flupoxam_CONF75_octanol

Title:	flupoxam_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371749
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF75_octanol
Cl	1.924432	-3.977628	-1.276544
F	4.226622	-0.013230	2.876151
F	4.961981	0.192282	0.832818
F	2.359621	1.078511	0.137388
F	3.553109	2.293202	1.453585
F	1.918057	1.145832	2.247990
O	2.189883	-1.657353	2.013818
O	-5.174641	0.306316	2.692687
N	-2.276847	0.013081	-0.164618
N	-3.095288	-0.162457	0.871009
N	-3.678723	1.659793	-0.279932
N	-5.798788	2.106697	1.464504
C	-1.262531	-0.938761	-0.431681
C	0.537932	-2.324853	0.385886
C	-0.448877	-1.365654	0.600457
C	1.387384	-2.729629	1.563850
C	-2.625530	1.126387	-0.851808
C	-1.109910	-1.452943	-1.711545
C	0.697094	-2.809705	-0.908353
C	3.303550	-1.405720	1.205395
C	-1.926515	1.680930	-2.011206
C	-0.118251	-2.384369	-1.948797
C	3.857318	-0.047079	1.576533
C	-3.922302	0.844986	0.763766
C	-0.535324	1.751494	-2.052213
C	-2.674963	2.196347	-3.067177
C	2.898773	1.139653	1.354927
C	0.097400	2.322695	-3.144335
C	-2.036197	2.759461	-4.160233
C	-0.650086	2.822699	-4.201687
C	-5.024499	1.054655	1.740189
H	-0.587783	-0.962383	1.596090
H	0.738021	-2.989558	2.400408
H	1.994736	-3.611565	1.343129
H	-1.760390	-1.145912	-2.518957
H	4.095406	-2.149790	1.360271
H	3.065867	-1.402972	0.136251
H	0.011197	-2.786199	-2.944078
H	0.057156	1.386839	-1.224193
H	-3.755716	2.149423	-3.037008
H	1.177405	2.383260	-3.164734
H	-2.623076	3.150755	-4.980639
H	-0.152901	3.264652	-5.055193
H	-5.619963	2.698556	0.669571
H	-6.567972	2.341961	2.071546

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	C19	1.733773
F2	C23	1.351495
F3	C23	1.353028
F4	C27	1.332976
F5	C27	1.329874
F6	C27	1.326425
O7	C20	1.398971
O7	C16	1.412888
O8	C31	1.220576
N9	C17	1.353979
N9	C13	1.416391
N9	N10	1.331609
N10	C24	1.307821
N11	C17	1.311785
N11	C24	1.346309
N12	H44	1.007072
N12	H45	1.007717
N12	C31	1.335035
C13	C15	1.381875
C13	C18	1.387706
C14	C19	1.391211
C14	C16	1.507651
C14	C15	1.392801
C15	H32	1.083147
C16	H34	1.093346
C16	H33	1.090442
C17	C21	1.462991
C18	H35	1.081345
C18	C22	1.381025
C19	C22	1.388604
C20	H37	1.095249
C20	H36	1.097571
C20	C23	1.513376
C21	C25	1.393583
C21	C26	1.393163
C22	H38	1.081114
C23	C27	1.541509
C24	C31	1.487347
C25	C28	1.385403
C25	H39	1.081491
C26	H40	1.082192
C26	C29	1.385601
C28	H41	1.081894
C28	C30	1.388068
C29	H42	1.081945
C29	C30	1.388172
C30	H43	1.082122

Solvation input


CPCM Dielectric	-0.04345764Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2061.57496387	Eh
Nuclear Repulsion	3374.10800631	Eh
Electronic Energy	-5435.68297018	Eh
One Electron Energy	-9545.58141515	Eh
Two Electron Energy	4109.89844497	Eh
Potential Energy	-4116.46677936	Eh
Kinetic Energy	2054.89181550	Eh
Virial Ratio	2.00325231
Dispersion correction	-0.024499470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.96478	28.54330	0.57851
y	3.06844	-2.84435	0.22408
z	-17.76500	14.50985	-3.25516
μ [Debye]			8.42288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57496387	Eh
Final Single Point Energy	-2061.59946334
CPCM Dielectric	-0.04345764	Eh
Nuclear Repulsion	3374.10800631	Eh
Dispersion correction	-0.024499470	Eh

Report data

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