tecloftalam_CONF6_octanol

Title:	tecloftalam_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400715
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_CONF6_octanol
Cl	1.222774	-3.420404	-0.579118
Cl	2.440509	2.604357	0.235441
Cl	3.589140	-2.093932	-2.059672
Cl	4.200098	0.907729	-1.638892
Cl	-3.613097	0.342494	2.150973
Cl	-4.733377	2.498995	0.191756
O	0.002419	-2.509939	2.157683
O	-0.398207	2.213379	0.975170
O	-0.170477	0.776709	2.676714
N	-1.607562	-1.472391	0.976673
C	0.753372	-1.002838	0.511957
C	0.991082	0.360219	0.658343
C	-0.316638	-1.718834	1.298000
C	1.559165	-1.757784	-0.328881
C	2.060460	0.951237	-0.005696
C	-2.097235	-0.507284	0.083955
C	2.613292	-1.164956	-1.014295
C	2.877080	0.189082	-0.835799
C	-3.058444	0.406612	0.526020
C	-1.654026	-0.441442	-1.230721
C	0.088186	1.141877	1.560640
C	-3.544208	1.376324	-0.343155
C	-2.117031	0.551766	-2.075548
C	-3.063766	1.462302	-1.639516
H	-2.281374	-1.940057	1.572390
H	-0.952584	-1.176082	-1.600940
H	-1.751580	0.605209	-3.091702
H	-3.437019	2.229955	-2.303430
H	-0.963381	2.714319	1.586574

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	1.714667
Cl2	C15	1.713298
Cl3	C17	1.705312
Cl4	C18	1.706396
Cl5	C19	1.718204
Cl6	C22	1.720652
O7	C13	1.211074
O8	C21	1.314332
O8	H29	0.971688
O9	C21	1.202446
N10	H25	1.013712
N10	C16	1.402910
N10	C13	1.352949
C11	C14	1.387896
C11	C13	1.508455
C11	C12	1.391352
C12	C21	1.496780
C12	C15	1.390618
C14	C17	1.390116
C15	C18	1.391697
C16	C19	1.398052
C16	C20	1.388936
C17	C18	1.390994
C19	C22	1.389882
C20	C23	1.383679
C20	H26	1.081101
C22	C24	1.385196
C23	C24	1.384018
C23	H27	1.081194
C24	H28	1.081384

Solvation input


CPCM Dielectric	-0.03224489Eh
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	-3578.30340904	Eh
Nuclear Repulsion	3143.18702631	Eh
Electronic Energy	-6721.49043535	Eh
One Electron Energy	-11186.86440740	Eh
Two Electron Energy	4465.37397205	Eh
Potential Energy	-7149.54229455	Eh
Kinetic Energy	3571.23888551	Eh
Virial Ratio	2.00197817
Dispersion correction	-0.022157028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.91700	12.04042	-0.87658
y	1.28428	0.06522	1.34950
z	-1.16493	-1.14807	-2.31300
μ [Debye]			7.16206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3578.30340904	Eh
Final Single Point Energy	-3578.32556607
CPCM Dielectric	-0.03224489	Eh
Nuclear Repulsion	3143.18702631	Eh
Dispersion correction	-0.022157028	Eh

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