halauxifen_CONF9_octanol

Title:	halauxifen_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377829
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_CONF9_octanol
Cl	-4.965874	-0.485549	-0.336951
Cl	5.421745	0.189278	-0.815044
F	1.140470	-0.825588	1.588765
O	3.872503	-0.610633	1.500833
O	-2.304666	1.329894	2.548646
O	-4.165150	1.750435	1.392595
N	-1.151991	0.404282	0.373033
N	-3.300791	-1.887100	-2.335082
C	0.932150	-0.167916	-0.658251
C	-0.541929	-0.272316	-0.593704
C	1.718305	-0.424115	0.453791
C	-1.219923	-1.032854	-1.525726
C	1.575788	0.177959	-1.842971
C	-2.616965	-1.115921	-1.474718
C	3.106069	-0.323891	0.436748
C	-2.475115	0.360416	0.430486
C	2.953952	0.282740	-1.904005
C	-3.248522	-0.373709	-0.456848
C	3.706181	0.046143	-0.765308
C	-3.091419	1.216145	1.494856
C	3.665531	0.141424	2.695924
H	-0.680058	-1.587413	-2.282932
H	0.988704	0.387730	-2.727199
H	3.438399	0.568000	-2.827249
H	-2.824046	-2.295452	-3.120354
H	-4.302739	-1.838434	-2.395560
H	4.628441	0.199820	3.200628
H	2.954959	-0.347594	3.362294
H	3.323592	1.155937	2.484272
H	-2.718612	1.916121	3.200612

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	1.725161
Cl2	C19	1.722243
F3	C11	1.335380
O4	C21	1.427119
O4	C15	1.342356
O5	H30	0.969574
O5	C20	1.319997
O6	C20	1.203670
N7	C10	1.328360
N7	C16	1.325097
N8	H25	1.005330
N8	H26	1.004951
N8	C14	1.342595
C9	C13	1.391927
C9	C11	1.385754
C9	C10	1.479180
C10	C12	1.380854
C11	C15	1.391483
C12	H22	1.082752
C12	C14	1.400439
C13	C17	1.383488
C13	H23	1.081911
C14	C18	1.409185
C15	C19	1.393556
C16	C18	1.387249
C16	C20	1.498328
C17	H24	1.080945
C17	C19	1.385084
C21	H28	1.090000
C21	H27	1.088729
C21	H29	1.091309

Solvation input


CPCM Dielectric	-0.03445409Eh
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	-1856.36008098	Eh
Nuclear Repulsion	1896.01213518	Eh
Electronic Energy	-3752.37221617	Eh
One Electron Energy	-6321.09321733	Eh
Two Electron Energy	2568.72100116	Eh
Potential Energy	-3707.74341464	Eh
Kinetic Energy	1851.38333366	Eh
Virial Ratio	2.00268812
Dispersion correction	-0.013564943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.89250	-3.18763	-0.29513
y	-0.13574	-0.66527	-0.80101
z	-0.94134	-0.65802	-1.59936
μ [Debye]			4.60808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.36008098	Eh
Final Single Point Energy	-1856.37364593
CPCM Dielectric	-0.03445409	Eh
Nuclear Repulsion	1896.01213518	Eh
Dispersion correction	-0.013564943	Eh

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