Noviflumuron_CONF50_water

Title:	Noviflumuron_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343382
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H7Cl2F9N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Noviflumuron_CONF50_water
Cl	2.164497	-1.646916	-2.305576
Cl	2.275561	2.514951	1.114706
F	5.697949	1.628782	0.391864
F	3.887514	-0.059204	1.449069
F	4.229144	-1.527639	-0.076112
F	6.948211	-1.642825	0.243278
F	6.546981	-0.493497	2.021124
F	7.938058	0.242967	0.560796
F	-0.643918	-1.617696	-1.711045
F	-6.458036	1.689067	1.945339
F	-6.366066	-1.812721	-1.146263
O	3.451707	0.481442	-0.673111
O	-2.571311	0.404322	-2.250933
O	-4.260080	-0.059918	1.478286
N	-2.056808	0.103856	-0.060721
N	-4.272505	0.176921	-0.787261
C	5.689367	0.331151	-0.046664
C	4.276189	-0.207185	0.171955
C	2.098808	0.371107	-0.502855
C	-0.672868	0.210950	-0.237571
C	6.787476	-0.409215	0.713903
C	1.385981	-0.585589	-1.214807
C	1.416302	1.259754	0.317050
C	0.012925	-0.666660	-1.062707
C	0.041772	1.184846	0.442902
C	-2.912603	0.236621	-1.096695
C	-6.354741	-0.056606	0.397041
C	-4.867477	0.011450	0.427359
C	-7.104767	0.779138	1.216256
C	-7.058324	-0.982093	-0.361759
C	-8.479520	0.721755	1.279280
C	-8.431456	-1.093907	-0.313948
C	-9.134286	-0.229744	0.511351
H	5.924395	0.299622	-1.114677
H	-0.486759	1.886577	1.073344
H	-2.427077	0.114851	0.883864
H	-4.869896	0.295742	-1.596201
H	-9.025220	1.403695	1.916753
H	-8.937866	-1.842623	-0.906794
H	-10.212081	-0.297901	0.556958

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	C22	1.709468
Cl2	C23	1.717586
F3	C17	1.369754
F4	C18	1.343126
F5	C18	1.344377
F6	C21	1.330082
F7	C21	1.331829
F8	C21	1.331399
F9	C24	1.325237
F10	C29	1.333339
F11	C30	1.335893
O12	C19	1.368027
O12	C18	1.366790
O13	C26	1.215265
O14	C28	1.215924
N15	H36	1.014623
N15	C20	1.399298
N15	C26	1.350279
N16	C26	1.395939
N16	H37	1.012610
N16	C28	1.362598
C17	H34	1.094022
C17	C18	1.527963
C17	C21	1.527235
C19	C23	1.388435
C19	C22	1.389340
C20	C24	1.386132
C20	C25	1.386444
C22	C24	1.383832
C23	C25	1.382311
C25	H35	1.081309
C27	C28	1.489129
C27	C30	1.388284
C27	C29	1.390007
C29	C31	1.377393
C30	C32	1.378506
C31	H38	1.081297
C31	C33	1.387005
C32	H39	1.080969
C32	C33	1.386314
C33	H40	1.080910

Solvation input


CPCM Dielectric	-0.04356593Eh
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	-2806.51375446	Eh
Nuclear Repulsion	3862.37390778	Eh
Electronic Energy	-6668.88766224	Eh
One Electron Energy	-11561.97649264	Eh
Two Electron Energy	4893.08883039	Eh
Potential Energy	-5605.20687656	Eh
Kinetic Energy	2798.69312211	Eh
Virial Ratio	2.00279439
Dispersion correction	-0.020432492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.41726	50.95204	-3.46522
y	3.85642	-3.56369	0.29273
z	-1.06292	1.07490	0.01198
μ [Debye]			8.83932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.51375446	Eh
Final Single Point Energy	-2806.53418695
CPCM Dielectric	-0.04356593	Eh
Nuclear Repulsion	3862.37390778	Eh
Dispersion correction	-0.020432492	Eh

Report data

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