Noviflumuron_CONF3_octanol

Title:	Noviflumuron_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343408
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_CONF3_octanol
Cl	2.293593	-1.917516	1.366458
Cl	2.352941	1.830433	-2.498816
F	6.501292	1.399033	0.797017
F	4.025144	2.086962	0.046028
F	4.028777	0.583241	1.565252
F	6.060389	-1.292276	1.446685
F	7.633507	-0.873646	0.047765
F	5.779007	-1.716312	-0.647891
F	-0.544264	-1.523069	1.216431
F	-6.193070	-0.118081	2.532891
F	-6.473834	-0.281498	-2.131848
O	3.575239	-0.022300	-0.539093
O	-2.562529	1.932897	-1.583585
O	-4.155518	-1.073263	0.746632
N	-1.985888	0.123646	-0.313015
N	-4.208384	0.767519	-0.589618
C	5.794774	0.564333	-0.030220
C	4.310762	0.790375	0.267254
C	2.211003	0.056716	-0.482254
C	-0.602374	0.151460	-0.428488
C	6.311118	-0.854303	0.214971
C	1.497498	-0.774324	0.374483
C	1.504062	0.889919	-1.334846
C	0.119569	-0.715602	0.390535
C	0.119778	0.945731	-1.314718
C	-2.857341	0.995607	-0.874163
C	-6.273659	-0.182374	0.197791
C	-4.784247	-0.223416	0.148462
C	-6.930169	-0.162203	1.423165
C	-7.072199	-0.228540	-0.938180
C	-8.304195	-0.158541	1.530173
C	-8.449675	-0.241701	-0.880309
C	-9.056497	-0.200748	0.365608
H	5.988237	0.831780	-1.073979
H	-0.385298	1.608423	-1.997221
H	-2.395321	-0.589632	0.286126
H	-4.813512	1.469149	-0.998760
H	-8.775316	-0.123265	2.503190
H	-9.033282	-0.287028	-1.789803
H	-10.135961	-0.204029	0.430771

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	1.710167
Cl2	C23	1.720462
F3	C17	1.371209
F4	C18	1.345978
F5	C18	1.344328
F6	C21	1.331092
F7	C21	1.333058
F8	C21	1.330689
F9	C24	1.332209
F10	C29	1.332949
F11	C30	1.336297
O12	C19	1.367704
O12	C18	1.360746
O13	C26	1.211902
O14	C28	1.214639
N15	C20	1.388603
N15	C26	1.354486
N15	H36	1.017532
N16	C26	1.399395
N16	H37	1.012848
N16	C28	1.363207
C17	H34	1.094709
C17	C18	1.530319
C17	C21	1.529463
C19	C22	1.390581
C19	C23	1.385968
C20	C24	1.394201
C20	C25	1.392039
C22	C24	1.379273
C23	C25	1.385555
C25	H35	1.077067
C27	C29	1.390307
C27	C30	1.389326
C27	C28	1.490794
C29	C31	1.378191
C30	C32	1.378754
C31	H38	1.081648
C31	C33	1.387066
C32	H39	1.081587
C32	C33	1.386441
C33	H40	1.081434

Solvation input


CPCM Dielectric	-0.03151770Eh
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	-2806.52863252	Eh
Nuclear Repulsion	3882.92948122	Eh
Electronic Energy	-6689.45811374	Eh
One Electron Energy	-11602.73311270	Eh
Two Electron Energy	4913.27499896	Eh
Potential Energy	-5605.16523994	Eh
Kinetic Energy	2798.63660742	Eh
Virial Ratio	2.00281995
Dispersion correction	-0.020640938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.29938	49.54502	-3.75435
y	4.28362	-3.97861	0.30501
z	-5.50767	4.66316	-0.84451
μ [Debye]			9.81193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.52863252	Eh
Final Single Point Energy	-2806.54927346
CPCM Dielectric	-0.0315177	Eh
Nuclear Repulsion	3882.92948122	Eh
Dispersion correction	-0.020640938	Eh

Report data

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