Noviflumuron_CONF5_octanol

Title:	Noviflumuron_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343400
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_CONF5_octanol
Cl	2.121045	-2.094040	1.580096
Cl	2.343115	3.039725	-0.033819
F	5.800948	-0.713372	1.309070
F	3.876078	-1.173873	-0.719962
F	4.094364	0.864748	-1.335257
F	6.693687	0.217901	-1.957788
F	6.542277	-1.752365	-1.094300
F	7.953492	-0.341495	-0.301900
F	-0.693721	-1.739365	1.148376
F	-6.637002	1.732823	1.051851
F	-6.113784	-2.255152	-1.333565
O	3.486117	0.433427	0.775371
O	-2.554944	2.382321	-0.711624
O	-4.248751	-1.157032	0.560130
N	-2.053072	0.375243	0.258326
N	-4.229735	0.925330	-0.358184
C	5.706368	0.069646	0.188103
C	4.250341	0.041703	-0.283978
C	2.126675	0.442454	0.630112
C	-0.674888	0.480220	0.382560
C	6.728815	-0.465054	-0.815310
C	1.378769	-0.684211	0.958457
C	1.456415	1.591312	0.241727
C	0.006520	-0.650477	0.831336
C	0.077374	1.620252	0.115386
C	-2.882917	1.295226	-0.287514
C	-6.314385	-0.252502	-0.142721
C	-4.839411	-0.218169	0.064930
C	-7.170255	0.712185	0.373452
C	-6.904858	-1.314505	-0.818186
C	-8.539920	0.645399	0.233997
C	-8.267484	-1.414792	-0.997557
C	-9.078849	-0.426299	-0.461013
H	5.968065	1.103063	0.437053
H	-0.399102	2.535005	-0.193998
H	-2.487088	-0.498314	0.548367
H	-4.798947	1.627202	-0.815069
H	-9.169912	1.412699	0.663284
H	-8.684284	-2.249403	-1.544973
H	-10.150807	-0.493167	-0.586721

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	1.710271
Cl2	C23	1.720483
F3	C17	1.370631
F4	C18	1.344537
F5	C18	1.344217
F6	C21	1.331509
F7	C21	1.330339
F8	C21	1.333676
F9	C24	1.332865
F10	C29	1.336520
F11	C30	1.332753
O12	C19	1.367210
O12	C18	1.363710
O13	C26	1.212110
O14	C28	1.214729
N15	C20	1.387748
N15	C26	1.353866
N15	H36	1.017642
N16	C28	1.363202
N16	C26	1.398476
N16	H37	1.012606
C17	H34	1.094720
C17	C18	1.530900
C17	C21	1.529098
C19	C23	1.385628
C19	C22	1.391599
C20	C25	1.391745
C20	C24	1.394343
C22	C24	1.378537
C23	C25	1.385119
C25	H35	1.076811
C27	C28	1.489915
C27	C30	1.390238
C27	C29	1.389089
C29	C31	1.378365
C30	C32	1.378035
C31	H38	1.081631
C31	C33	1.386369
C32	C33	1.386835
C32	H39	1.081648
C33	H40	1.081373

Solvation input


CPCM Dielectric	-0.03153168Eh
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	-2806.52799457	Eh
Nuclear Repulsion	3857.53877387	Eh
Electronic Energy	-6664.06676844	Eh
One Electron Energy	-11552.00511153	Eh
Two Electron Energy	4887.93834310	Eh
Potential Energy	-5605.17634033	Eh
Kinetic Energy	2798.64834576	Eh
Virial Ratio	2.00281552
Dispersion correction	-0.020231762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.89290	50.24780	-3.64510
y	6.77967	-5.90621	0.87346
z	-0.44538	0.17781	-0.26757
μ [Debye]			9.55164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.52799457	Eh
Final Single Point Energy	-2806.54822633
CPCM Dielectric	-0.03153168	Eh
Nuclear Repulsion	3857.53877387	Eh
Dispersion correction	-0.020231762	Eh

Report data

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