Clofentezine_CONF3_water

Title:	Clofentezine_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343117
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_CONF3_water
Cl	-2.748872	-0.081347	2.652858
Cl	2.754966	2.628741	0.392387
N	-0.685421	-0.952205	0.643493
N	0.608044	-0.970716	0.683674
N	-0.606677	0.845485	-0.856488
N	0.687511	0.801594	-0.846601
C	-2.739412	0.093168	-0.069393
C	2.740843	-0.078455	0.070779
C	-1.274618	0.002128	-0.073297
C	1.276116	-0.061865	-0.022502
C	-3.500596	0.028642	1.098736
C	3.504943	1.078962	0.224364
C	-3.405015	0.262087	-1.283484
C	3.401029	-1.306350	0.023404
C	-4.883030	0.110898	1.054721
C	4.886612	1.015583	0.307109
C	-4.785417	0.338551	-1.336117
C	4.780417	-1.377503	0.101460
C	-5.524099	0.258985	-0.164831
C	5.522638	-0.213910	0.239405
H	-2.829323	0.314918	-2.197640
H	2.822354	-2.212910	-0.091939
H	-5.456030	0.068479	1.970687
H	5.462390	1.922068	0.433249
H	-5.282037	0.458270	-2.288897
H	5.273727	-2.338246	0.053577
H	-6.603597	0.319132	-0.192883
H	6.601449	-0.257074	0.302837

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	1.729879
Cl2	C12	1.729888
N3	N4	1.294221
N3	C9	1.331049
N4	C10	1.330795
N5	C9	1.330708
N5	N6	1.294970
N6	C10	1.330848
C7	C9	1.467626
C7	C11	1.395740
C7	C13	1.394840
C8	C10	1.467788
C8	C12	1.395368
C8	C14	1.394925
C11	C15	1.385578
C12	C16	1.385595
C13	C17	1.383520
C13	H21	1.081616
C14	C18	1.383426
C14	H22	1.081675
C15	C19	1.385715
C15	H23	1.081259
C16	H24	1.081271
C16	C20	1.385917
C17	C19	1.387045
C17	H25	1.081089
C18	C20	1.387036
C18	H26	1.081053
C19	H27	1.081536
C20	H28	1.081536

Solvation input


CPCM Dielectric	-0.02212424Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1677.70804319	Eh
Nuclear Repulsion	1633.74006801	Eh
Electronic Energy	-3311.44811121	Eh
One Electron Energy	-5544.56197041	Eh
Two Electron Energy	2233.11385920	Eh
Potential Energy	-3351.02542742	Eh
Kinetic Energy	1673.31738423	Eh
Virial Ratio	2.00262392
Dispersion correction	-0.011995721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02267	0.01630	-0.00637
y	-6.42159	5.83709	-0.58450
z	-7.61706	6.93229	-0.68476
μ [Debye]			2.28844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1677.70804319	Eh
Final Single Point Energy	-1677.72003891
CPCM Dielectric	-0.02212424	Eh
Nuclear Repulsion	1633.74006801	Eh
Dispersion correction	-0.011995721	Eh

Report data

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