tecloftalam_CONF2_water

Title:	tecloftalam_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400710
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H5Cl6NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
tecloftalam_CONF2_water
Cl	-0.277753	-1.775757	-1.441097
Cl	3.806635	1.843176	1.497230
Cl	1.810482	-3.028052	0.471931
Cl	3.834419	-1.215318	1.958941
Cl	-3.634815	-0.764404	-1.986767
Cl	-4.987878	-1.961020	0.562798
O	0.251157	1.796596	-2.740568
O	2.798046	3.335050	-0.982962
O	0.739540	3.553114	-0.128771
N	-1.490647	1.192346	-1.445881
C	0.786746	0.604565	-0.785675
C	1.749121	1.407556	-0.184677
C	-0.179319	1.246605	-1.742999
C	0.824106	-0.768776	-0.601509
C	2.685194	0.846764	0.669699
C	-2.073490	0.640908	-0.293575
C	1.773830	-1.339056	0.240492
C	2.693589	-0.527012	0.894590
C	-3.110723	-0.285708	-0.423142
C	-1.654440	1.021440	0.974425
C	1.699545	2.886592	-0.420539
C	-3.702624	-0.825820	0.712289
C	-2.230842	0.453808	2.097642
C	-3.257168	-0.466366	1.974295
H	-2.110414	1.536744	-2.169760
H	-0.888528	1.776857	1.082451
H	-1.892560	0.748278	3.081202
H	-3.718895	-0.896833	2.852037
H	2.757201	4.299497	-1.102859

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	C14	1.712604
Cl2	C15	1.713264
Cl3	C17	1.705173
Cl4	C18	1.705316
Cl5	C19	1.717191
Cl6	C22	1.721309
O7	C13	1.217762
O8	C21	1.313065
O8	H29	0.972729
O9	C21	1.204570
N10	C13	1.345661
N10	C16	1.404136
N10	H25	1.013273
C11	C13	1.503983
C11	C12	1.390021
C11	C14	1.386138
C12	C21	1.498545
C12	C15	1.385886
C14	C17	1.391460
C15	C18	1.392087
C16	C20	1.388608
C16	C19	1.396874
C17	C18	1.390401
C19	C22	1.389702
C20	C23	1.384219
C20	H26	1.081178
C22	C24	1.385748
C23	H27	1.080989
C23	C24	1.383936
C24	H28	1.081168

Solvation input


CPCM Dielectric	-0.03364353Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3578.29616879	Eh
Nuclear Repulsion	3125.95261478	Eh
Electronic Energy	-6704.24878357	Eh
One Electron Energy	-11152.95955703	Eh
Two Electron Energy	4448.71077345	Eh
Potential Energy	-7149.53326767	Eh
Kinetic Energy	3571.23709887	Eh
Virial Ratio	2.00197665
Dispersion correction	-0.020760923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.14345	6.29248	0.14903
y	16.23326	-15.83902	0.39424
z	1.99732	-0.41783	1.57949
μ [Debye]			4.15522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3578.29616879	Eh
Final Single Point Energy	-3578.31692972
CPCM Dielectric	-0.03364353	Eh
Nuclear Repulsion	3125.95261478	Eh
Dispersion correction	-0.020760923	Eh

Report data

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