Lufenuron_CONF18_water

Title:	Lufenuron_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343550
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_CONF18_water
Cl	2.893300	-1.847662	-1.350331
Cl	-0.863390	2.576317	0.811685
F	6.626814	0.486401	1.647690
F	4.208556	1.647962	1.658466
F	4.099550	-0.486283	1.477209
F	5.922847	-0.333794	-1.687774
F	6.025005	-1.700191	-0.024713
F	7.729792	-0.495762	-0.529428
F	-6.120443	0.473474	2.362629
F	-6.143101	-0.657077	-2.172478
O	3.733486	0.768211	-0.333989
O	-2.075518	-2.102045	-1.131035
O	-4.080641	1.096267	0.509753
N	-1.774874	-0.022907	-0.218419
N	-3.885670	-0.971422	-0.418932
C	5.942972	0.630370	0.467944
C	4.451222	0.626854	0.807993
C	2.372512	0.560254	-0.271132
C	-0.395873	0.124483	-0.267162
C	6.398391	-0.497534	-0.456933
C	1.843594	-0.628559	-0.745180
C	1.523173	1.541895	0.200700
C	0.160019	1.321620	0.204363
C	0.478004	-0.845385	-0.755113
C	-2.505590	-1.086548	-0.623317
C	-6.071546	-0.091763	0.094633
C	-4.594526	0.078406	0.081971
C	-6.794737	0.170998	1.252964
C	-6.806366	-0.416966	-1.038401
C	-8.169859	0.103650	1.301509
C	-8.183173	-0.476995	-1.043543
C	-8.856905	-0.215804	0.139414
H	6.201902	1.588569	0.007364
H	1.917490	2.486608	0.548220
H	0.101215	-1.778853	-1.137039
H	-2.312711	0.739810	0.189546
H	-4.395234	-1.797051	-0.708769
H	-8.692046	0.299441	2.227930
H	-8.714628	-0.717909	-1.953929
H	-9.936735	-0.261535	0.156765

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	1.718808
Cl2	C23	1.729298
F3	C16	1.371192
F4	C17	1.350871
F5	C17	1.345584
F6	C20	1.329632
F7	C20	1.331396
F8	C20	1.333374
F9	C28	1.333237
F10	C29	1.335554
O11	C18	1.378204
O11	C17	1.356189
O12	C25	1.214073
O13	C27	1.217833
N14	C19	1.387712
N14	H36	1.018549
N14	C25	1.352487
N15	H37	1.012583
N15	C25	1.399874
N15	C27	1.362175
C16	C17	1.530021
C16	H33	1.094223
C16	C20	1.528061
C18	C22	1.381167
C18	C21	1.384829
C19	C24	1.393701
C19	C23	1.401602
C21	C24	1.382732
C22	C23	1.380842
C22	H34	1.081082
C24	H35	1.076661
C26	C27	1.486844
C26	C28	1.390604
C26	C29	1.389058
C28	C30	1.377626
C29	C31	1.378125
C30	H38	1.081328
C30	C32	1.387281
C31	H39	1.081336
C31	C32	1.386190
C32	H40	1.080937

Solvation input


CPCM Dielectric	-0.03771858Eh
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	-2707.27055939	Eh
Nuclear Repulsion	3664.79921202	Eh
Electronic Energy	-6372.06977141	Eh
One Electron Energy	-11029.05907468	Eh
Two Electron Energy	4656.98930327	Eh
Potential Energy	-5406.94333194	Eh
Kinetic Energy	2699.67277255	Eh
Virial Ratio	2.00281434
Dispersion correction	-0.020862559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.72433	44.22962	-3.49471
y	0.52070	0.17114	0.69184
z	-2.45351	2.10364	-0.34987
μ [Debye]			9.09880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.27055939	Eh
Final Single Point Energy	-2707.29142195
CPCM Dielectric	-0.03771858	Eh
Nuclear Repulsion	3664.79921202	Eh
Dispersion correction	-0.020862559	Eh

Report data

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