tecloftalam_CONF19_octanol

Title:	tecloftalam_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400719
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_CONF19_octanol
Cl	0.298757	-2.516211	0.021887
Cl	4.221494	2.290487	-0.024864
Cl	3.345357	-2.994396	-0.241231
Cl	5.299040	-0.593761	-0.277885
Cl	-3.146818	-1.520762	0.945957
Cl	-6.164096	-0.719337	0.800732
O	-1.003492	0.830465	1.316608
O	0.312208	2.848819	-0.630936
O	1.586629	3.328193	1.146715
N	-1.350312	0.116214	-0.808060
C	0.881179	0.112353	0.083589
C	1.761587	1.190097	0.114637
C	-0.588888	0.381311	0.270067
C	1.372858	-1.179803	-0.014444
C	3.128138	0.972192	0.008280
C	-2.720611	0.434665	-0.865487
C	2.743011	-1.403079	-0.118124
C	3.621211	-0.324201	-0.120166
C	-3.652489	-0.246395	-0.082523
C	-3.146889	1.426272	-1.737399
C	1.224126	2.578801	0.284782
C	-4.998776	0.097806	-0.168175
C	-4.490726	1.743513	-1.832208
C	-5.419142	1.088446	-1.041195
H	-0.890384	-0.099542	-1.682537
H	-2.413944	1.948600	-2.338575
H	-4.818118	2.515652	-2.514615
H	-6.468382	1.342774	-1.101808
H	-0.077895	3.726030	-0.479446

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	1.714934
Cl2	C15	1.713017
Cl3	C17	1.705950
Cl4	C18	1.706648
Cl5	C19	1.713909
Cl6	C22	1.721765
O7	C13	1.211975
O8	H29	0.971920
O8	C21	1.320244
O9	C21	1.198301
N10	C13	1.346254
N10	H25	1.011333
N10	C16	1.407987
C11	C13	1.506058
C11	C14	1.386011
C11	C12	1.391982
C12	C15	1.387896
C12	C21	1.498770
C14	C17	1.392092
C15	C18	1.392930
C16	C19	1.394730
C16	C20	1.387526
C17	C18	1.391121
C19	C22	1.392228
C20	C23	1.384026
C20	H26	1.082334
C22	C24	1.385727
C23	H27	1.081232
C23	C24	1.384475
C24	H28	1.081324

Solvation input


CPCM Dielectric	-0.03660438Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3578.30695787	Eh
Nuclear Repulsion	3011.64047408	Eh
Electronic Energy	-6589.94743195	Eh
One Electron Energy	-10924.84001836	Eh
Two Electron Energy	4334.89258641	Eh
Potential Energy	-7149.54872177	Eh
Kinetic Energy	3571.24176391	Eh
Virial Ratio	2.00197836
Dispersion correction	-0.018393984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.97505	18.28859	-0.68646
y	17.01488	-16.43284	0.58204
z	-9.30603	5.98792	-3.31811
μ [Debye]			8.73870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3578.30695787	Eh
Final Single Point Energy	-3578.32535185
CPCM Dielectric	-0.03660438	Eh
Nuclear Repulsion	3011.64047408	Eh
Dispersion correction	-0.018393984	Eh

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