halauxifen_CONF10_octanol

Title:	halauxifen_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377833
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9Cl2FN2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
halauxifen_CONF10_octanol
Cl	-4.940527	-0.719341	-0.172735
Cl	5.314927	1.187645	-0.434035
F	1.603691	-2.061512	0.376560
O	4.193674	-1.477483	0.167961
O	-2.733772	3.026974	0.330140
O	-4.501802	1.881398	1.059691
N	-1.303479	0.858714	0.166727
N	-2.954865	-2.788098	-0.860183
C	0.924420	0.132845	-0.186039
C	-0.524528	-0.170137	-0.152545
C	1.920190	-0.804230	0.050177
C	-1.043311	-1.407671	-0.490275
C	1.341644	1.436082	-0.465410
C	-2.428923	-1.606982	-0.493238
C	3.277116	-0.507011	-0.021643
C	-2.616905	0.699470	0.176904
C	2.678614	1.773772	-0.538827
C	-3.230355	-0.505680	-0.132269
C	3.640967	0.801021	-0.316851
C	-3.401623	1.913093	0.572761
C	4.642750	-1.627401	1.513596
H	-0.408360	-2.226071	-0.796818
H	0.593593	2.196042	-0.642095
H	2.970544	2.788450	-0.770801
H	-2.350193	-3.584593	-0.964571
H	-3.929380	-2.986911	-0.717154
H	3.826328	-1.901133	2.185471
H	5.117081	-0.717351	1.887497
H	5.378429	-2.428841	1.511647
H	-3.262608	3.787825	0.615519

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	C18	1.723942
Cl2	C19	1.722020
F3	C11	1.336958
O4	C15	1.348275
O4	C21	1.426492
O5	C20	1.321219
O5	H30	0.969537
O6	C20	1.203536
N7	C10	1.329373
N7	C16	1.323084
N8	H26	1.004820
N8	H25	1.005450
N8	C14	1.343986
C9	C13	1.396621
C9	C11	1.387611
C9	C10	1.480665
C10	C12	1.383722
C11	C15	1.390951
C12	C14	1.399877
C12	H22	1.080236
C13	H23	1.080896
C13	C17	1.380910
C14	C18	1.409063
C15	C19	1.389418
C16	C18	1.387190
C16	C20	1.498455
C17	H24	1.081021
C17	C19	1.386233
C21	H29	1.087903
C21	H28	1.092238
C21	H27	1.092195

Solvation input


CPCM Dielectric	-0.03044941Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.36154391	Eh
Nuclear Repulsion	1886.07371181	Eh
Electronic Energy	-3742.43525572	Eh
One Electron Energy	-6300.81939366	Eh
Two Electron Energy	2558.38413794	Eh
Potential Energy	-3707.74227325	Eh
Kinetic Energy	1851.38072935	Eh
Virial Ratio	2.00269032
Dispersion correction	-0.013537942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.30470	-5.10356	0.20115
y	-3.46273	2.27888	-1.18385
z	2.68953	-2.85164	-0.16211
μ [Debye]			3.07991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.36154391	Eh
Final Single Point Energy	-1856.37508185
CPCM Dielectric	-0.03044941	Eh
Nuclear Repulsion	1886.07371181	Eh
Dispersion correction	-0.013537942	Eh

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