flupoxam_CONF511_octanol

Title:	flupoxam_CONF511_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371768
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_CONF511_octanol
Cl	1.625820	-3.312532	2.003852
F	5.324613	-0.169330	-0.325088
F	4.408186	-1.992362	-1.081277
F	3.578418	-0.625213	-3.316152
F	5.700096	-0.548177	-2.958946
F	4.479480	1.178596	-2.547960
O	2.982800	-0.714492	0.855395
O	-5.500125	-0.338687	-2.959981
N	-2.752066	0.102256	0.022361
N	-3.495713	-0.314131	-1.001356
N	-4.172325	1.701389	-0.320428
N	-6.134891	1.732267	-2.286996
C	-1.684483	-0.704809	0.484423
C	0.588113	-0.919362	1.263388
C	-0.454642	-0.138154	0.782110
C	1.897225	-0.276122	1.636864
C	-3.176688	1.317926	0.443048
C	-1.883009	-2.069162	0.615560
C	0.372304	-2.289820	1.393368
C	2.970823	-0.230572	-0.455425
C	-2.657820	2.082641	1.578124
C	-0.843910	-2.865321	1.064307
C	4.295357	-0.643894	-1.063623
C	-4.333116	0.674796	-1.175844
C	-2.370142	1.477293	2.800315
C	-2.508285	3.460903	1.438257
C	4.517409	-0.150642	-2.502313
C	-1.924209	2.245862	3.863951
C	-2.058656	4.223357	2.504484
C	-1.763952	3.617330	3.717968
C	-5.379919	0.632643	-2.230543
H	-0.290801	0.923029	0.643643
H	1.791255	0.813856	1.579955
H	2.150750	-0.519113	2.670402
H	-2.838276	-2.515981	0.376895
H	2.149820	-0.647403	-1.051447
H	2.875079	0.862535	-0.483406
H	-0.994117	-3.930666	1.171748
H	-2.512679	0.412804	2.934746
H	-2.739011	3.935455	0.493219
H	-1.708506	1.771580	4.812290
H	-1.939658	5.292330	2.386086
H	-1.413952	4.213409	4.550704
H	-5.993995	2.499997	-1.650087
H	-6.878458	1.803988	-2.963590

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	1.729142
F2	C23	1.352780
F3	C23	1.353295
F4	C27	1.330134
F5	C27	1.328645
F6	C27	1.330562
O7	C16	1.407599
O7	C20	1.397344
O8	C31	1.220660
N9	C13	1.415835
N9	C17	1.354672
N9	N10	1.332061
N10	C24	1.307542
N11	C24	1.345914
N11	C17	1.311958
N12	H44	1.007429
N12	H45	1.007877
N12	C31	1.335044
C13	C15	1.386443
C13	C18	1.384944
C14	C19	1.393421
C14	C15	1.388975
C14	C16	1.505661
C15	H32	1.082648
C16	H34	1.091568
C16	H33	1.096595
C17	C21	1.463698
C18	H35	1.081269
C18	C22	1.383824
C19	C22	1.385157
C20	H37	1.097649
C20	C23	1.514969
C20	H36	1.096830
C21	C26	1.393388
C21	C25	1.393899
C22	H38	1.081233
C23	C27	1.537021
C24	C31	1.486595
C25	H39	1.082370
C25	C28	1.385957
C26	H40	1.082373
C26	C29	1.385764
C28	C30	1.388495
C28	H41	1.082043
C29	H42	1.082073
C29	C30	1.388043
C30	H43	1.082247

Solvation input


CPCM Dielectric	-0.04733426Eh
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	-2061.57574148	Eh
Nuclear Repulsion	3242.22664268	Eh
Electronic Energy	-5303.80238415	Eh
One Electron Energy	-9281.52029045	Eh
Two Electron Energy	3977.71790629	Eh
Potential Energy	-4116.46470686	Eh
Kinetic Energy	2054.88896539	Eh
Virial Ratio	2.00325408
Dispersion correction	-0.022655679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.53949	40.81260	-0.72690
y	20.46586	-17.62684	2.83902
z	21.21344	-18.76931	2.44413
μ [Debye]			9.69961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57574148	Eh
Final Single Point Energy	-2061.59839716
CPCM Dielectric	-0.04733426	Eh
Nuclear Repulsion	3242.22664268	Eh
Dispersion correction	-0.022655679	Eh

Report data

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