17543772	Eh
One Electron Energy	-4729.71626819	Eh
Two Electron Energy	1967.54083048	Eh
Potential Energy	-2360.68526930	Eh
Kinetic Energy	1177.86734476	Eh
Virial Ratio	2.00420300
Dispersion correction	-0.015183757	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00000	0.00000	-0.00000
y	-4.56631	3.80517	-0.76114
z	-0.00093	0.00081	-0.00013
μ [Debye]			1.93467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1182.81792455	Eh
Final Single Point Energy	-1182.83637532
Nuclear Repulsion	1579.35751317	Eh
Zero point vibrational energy	0.31651658	Eh
Dispersion correction	-0.015183757	Eh


Total enthalpy	-1182.50015798	Eh
Final Gibbs free energy	-1182.56471228	Eh

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