Noviflumuron_CONF22_octanol

Title:	Noviflumuron_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343413
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_CONF22_octanol
Cl	2.324201	-1.409344	2.499606
Cl	2.375305	0.524227	-2.525728
F	6.043364	-0.549931	1.207706
F	3.935173	1.851972	-0.273252
F	3.914534	1.074639	1.720879
F	6.032435	1.140835	-1.872316
F	5.866350	-0.967019	-1.455353
F	7.650924	0.098414	-0.912129
F	-0.516777	-1.285998	2.153795
F	-6.126407	2.268169	0.155241
F	-6.553465	-2.283527	-0.836274
O	3.585145	-0.338055	0.031457
O	-2.299501	0.833707	1.902604
O	-4.270222	-0.685505	-1.371433
N	-1.971749	-0.326184	-0.023103
N	-4.115534	0.238759	0.702221
C	5.763087	0.520609	0.398371
C	4.254883	0.767830	0.455890
C	2.218637	-0.307300	0.031877
C	-0.575358	-0.308694	0.015126
C	6.322693	0.191119	-0.986742
C	1.513232	-0.762760	1.140131
C	1.519779	0.090413	-1.100131
C	0.129297	-0.777662	1.115263
C	0.137024	0.106485	-1.101094
C	-2.733058	0.282294	0.914955
C	-6.277278	-0.017086	-0.331997
C	-4.798180	-0.186868	-0.397491
C	-6.895747	1.202445	-0.087018
C	-7.111797	-1.095087	-0.607954
C	-8.265299	1.361233	-0.105658
C	-8.485374	-0.986954	-0.627668
C	-9.053198	0.253476	-0.376930
H	6.272318	1.412115	0.779381
H	-0.401736	0.444530	-1.976383
H	-2.424787	-0.648615	-0.873016
H	-4.644871	0.614841	1.478900
H	-8.703178	2.332325	0.082100
H	-9.097118	-1.854452	-0.835521
H	-10.129367	0.358246	-0.394112

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	1.709946
Cl2	C23	1.718268
F3	C17	1.370998
F4	C18	1.345075
F5	C18	1.345424
F6	C21	1.330583
F7	C21	1.330086
F8	C21	1.333551
F9	C24	1.324525
F10	C29	1.336541
F11	C30	1.332762
O12	C19	1.366854
O12	C18	1.360762
O13	C26	1.211395
O14	C28	1.214883
N15	C20	1.397024
N15	H36	1.015656
N15	C26	1.352697
N16	C26	1.399425
N16	H37	1.012356
N16	C28	1.362546
C17	H34	1.095111
C17	C18	1.529414
C17	C21	1.529791
C19	C22	1.390420
C19	C23	1.388532
C20	C25	1.387735
C20	C24	1.388082
C22	C24	1.384239
C23	C25	1.382849
C25	H35	1.081974
C27	C30	1.390921
C27	C28	1.490250
C27	C29	1.389163
C29	C31	1.378852
C30	C32	1.377968
C31	H38	1.081670
C31	C33	1.386181
C32	H39	1.081659
C32	C33	1.387069
C33	H40	1.081393

Solvation input


CPCM Dielectric	-0.03705732Eh
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	-2806.52624734	Eh
Nuclear Repulsion	3898.31475938	Eh
Electronic Energy	-6704.84100673	Eh
One Electron Energy	-11634.17656561	Eh
Two Electron Energy	4929.33555888	Eh
Potential Energy	-5605.19242501	Eh
Kinetic Energy	2798.66617767	Eh
Virial Ratio	2.00280851
Dispersion correction	-0.020879740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.46804	49.18880	-3.27924
y	2.40286	-1.62134	0.78153
z	-1.53142	1.01083	-0.52059
μ [Debye]			8.67019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.52624734	Eh
Final Single Point Energy	-2806.54712708
CPCM Dielectric	-0.03705732	Eh
Nuclear Repulsion	3898.31475938	Eh
Dispersion correction	-0.020879740	Eh

Report data

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