Lufenuron_CONF27_water

Title:	Lufenuron_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343545
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_CONF27_water
Cl	2.663775	-2.680071	0.413558
Cl	-0.798806	2.417447	1.055205
F	6.073850	-1.106455	0.599176
F	4.079918	-0.319423	-1.177700
F	4.185238	1.688869	-0.416979
F	8.124212	0.332879	-0.388546
F	6.797607	1.844099	-1.159069
F	6.708227	-0.171490	-1.920818
F	-6.478695	-1.741035	1.305564
F	-5.910477	1.951266	-1.500163
O	3.667949	0.030947	0.983692
O	-2.223076	-2.333502	-0.452851
O	-4.158866	1.132497	0.668810
N	-1.867975	-0.258999	0.447344
N	-3.995635	-0.983205	-0.155859
C	5.887010	0.214682	0.284857
C	4.414901	0.400501	-0.090645
C	2.301238	-0.042904	0.815914
C	-0.483430	-0.237394	0.564047
C	6.883961	0.559609	-0.821602
C	1.699284	-1.263193	0.555748
C	1.515913	1.082608	0.973228
C	0.143996	0.982629	0.849144
C	0.324882	-1.365999	0.439998
C	-2.625924	-1.255815	-0.065491
C	-6.139689	0.094866	-0.100597
C	-4.679455	0.143082	0.189782
C	-6.995369	-0.841107	0.463403
C	-6.709815	1.037386	-0.947195
C	-8.348586	-0.863413	0.201068
C	-8.052603	1.042709	-1.255462
C	-8.865512	0.082551	-0.671354
H	6.107693	0.839171	1.155828
H	1.971661	2.034298	1.210524
H	-0.110476	-2.333311	0.254379
H	-2.372155	0.590137	0.692956
H	-4.517612	-1.742365	-0.578023
H	-8.982973	-1.604319	0.667792
H	-8.452514	1.779365	-1.938679
H	-9.922183	0.073352	-0.898905

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	1.719885
Cl2	C23	1.729173
F3	C16	1.370806
F4	C17	1.346177
F5	C17	1.348752
F6	C20	1.333104
F7	C20	1.330885
F8	C20	1.331790
F9	C28	1.336435
F10	C29	1.334126
O11	C18	1.378950
O11	C17	1.359672
O12	C25	1.213978
O13	C27	1.216315
N14	C19	1.389623
N14	C25	1.353192
N14	H36	1.017622
N15	C25	1.399497
N15	H37	1.013413
N15	C27	1.362204
C16	C17	1.530567
C16	H33	1.094202
C16	C20	1.528770
C18	C21	1.385330
C18	C22	1.381398
C19	C24	1.393738
C19	C23	1.401214
C21	C24	1.383094
C22	H34	1.081540
C22	C23	1.381140
C24	H35	1.076886
C26	C27	1.489607
C26	C29	1.389286
C26	C28	1.387923
C28	C30	1.378591
C29	C31	1.377729
C30	C32	1.386788
C30	H38	1.081305
C31	C32	1.387050
C31	H39	1.081377
C32	H40	1.080934

Solvation input


CPCM Dielectric	-0.03845782Eh
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	-2707.27031420	Eh
Nuclear Repulsion	3624.58358692	Eh
Electronic Energy	-6331.85390112	Eh
One Electron Energy	-10948.50621663	Eh
Two Electron Energy	4616.65231551	Eh
Potential Energy	-5406.90498889	Eh
Kinetic Energy	2699.63467469	Eh
Virial Ratio	2.00282840
Dispersion correction	-0.020281201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.05242	45.69870	-3.35373
y	-2.31668	2.96151	0.64483
z	2.91523	-2.58413	0.33110
μ [Debye]			8.72134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.2703142	Eh
Final Single Point Energy	-2707.2905954
CPCM Dielectric	-0.03845782	Eh
Nuclear Repulsion	3624.58358692	Eh
Dispersion correction	-0.020281201	Eh

Report data

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