Flufenoxuron_CONF39_water

Title:	Flufenoxuron_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343607
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_CONF39_water
Cl	5.435198	-2.627975	1.588346
F	-1.192012	-2.107518	-1.801494
F	8.431298	1.368419	0.106326
F	7.449325	2.230537	-1.604567
F	7.001258	2.952610	0.367755
F	-6.193357	2.045246	-2.129259
F	-6.745942	-0.023938	2.017109
O	3.041662	-1.836480	0.206385
O	-3.179808	-2.310095	0.252338
O	-4.166989	1.678354	-0.103846
N	-2.273842	-0.249245	-0.041012
N	-4.584582	-0.556306	0.050954
C	1.735761	-1.411258	0.144942
C	4.028287	-0.921046	0.052099
C	-0.934467	-0.663659	0.034292
C	6.155597	0.845435	-0.218299
C	0.913312	-1.988534	-0.805593
C	1.256647	-0.460401	1.033117
C	-0.408318	-1.594324	-0.850915
C	-0.077977	-0.101551	0.973255
C	5.250752	-1.187570	0.660834
C	3.882975	0.234430	-0.705872
C	6.313418	-0.311217	0.529375
C	4.940653	1.112808	-0.838344
C	7.263499	1.840849	-0.336281
C	-6.422333	0.989397	-0.061918
C	-3.298896	-1.109093	0.099525
C	-4.951230	0.751429	-0.033483
C	-6.991070	1.677548	-1.125308
C	-7.272517	0.614401	0.967963
C	-8.336600	1.966561	-1.189873
C	-8.622366	0.895622	0.958111
C	-9.145460	1.571183	-0.134175
H	1.293359	-2.717134	-1.510076
H	1.907295	-0.013226	1.772973
H	-0.468567	0.629684	1.668710
H	2.945992	0.451101	-1.201566
H	7.247437	-0.542343	1.022633
H	4.801880	2.005500	-1.433736
H	-2.472922	0.744869	-0.048359
H	-5.319853	-1.250966	0.094681
H	-8.742656	2.488879	-2.045268
H	-9.248519	0.596782	1.787490
H	-10.202297	1.796752	-0.162653

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	1.723098
F2	C19	1.334595
F3	C25	1.335232
F4	C25	1.339753
F5	C25	1.341808
F6	C29	1.333966
F7	C30	1.336213
O8	C13	1.374760
O8	C14	1.354715
O9	C27	1.216528
O10	C28	1.216213
N11	H40	1.013878
N11	C27	1.345297
N11	C15	1.404042
N12	C27	1.400329
N12	H41	1.012466
N12	C28	1.360783
C13	C17	1.383180
C13	C18	1.386555
C14	C21	1.391407
C14	C22	1.389518
C15	C19	1.388006
C15	C20	1.389673
C16	C25	1.494060
C16	C24	1.389976
C16	C23	1.386278
C17	C19	1.379914
C17	H34	1.082400
C18	C20	1.383321
C18	H35	1.081987
C20	H36	1.082092
C21	C23	1.383667
C22	H37	1.081941
C22	C24	1.381224
C23	H38	1.081256
C24	H39	1.081965
C26	C28	1.490497
C26	C29	1.388457
C26	C30	1.387116
C29	C31	1.377733
C30	C32	1.378867
C31	C33	1.387471
C31	H42	1.081387
C32	C33	1.386758
C32	H43	1.081315
C33	H44	1.081017

Solvation input


CPCM Dielectric	-0.04669313Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2201.56808943	Eh
Nuclear Repulsion	3277.14434953	Eh
Electronic Energy	-5478.71243896	Eh
One Electron Energy	-9545.68617306	Eh
Two Electron Energy	4066.97373410	Eh
Potential Energy	-4396.07326508	Eh
Kinetic Energy	2194.50517565	Eh
Virial Ratio	2.00321845
Dispersion correction	-0.020905880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.62567	29.52495	-3.10072
y	1.31204	0.11027	1.42230
z	0.68427	-0.70596	-0.02169
μ [Debye]			8.67117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.56808943	Eh
Final Single Point Energy	-2201.58899531
CPCM Dielectric	-0.04669313	Eh
Nuclear Repulsion	3277.14434953	Eh
Dispersion correction	-0.020905880	Eh

Report data

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