Lufenuron_CONF77_octanol

Title:	Lufenuron_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343559
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_octanol
Cl	2.559789	-2.155935	1.599863
Cl	-0.531837	2.127786	-1.649757
F	5.953929	-0.926627	1.362077
F	4.433870	1.972801	0.068121
F	3.975865	0.833464	1.832920
F	6.554356	1.103496	-1.436159
F	6.147007	-1.011208	-1.305655
F	7.934229	-0.208814	-0.429946
F	-6.222254	-1.769625	1.874766
F	-6.132907	1.523528	-1.437022
O	3.750581	-0.139907	-0.154512
O	-2.134735	-0.630020	-2.090692
O	-4.120849	0.189214	1.430085
N	-1.798049	-0.003179	0.063176
N	-3.948660	-0.335602	-0.780397
C	5.934621	0.266157	0.687606
C	4.479143	0.728305	0.588576
C	2.380224	-0.064898	-0.090782
C	-0.397556	-0.021619	-0.014970
C	6.641008	0.033353	-0.647695
C	1.692763	-0.980140	0.695292
C	1.690212	0.873332	-0.835052
C	0.306591	0.902061	-0.783523
C	0.310430	-0.965444	0.716378
C	-2.565202	-0.338438	-0.995513
C	-6.122393	-0.123392	0.220712
C	-4.638788	-0.064640	0.361411
C	-6.871891	-0.960703	1.037068
C	-6.826724	0.693458	-0.652589
C	-8.248500	-1.005175	0.992425
C	-8.203763	0.694719	-0.724062
C	-8.906381	-0.164768	0.106615
H	6.494134	1.018300	1.253578
H	2.226772	1.573994	-1.460020
H	-0.233781	-1.689061	1.308749
H	-2.239634	0.106945	0.970011
H	-4.477609	-0.608032	-1.599699
H	-8.793007	-1.681986	1.636892
H	-8.714007	1.356319	-1.410841
H	-9.986729	-0.180966	0.063090

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	1.718277
Cl2	C23	1.719222
F3	C16	1.370408
F4	C17	1.349701
F5	C17	1.346380
F6	C20	1.332062
F7	C20	1.329683
F8	C20	1.333597
F9	C28	1.333462
F10	C29	1.336313
O11	C18	1.373887
O11	C17	1.355277
O12	C25	1.212328
O13	C27	1.214400
N14	C19	1.402793
N14	H36	1.014630
N14	C25	1.349720
N15	C25	1.400085
N15	H37	1.012552
N15	C27	1.361405
C16	C20	1.528466
C16	H33	1.095033
C16	C17	1.530295
C18	C21	1.388590
C18	C22	1.382147
C19	C24	1.388135
C19	C23	1.392724
C21	C24	1.382572
C22	H34	1.081392
C22	C23	1.384878
C24	H35	1.081985
C26	C29	1.387797
C26	C27	1.491419
C26	C28	1.388983
C28	C30	1.378050
C29	C31	1.378893
C30	C32	1.386993
C30	H38	1.081619
C31	H39	1.081540
C31	C32	1.386512
C32	H40	1.081346

Solvation input


CPCM Dielectric	-0.03726613Eh
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	-2707.28076558	Eh
Nuclear Repulsion	3646.64480123	Eh
Electronic Energy	-6353.92556681	Eh
One Electron Energy	-10992.93014768	Eh
Two Electron Energy	4639.00458087	Eh
Potential Energy	-5406.94708176	Eh
Kinetic Energy	2699.66631618	Eh
Virial Ratio	2.00282052
Dispersion correction	-0.020797583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.88923	45.13292	-2.75631
y	-1.43806	1.82176	0.38370
z	0.24520	0.28827	0.53347
μ [Debye]			7.20235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.28076558	Eh
Final Single Point Energy	-2707.30156316
CPCM Dielectric	-0.03726613	Eh
Nuclear Repulsion	3646.64480123	Eh
Dispersion correction	-0.020797583	Eh

Report data

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