Flufenoxuron_CONF27_octanol

Title:	Flufenoxuron_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343632
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H11ClF6N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Flufenoxuron_CONF27_octanol
Cl	3.395980	-0.355753	-2.482062
F	-0.147583	1.165954	0.940882
F	8.105953	1.409672	1.256223
F	8.658742	0.526872	-0.623913
F	7.507551	2.338866	-0.590233
F	-5.993690	2.467397	0.981295
F	-6.964911	-1.691523	-0.909264
O	3.108041	-2.125106	-0.112968
O	-2.418239	-0.240529	2.281914
O	-4.534789	-0.172577	-1.256641
N	-2.191137	-0.483235	0.036011
N	-4.245864	0.063084	0.991393
C	1.826028	-1.664773	-0.040735
C	4.157299	-1.263969	-0.057896
C	-0.845858	-0.890850	0.057521
C	6.409699	0.349081	0.020416
C	1.499776	-0.415912	0.467127
C	0.840264	-2.533976	-0.486616
C	0.167737	-0.050754	0.492145
C	-0.483355	-2.143320	-0.422551
C	4.434208	-0.393803	-1.109360
C	5.008176	-1.312600	1.032473
C	5.555210	0.415391	-1.072027
C	6.139131	-0.516362	1.070434
C	7.667371	1.160724	0.019194
C	-6.428876	0.378726	0.026798
C	-2.884014	-0.229173	1.161106
C	-4.980531	0.070781	-0.153162
C	-6.892293	1.578478	0.546823
C	-7.385284	-0.522033	-0.424224
C	-8.234260	1.891080	0.610972
C	-8.737176	-0.262780	-0.364223
C	-9.150351	0.957409	0.150846
H	2.248459	0.278848	0.827747
H	1.108075	-3.506680	-0.876765
H	-1.257582	-2.817560	-0.765295
H	4.788588	-1.990927	1.845993
H	5.753229	1.079899	-1.902330
H	6.794180	-0.582054	1.927541
H	-2.696245	-0.526098	-0.842012
H	-4.731329	0.223328	1.865325
H	-8.554654	2.844360	1.008773
H	-9.450214	-0.997056	-0.713916
H	-10.206981	1.182833	0.196951

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	C21	1.721533
F2	C19	1.334605
F3	C25	1.335878
F4	C25	1.340959
F5	C25	1.336025
F6	C29	1.336574
F7	C30	1.334048
O8	C13	1.364068
O8	C14	1.358504
O9	C27	1.213790
O10	C28	1.214732
N11	C15	1.405841
N11	C27	1.345535
N11	H40	1.013852
N12	H41	1.012478
N12	C28	1.360074
N12	C27	1.403158
C13	C17	1.387090
C13	C18	1.387824
C14	C21	1.392639
C14	C22	1.383930
C15	C20	1.389445
C15	C19	1.386374
C16	C25	1.496832
C16	C23	1.388517
C16	C24	1.387349
C17	H34	1.083173
C17	C19	1.381410
C18	H35	1.081708
C18	C20	1.381551
C20	H36	1.082359
C21	C23	1.383052
C22	C24	1.383653
C22	H37	1.081740
C23	H38	1.081751
C24	H39	1.080758
C26	C29	1.387295
C26	C28	1.491616
C26	C30	1.389066
C29	C31	1.379388
C30	C32	1.377833
C31	H42	1.081499
C31	C33	1.386607
C32	H43	1.081605
C32	C33	1.387397
C33	H44	1.081392

Solvation input


CPCM Dielectric	-0.03824225Eh
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	-2201.57928564	Eh
Nuclear Repulsion	3318.24090243	Eh
Electronic Energy	-5519.82018808	Eh
One Electron Energy	-9628.37447498	Eh
Two Electron Energy	4108.55428691	Eh
Potential Energy	-4396.09952060	Eh
Kinetic Energy	2194.52023496	Eh
Virial Ratio	2.00321667
Dispersion correction	-0.021446794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.31663	27.90673	-2.40989
y	-9.76057	9.25535	-0.50522
z	4.91445	-4.75764	0.15681
μ [Debye]			6.27130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.57928564	Eh
Final Single Point Energy	-2201.60073244
CPCM Dielectric	-0.03824225	Eh
Nuclear Repulsion	3318.24090243	Eh
Dispersion correction	-0.021446794	Eh

Report data

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