Lufenuron_CONF77_water

Title:	Lufenuron_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343542
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H8Cl2F8N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Lufenuron_CONF77_water
Cl	2.566013	-2.146405	1.596832
Cl	-0.537825	2.117680	-1.664425
F	5.936691	-0.953889	1.342984
F	4.436130	1.966229	0.071847
F	3.962574	0.812414	1.822642
F	6.566600	1.119324	-1.416057
F	6.178648	-1.000555	-1.310239
F	7.948011	-0.189207	-0.407892
F	-6.211272	-1.755288	1.880468
F	-6.144174	1.535303	-1.432582
O	3.752031	-0.143857	-0.176216
O	-2.141277	-0.638351	-2.081752
O	-4.123973	0.226945	1.433051
N	-1.798144	-0.000016	0.067555
N	-3.951395	-0.330614	-0.770624
C	5.930689	0.252898	0.692305
C	4.477638	0.718930	0.582118
C	2.379512	-0.068154	-0.107308
C	-0.397233	-0.022162	-0.017956
C	6.654747	0.043253	-0.636902
C	1.695004	-0.977631	0.688028
C	1.687610	0.867217	-0.852739
C	0.304065	0.896521	-0.794712
C	0.312973	-0.961466	0.716911
C	-2.569242	-0.335202	-0.985376
C	-6.124493	-0.109175	0.226395
C	-4.642277	-0.043426	0.366585
C	-6.868184	-0.953163	1.040893
C	-6.833471	0.699757	-0.650272
C	-8.243856	-1.011443	0.992039
C	-8.209913	0.687802	-0.726356
C	-8.906830	-0.178012	0.102907
H	6.483153	0.993130	1.280145
H	2.222161	1.565397	-1.482200
H	-0.228164	-1.678704	1.319355
H	-2.234085	0.117696	0.975918
H	-4.483763	-0.601718	-1.588460
H	-8.783959	-1.693329	1.634551
H	-8.724117	1.343345	-1.415712
H	-9.986429	-0.205138	0.055266

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	1.717735
Cl2	C23	1.719421
F3	C16	1.371041
F4	C17	1.348278
F5	C17	1.346451
F6	C20	1.331458
F7	C20	1.330259
F8	C20	1.333797
F9	C28	1.334100
F10	C29	1.336142
O11	C18	1.376331
O11	C17	1.358668
O12	C25	1.215357
O13	C27	1.216178
N14	C19	1.403693
N14	H36	1.014408
N14	C25	1.347444
N15	C25	1.398745
N15	H37	1.012802
N15	C27	1.361264
C16	C20	1.528071
C16	H33	1.094859
C16	C17	1.529929
C18	C21	1.388618
C18	C22	1.381780
C19	C24	1.388061
C19	C23	1.392533
C21	C24	1.382427
C22	H34	1.081398
C22	C23	1.385071
C24	H35	1.081757
C26	C29	1.387648
C26	C27	1.490282
C26	C28	1.388812
C28	C30	1.377772
C29	C31	1.378595
C30	C32	1.387335
C30	H38	1.081435
C31	H39	1.081367
C31	C32	1.386724
C32	H40	1.080990

Solvation input


CPCM Dielectric	-0.04466292Eh
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	-2707.26864180	Eh
Nuclear Repulsion	3646.95116898	Eh
Electronic Energy	-6354.21981078	Eh
One Electron Energy	-10993.59536012	Eh
Two Electron Energy	4639.37554934	Eh
Potential Energy	-5406.92128250	Eh
Kinetic Energy	2699.65264070	Eh
Virial Ratio	2.00282110
Dispersion correction	-0.020798328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.92584	45.11653	-2.80931
y	-1.50025	1.90626	0.40601
z	0.26224	0.33444	0.59667
μ [Debye]			7.37257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.2686418	Eh
Final Single Point Energy	-2707.28944013
CPCM Dielectric	-0.04466292	Eh
Nuclear Repulsion	3646.95116898	Eh
Dispersion correction	-0.020798328	Eh

Report data

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