Noviflumuron_CONF53_octanol

Title:	Noviflumuron_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343398
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_CONF53_octanol
Cl	2.351051	-1.891796	1.652208
Cl	2.091660	3.073665	-0.423656
F	5.679178	-0.692867	1.253689
F	3.838624	-0.943925	-0.840104
F	4.201875	1.096903	-1.392764
F	7.934257	-0.304145	-0.245959
F	6.747472	0.337219	-1.925359
F	6.505028	-1.647254	-1.118745
F	-0.472917	-1.895068	1.118844
F	-6.251805	-1.725073	-2.036801
F	-6.538660	1.666173	1.163042
O	3.454046	0.661699	0.661706
O	-2.545845	-0.266841	2.227401
O	-4.260840	0.334560	-1.474391
N	-2.043432	0.137911	0.051652
N	-4.249205	-0.158806	0.749987
C	5.684102	0.163134	0.184376
C	4.255906	0.239584	-0.358807
C	2.101457	0.542651	0.508194
C	-0.665368	0.280712	0.247727
C	6.723697	-0.373923	-0.800662
C	1.466653	-0.620642	0.928004
C	1.341742	1.585037	-0.005238
C	0.097900	-0.750010	0.776260
C	-0.030758	1.456282	-0.124422
C	-2.890599	-0.099881	1.077429
C	-6.342169	-0.036763	-0.424960
C	-4.854538	0.071788	-0.448594
C	-6.994892	-0.924996	-1.270043
C	-7.139986	0.779314	0.364886
C	-8.368714	-1.023864	-1.322462
C	-8.517393	0.727988	0.336280
C	-9.122241	-0.185911	-0.512937
H	5.989133	1.162524	0.510642
H	-0.621644	2.273053	-0.516802
H	-2.430285	0.374807	-0.856448
H	-4.836041	-0.404003	1.537937
H	-8.839573	-1.739917	-1.982418
H	-9.101503	1.391040	0.960249
H	-10.201493	-0.245181	-0.546205

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	1.709521
Cl2	C23	1.718565
F3	C17	1.369742
F4	C18	1.344048
F5	C18	1.344240
F6	C21	1.333424
F7	C21	1.330876
F8	C21	1.330551
F9	C24	1.324520
F10	C29	1.334249
F11	C30	1.336101
O12	C19	1.366468
O12	C18	1.364774
O13	C26	1.212092
O14	C28	1.213996
N15	C20	1.399249
N15	H36	1.015096
N15	C26	1.351464
N16	C26	1.398750
N16	H37	1.012602
N16	C28	1.362424
C17	H34	1.094657
C17	C18	1.529914
C17	C21	1.529538
C19	C23	1.388290
C19	C22	1.390132
C20	C25	1.386791
C20	C24	1.387196
C22	C24	1.383202
C23	C25	1.383669
C25	H35	1.081769
C27	C28	1.491773
C27	C30	1.387930
C27	C29	1.388946
C29	C31	1.378372
C30	C32	1.378660
C31	C33	1.387551
C31	H38	1.081657
C32	H39	1.081739
C32	C33	1.386442
C33	H40	1.081390

Solvation input


CPCM Dielectric	-0.03681906Eh
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	-2806.52542345	Eh
Nuclear Repulsion	3866.23377298	Eh
Electronic Energy	-6672.75919643	Eh
One Electron Energy	-11569.66261463	Eh
Two Electron Energy	4896.90341819	Eh
Potential Energy	-5605.19741479	Eh
Kinetic Energy	2798.67199133	Eh
Virial Ratio	2.00280613
Dispersion correction	-0.020508016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.30778	50.99039	-3.31739
y	4.86950	-3.78395	1.08555
z	1.18320	-1.55171	-0.36850
μ [Debye]			8.92142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.52542345	Eh
Final Single Point Energy	-2806.54593147
CPCM Dielectric	-0.03681906	Eh
Nuclear Repulsion	3866.23377298	Eh
Dispersion correction	-0.020508016	Eh

Report data

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