SafraninO_0a

Title:	SafraninO_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285168
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C20H19N4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
SafraninO_0a
N	0.000000	-0.394572	0.000013
N	-0.000000	2.370639	-0.000065
N	4.790289	-0.265381	0.000710
N	-4.790289	-0.265382	-0.000700
C	1.193143	0.276377	0.000169
C	-1.193143	0.276377	-0.000181
C	1.142815	1.701412	0.000120
C	-1.142815	1.701412	-0.000213
C	0.000000	-1.837578	0.000054
C	2.420156	-0.375441	0.000368
C	-2.420156	-0.375441	-0.000346
C	2.370453	2.422892	0.000276
C	-2.370453	2.422891	-0.000410
C	3.574308	1.804719	0.000469
C	-3.574308	1.804718	-0.000571
C	3.599126	0.361341	0.000517
C	-3.599126	0.361340	-0.000539
C	-0.000198	-2.513161	1.208678
C	0.000199	-2.513228	-1.208533
C	4.862580	2.570896	0.000633
C	-4.862580	2.570895	-0.000780
C	-0.000199	-3.899541	1.203474
C	0.000198	-3.899608	-1.203252
C	-0.000000	-4.590438	0.000130
H	2.466109	-1.454940	0.000408
H	-2.466108	-1.454941	-0.000326
H	2.297056	3.502797	0.000232
H	-2.297056	3.502796	-0.000427
H	-0.000352	-1.958259	2.138279
H	0.000353	-1.958378	-2.138165
H	4.673258	3.641447	0.000574
H	5.462990	2.342476	0.884716
H	5.463248	2.342424	-0.883262
H	-5.463251	2.342471	0.883125
H	-5.462988	2.342427	-0.884853
H	-4.673258	3.641446	-0.000778
H	-0.000354	-4.439297	2.141035
H	0.000353	-4.439415	-2.140783
H	5.650206	0.247808	0.000823
H	4.847834	-1.265884	0.000751
H	-5.650206	0.247807	-0.000843
H	-4.847834	-1.265885	-0.000684
H	-0.000001	-5.672433	0.000160

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	C9	1.443006
N1	C6	1.368855
N1	C5	1.368855
N2	C7	1.324345
N2	C8	1.324345
N3	C16	1.345975
N3	H40	1.002157
N3	H39	1.001409
N4	C17	1.345975
N4	H42	1.002157
N4	H41	1.001409
C5	C7	1.425923
C5	C10	1.389398
C6	C8	1.425923
C6	C11	1.389398
C7	C12	1.423948
C8	C13	1.423948
C9	C19	1.384625
C9	C18	1.384624
C10	C16	1.390258
C10	H25	1.080477
C11	C17	1.390258
C11	H26	1.080478
C12	C14	1.353294
C12	H27	1.082396
C13	C15	1.353294
C13	H28	1.082396
C14	C20	1.498890
C14	C16	1.443591
C15	C21	1.498890
C15	C17	1.443591
C18	C22	1.386390
C18	H29	1.082624
C19	C23	1.386390
C19	H30	1.082624
C20	H33	1.092827
C20	H32	1.092827
C20	H31	1.087162
C21	H35	1.092828
C21	H34	1.092827
C21	H36	1.087162
C22	C24	1.387579
C22	H37	1.081830
C23	C24	1.387579
C23	H38	1.081830
C24	H43	1.081995

Total SCF energy

	Value	Units
Total Energy	-992.47365879	Eh
Nuclear Repulsion	1939.56817222	Eh
Electronic Energy	-2932.04183101	Eh
One Electron Energy	-5176.41475899	Eh
Two Electron Energy	2244.37292797	Eh
Potential Energy	-1979.69875735	Eh
Kinetic Energy	987.22509855	Eh
Virial Ratio	2.00531648
Dispersion correction	-0.020054396	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	0.25306	-1.10111	-0.84805
z	-0.00002	0.00005	0.00002
μ [Debye]			2.15557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-992.47365879	Eh
Final Single Point Energy	-992.49681536
Nuclear Repulsion	1939.56817222	Eh
Zero point vibrational energy	0.35633308	Eh
Dispersion correction	-0.020054396	Eh


Total enthalpy	-992.11927664	Eh
Final Gibbs free energy	-992.18518894	Eh

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