halauxifen_CONF18_octanol

Title:	halauxifen_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377832
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_CONF18_octanol
Cl	-4.920900	-0.737747	-0.128923
Cl	5.310610	1.321537	0.125000
F	1.620705	-2.015283	0.568127
O	4.189249	-1.358136	0.665982
O	-4.324874	2.161136	-0.653774
O	-3.157307	2.743179	1.161777
N	-1.312102	0.893692	0.106768
N	-2.890264	-2.866652	-0.600852
C	0.937582	0.166102	-0.052054
C	-0.508831	-0.151688	-0.090798
C	1.931454	-0.751092	0.262958
C	-1.004957	-1.418746	-0.344747
C	1.356281	1.473671	-0.313449
C	-2.388560	-1.642067	-0.365283
C	3.282136	-0.422694	0.318525
C	-2.619194	0.714193	0.051579
C	2.686900	1.839581	-0.269538
C	-3.208860	-0.518286	-0.164457
C	3.646231	0.888562	0.040654
C	-3.402220	1.975834	0.269553
C	4.749770	-2.076356	-0.431922
H	-0.353459	-2.256652	-0.541916
H	0.613360	2.220495	-0.553895
H	2.976296	2.859849	-0.479373
H	-2.276570	-3.662795	-0.573926
H	-3.865878	-3.059204	-0.454342
H	5.287750	-1.414984	-1.115042
H	3.986059	-2.618782	-0.994093
H	5.452165	-2.794394	-0.013187
H	-4.808877	2.985862	-0.487703

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	1.726414
Cl2	C19	1.721842
F3	C11	1.337113
O4	C15	1.348567
O4	C21	1.426680
O5	H30	0.970573
O5	C20	1.318393
O6	C20	1.202025
N7	C16	1.320513
N7	C10	1.333078
N8	H26	1.005169
N8	H25	1.005579
N8	C14	1.344176
C9	C13	1.397631
C9	C11	1.388618
C9	C10	1.481419
C10	C12	1.384221
C11	C15	1.391142
C12	C14	1.401660
C12	H22	1.079542
C13	H23	1.080505
C13	C17	1.380712
C14	C18	1.405741
C15	C19	1.388946
C16	C18	1.383251
C16	C20	1.500793
C17	H24	1.081077
C17	C19	1.385991
C21	H29	1.088245
C21	H27	1.092469
C21	H28	1.092482

Solvation input


CPCM Dielectric	-0.03371119Eh
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	-1856.36168839	Eh
Nuclear Repulsion	1884.30139867	Eh
Electronic Energy	-3740.66308706	Eh
One Electron Energy	-6297.20376267	Eh
Two Electron Energy	2556.54067561	Eh
Potential Energy	-3707.73537576	Eh
Kinetic Energy	1851.37368737	Eh
Virial Ratio	2.00269422
Dispersion correction	-0.013666875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.39701	-5.26600	-0.86899
y	-6.20521	4.03490	-2.17031
z	-5.45937	3.65747	-1.80190
μ [Debye]			7.50248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.36168839	Eh
Final Single Point Energy	-1856.37535527
CPCM Dielectric	-0.03371119	Eh
Nuclear Repulsion	1884.30139867	Eh
Dispersion correction	-0.013666875	Eh

Report data

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