Noviflumuron_CONF28_water

Title:	Noviflumuron_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343392
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_CONF28_water
Cl	2.522371	-0.688084	2.191848
Cl	2.124531	-0.208980	-3.156478
F	6.408940	1.687409	-0.429056
F	3.941824	1.613385	-1.544147
F	3.914803	1.529116	0.589255
F	5.764791	-1.647623	0.449845
F	5.883048	0.033284	1.791967
F	7.563770	-0.469496	0.552459
F	-0.345629	-0.681279	2.059677
F	-6.584862	-2.387094	0.399941
F	-6.130698	2.130386	-0.688248
O	3.553711	-0.356517	-0.562066
O	-2.159224	1.340771	1.324394
O	-4.399085	-1.156328	-1.070353
N	-1.985685	-0.369837	-0.159596
N	-4.064416	0.417248	0.544230
C	5.739130	0.496945	-0.541417
C	4.243947	0.817080	-0.502752
C	2.190093	-0.320435	-0.464972
C	-0.591215	-0.337302	-0.252027
C	6.233011	-0.409879	0.585830
C	1.587045	-0.456306	0.779820
C	1.396831	-0.245578	-1.601229
C	0.207572	-0.482491	0.872672
C	0.017950	-0.237305	-1.493233
C	-2.671540	0.507533	0.604360
C	-6.305274	-0.131210	-0.131856
C	-4.838182	-0.345894	-0.277475
C	-7.142572	-1.197959	0.167557
C	-6.910794	1.096320	-0.360070
C	-8.510812	-1.065106	0.259277
C	-8.275842	1.276912	-0.291929
C	-9.068247	0.183586	0.024236
H	5.978244	0.028275	-1.501061
H	-0.595901	-0.154656	-2.379882
H	-2.500045	-0.937821	-0.825640
H	-4.533161	1.047616	1.184119
H	-9.126548	-1.918592	0.507855
H	-8.708031	2.249082	-0.485418
H	-10.140611	0.305497	0.085485

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	1.709497
Cl2	C23	1.717465
F3	C17	1.370575
F4	C18	1.345319
F5	C18	1.344548
F6	C21	1.330313
F7	C21	1.331779
F8	C21	1.332512
F9	C24	1.324586
F10	C29	1.333823
F11	C30	1.336242
O12	C19	1.367546
O12	C18	1.362818
O13	C26	1.214579
O14	C28	1.215839
N15	C20	1.397909
N15	H36	1.015277
N15	C26	1.350483
N16	C26	1.397094
N16	H37	1.013185
N16	C28	1.362461
C17	C18	1.529560
C17	H34	1.094415
C17	C21	1.528703
C19	C23	1.387785
C19	C22	1.389833
C20	C24	1.387115
C20	C25	1.386244
C22	C24	1.382842
C23	C25	1.383128
C25	H35	1.081568
C27	C29	1.388765
C27	C28	1.489850
C27	C30	1.387648
C29	C31	1.377731
C30	C32	1.378627
C31	C33	1.387519
C31	H38	1.081370
C32	C33	1.386805
C32	H39	1.081360
C33	H40	1.081008

Solvation input


CPCM Dielectric	-0.04383894Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2806.51422491	Eh
Nuclear Repulsion	3901.87343491	Eh
Electronic Energy	-6708.38765982	Eh
One Electron Energy	-11641.05802396	Eh
Two Electron Energy	4932.67036414	Eh
Potential Energy	-5605.19628983	Eh
Kinetic Energy	2798.68206492	Eh
Virial Ratio	2.00279852
Dispersion correction	-0.020978087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.04883	49.47878	-3.57004
y	0.03160	-0.46590	-0.43430
z	-4.92764	3.65271	-1.27493
μ [Debye]			9.69864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.51422491	Eh
Final Single Point Energy	-2806.53520299
CPCM Dielectric	-0.04383894	Eh
Nuclear Repulsion	3901.87343491	Eh
Dispersion correction	-0.020978087	Eh

Report data

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