Noviflumuron_CONF5_water

Title:	Noviflumuron_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343383
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_water
Cl	2.116833	-2.094435	1.559156
Cl	2.345099	3.042158	-0.041670
F	5.784428	-0.769663	1.289574
F	3.866502	-1.166310	-0.732938
F	4.106846	0.875384	-1.332148
F	6.702289	0.241884	-1.944954
F	6.533763	-1.747812	-1.129330
F	7.950614	-0.365370	-0.297026
F	-0.698056	-1.732298	1.138446
F	-6.659803	1.743094	1.049864
F	-6.083279	-2.252736	-1.306623
O	3.485110	0.435112	0.773065
O	-2.555892	2.384949	-0.730372
O	-4.248867	-1.132892	0.601325
N	-2.057188	0.391942	0.272014
N	-4.231603	0.932936	-0.355876
C	5.704261	0.048343	0.192014
C	4.251444	0.042513	-0.287205
C	2.123725	0.445941	0.623210
C	-0.676916	0.491108	0.384569
C	6.727727	-0.467731	-0.818702
C	1.375156	-0.680498	0.947619
C	1.456154	1.596853	0.237268
C	0.002837	-0.643424	0.824229
C	0.076726	1.629606	0.117198
C	-2.885076	1.302652	-0.289313
C	-6.312867	-0.247314	-0.128161
C	-4.840708	-0.202706	0.086486
C	-7.179586	0.714490	0.374097
C	-6.889211	-1.317189	-0.802646
C	-8.547030	0.637818	0.221035
C	-8.248814	-1.429048	-0.994316
C	-9.071914	-0.441892	-0.472406
H	5.972912	1.071432	0.472080
H	-0.397880	2.547459	-0.185004
H	-2.494230	-0.476270	0.573944
H	-4.804958	1.627751	-0.819274
H	-9.185832	1.404308	0.638024
H	-8.654611	-2.269456	-1.540677
H	-10.141810	-0.516414	-0.608016

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	1.709760
Cl2	C23	1.719574
F3	C17	1.371203
F4	C18	1.344660
F5	C18	1.344057
F6	C21	1.331407
F7	C21	1.331435
F8	C21	1.333445
F9	C24	1.332528
F10	C29	1.335987
F11	C30	1.333704
O12	C19	1.369651
O12	C18	1.365860
O13	C26	1.214192
O14	C28	1.216791
N15	C20	1.388400
N15	C26	1.352730
N15	H36	1.017821
N16	C28	1.362489
N16	C26	1.397947
N16	H37	1.013036
C17	H34	1.094222
C17	C18	1.529824
C17	C21	1.528189
C19	C23	1.385352
C19	C22	1.390849
C20	C25	1.391273
C20	C24	1.393746
C22	C24	1.378354
C23	C25	1.385031
C25	H35	1.076583
C27	C28	1.488394
C27	C30	1.389869
C27	C29	1.388716
C29	C31	1.378118
C30	C32	1.377596
C31	H38	1.081413
C31	C33	1.386412
C32	C33	1.387213
C32	H39	1.081419
C33	H40	1.081028

Solvation input


CPCM Dielectric	-0.03744859Eh
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	-2806.51539932	Eh
Nuclear Repulsion	3858.40743879	Eh
Electronic Energy	-6664.92283811	Eh
One Electron Energy	-11553.75647833	Eh
Two Electron Energy	4888.83364021	Eh
Potential Energy	-5605.15905862	Eh
Kinetic Energy	2798.64365930	Eh
Virial Ratio	2.00281270
Dispersion correction	-0.020238712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.86599	50.15786	-3.70813
y	6.75024	-5.84011	0.91012
z	-0.36395	0.10294	-0.26101
μ [Debye]			9.72772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.51539932	Eh
Final Single Point Energy	-2806.53563803
CPCM Dielectric	-0.03744859	Eh
Nuclear Repulsion	3858.40743879	Eh
Dispersion correction	-0.020238712	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License