Clofentezine_CONF1_gas

Title:	Clofentezine_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343116
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl2N4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Clofentezine_CONF1_gas
Cl	-2.785051	2.196248	0.311588
Cl	2.787175	2.194164	0.303797
N	-0.648481	-1.523864	0.693227
N	0.645833	-1.523956	0.693520
N	-0.647442	0.387247	-0.668718
N	0.645621	0.386432	-0.669676
C	-2.743911	-0.526955	0.126307
C	2.741764	-0.529574	0.124716
C	-1.275043	-0.530990	0.066235
C	1.272887	-0.532084	0.065557
C	-3.510222	0.637802	0.194872
C	3.509856	0.634249	0.190869
C	-3.406229	-1.755514	0.127615
C	3.402424	-1.759026	0.127574
C	-4.895362	0.569206	0.235529
C	4.894937	0.563684	0.229941
C	-4.785621	-1.827676	0.160736
C	4.781699	-1.833145	0.160055
C	-5.531373	-0.659438	0.209184
C	5.529150	-0.665929	0.205405
H	-2.817970	-2.662346	0.095847
H	2.812689	-2.664961	0.098368
H	-5.469665	1.483001	0.295381
H	5.470818	1.476616	0.287903
H	-5.275732	-2.791340	0.149037
H	5.270390	-2.797522	0.149650
H	-6.611941	-0.700115	0.236574
H	6.609667	-0.708168	0.232234

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.722861
Cl2	C12	1.722892
N3	C9	1.330976
N3	N4	1.294314
N4	C10	1.330919
N5	N6	1.293064
N5	C9	1.333116
N6	C10	1.333305
C7	C9	1.470101
C7	C11	1.395920
C7	C13	1.395716
C8	C12	1.396003
C8	C10	1.470070
C8	C14	1.395719
C11	C15	1.387433
C12	C16	1.387428
C13	C17	1.381675
C13	H21	1.081389
C14	C18	1.381647
C14	H22	1.081369
C15	H23	1.080938
C15	C19	1.383752
C16	C20	1.383754
C16	H24	1.080946
C17	C19	1.386821
C17	H25	1.081200
C18	C20	1.386771
C18	H26	1.081180
C19	H27	1.081680
C20	H28	1.081675

Total SCF energy

	Value	Units
Total Energy	-1677.69263511	Eh
Nuclear Repulsion	1635.97037450	Eh
Electronic Energy	-3313.66300961	Eh
One Electron Energy	-5548.44334025	Eh
Two Electron Energy	2234.78033064	Eh
Potential Energy	-3351.03882310	Eh
Kinetic Energy	1673.34618799	Eh
Virial Ratio	2.00259746
Dispersion correction	-0.011900286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01102	0.01044	-0.00058
y	-14.94180	14.05047	-0.89133
z	-0.18733	0.22585	0.03851
μ [Debye]			2.26770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1677.69263511	Eh
Final Single Point Energy	-1677.7045354
Nuclear Repulsion	1635.9703745	Eh
Dispersion correction	-0.011900286	Eh

Report data

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