Noviflumuron_CONF4_gas

Title:	Noviflumuron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343418
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_CONF4_gas
Cl	2.117455	-2.909503	-0.471162
Cl	2.500881	2.262761	0.977550
F	6.617901	-0.075213	-1.393223
F	4.109411	-0.966113	-1.819638
F	4.162220	1.096554	-1.260070
F	7.556447	0.319168	1.059912
F	5.603662	0.218545	1.954587
F	6.092070	1.825882	0.602279
F	-0.696593	-2.297389	-0.593382
F	-6.159767	1.584404	1.624659
F	-6.584015	-1.789265	-1.587901
O	3.547585	-0.418261	0.271131
O	-2.329991	2.225010	-0.430767
O	-4.305504	-1.355204	0.122339
N	-1.981481	-0.009001	-0.086679
N	-4.126542	0.873611	-0.300420
C	5.805581	-0.348201	-0.329851
C	4.358866	-0.140374	-0.786992
C	2.197724	-0.274265	0.134686
C	-0.592324	-0.028258	-0.017043
C	6.258881	0.530942	0.839909
C	1.416755	-1.375096	-0.202081
C	1.570795	0.928689	0.428597
C	0.044661	-1.238085	-0.275328
C	0.194430	1.058315	0.350057
C	-2.737889	1.100752	-0.279468
C	-6.305880	-0.101446	0.006682
C	-4.822721	-0.274453	-0.042917
C	-6.926452	0.803487	0.859244
C	-7.136546	-0.919047	-0.752813
C	-8.297681	0.916118	0.957228
C	-8.512539	-0.833391	-0.691978
C	-9.083389	0.089265	0.170324
H	5.926150	-1.396745	-0.037235
H	-0.256952	2.009387	0.578726
H	-2.477717	-0.894296	-0.033674
H	-4.643560	1.725072	-0.460225
H	-8.734673	1.631589	1.639335
H	-9.119923	-1.480036	-1.309389
H	-10.160144	0.163963	0.231125

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	1.708154
Cl2	C23	1.716437
F3	C17	1.365704
F4	C18	1.345522
F5	C18	1.338829
F6	C21	1.333014
F7	C21	1.330192
F8	C21	1.327088
F9	C24	1.331443
F10	C29	1.335476
F11	C30	1.326628
O12	C19	1.364359
O12	C18	1.361992
O13	C26	1.205499
O14	C28	1.209482
N15	C20	1.391035
N15	H36	1.016271
N15	C26	1.356788
N16	C26	1.407263
N16	H37	1.008876
N16	C28	1.367123
C17	C18	1.531390
C17	H34	1.095265
C17	C21	1.531898
C19	C22	1.391098
C19	C23	1.387992
C20	C25	1.390822
C20	C24	1.391453
C22	C24	1.380862
C23	C25	1.384685
C25	H35	1.077299
C27	C28	1.494039
C27	C30	1.391154
C27	C29	1.389559
C29	C31	1.379332
C30	C32	1.379998
C31	C33	1.385728
C31	H38	1.080801
C32	C33	1.385904
C32	H39	1.080861
C33	H40	1.081054

Total SCF energy

	Value	Units
Total Energy	-2806.50510879	Eh
Nuclear Repulsion	3886.40677013	Eh
Electronic Energy	-6692.91187892	Eh
One Electron Energy	-11609.66698711	Eh
Two Electron Energy	4916.75510819	Eh
Potential Energy	-5605.22464414	Eh
Kinetic Energy	2798.71953535	Eh
Virial Ratio	2.00278183
Dispersion correction	-0.020767197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.09377	49.99309	-3.10068
y	2.56817	-2.77438	-0.20620
z	1.11558	-0.79717	0.31841
μ [Debye]			7.94007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.50510879	Eh
Final Single Point Energy	-2806.52587599
Nuclear Repulsion	3886.40677013	Eh
Dispersion correction	-0.020767197	Eh

Report data

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