Noviflumuron_CONF29_octanol

Title:	Noviflumuron_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343409
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_CONF29_octanol
Cl	2.272679	-2.567642	1.386787
Cl	2.389976	2.495826	-0.448761
F	6.445205	-0.815655	-1.466247
F	3.947461	-1.731091	-1.029334
F	3.997931	0.279056	-1.740985
F	5.824284	1.297527	1.264859
F	6.052850	1.879245	-0.796064
F	7.642530	0.843915	0.207813
F	-0.548869	-2.299526	0.963052
F	-6.396498	1.155709	1.840849
F	-6.311244	-0.709152	-2.451939
O	3.572439	-0.079040	0.426714
O	-2.471603	-0.730310	2.174754
O	-4.193292	0.709759	-1.266204
N	-1.973556	-0.068388	0.060220
N	-4.183952	-0.308542	0.768159
C	5.771024	-0.443544	-0.330918
C	4.279157	-0.478584	-0.667854
C	2.208134	-0.072847	0.344054
C	-0.584264	-0.068700	0.212102
C	6.317800	0.921554	0.088746
C	1.486508	-1.190981	0.745457
C	1.523510	1.059939	-0.076470
C	0.104797	-1.190280	0.652246
C	0.142101	1.062630	-0.132984
C	-2.819299	-0.380497	1.068419
C	-6.284405	0.207916	-0.296847
C	-4.794394	0.236609	-0.322493
C	-7.039709	0.683498	0.768865
C	-6.993236	-0.240284	-1.408012
C	-8.417690	0.712781	0.755978
C	-8.370505	-0.250457	-1.457094
C	-9.075512	0.233566	-0.365691
H	5.971887	-1.163080	0.468983
H	-0.386609	1.949717	-0.454968
H	-2.361626	0.342597	-0.783499
H	-4.764717	-0.685734	1.506135
H	-8.962083	1.106949	1.603176
H	-8.880124	-0.629375	-2.332558
H	-10.156357	0.241623	-0.392593

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	1.710136
Cl2	C23	1.717887
F3	C17	1.371845
F4	C18	1.345163
F5	C18	1.343397
F6	C21	1.329720
F7	C21	1.330511
F8	C21	1.332334
F9	C24	1.324502
F10	C29	1.336358
F11	C30	1.332191
O12	C19	1.366821
O12	C18	1.362778
O13	C26	1.211296
O14	C28	1.214819
N15	C20	1.397569
N15	C26	1.352464
N15	H36	1.015563
N16	C26	1.399147
N16	H37	1.012013
N16	C28	1.363580
C17	C18	1.529843
C17	H34	1.094495
C17	C21	1.529240
C19	C23	1.388796
C19	C22	1.389997
C20	C25	1.388019
C20	C24	1.387975
C22	C24	1.384852
C23	C25	1.382567
C25	H35	1.081726
C27	C28	1.490508
C27	C29	1.390110
C27	C30	1.392125
C29	C31	1.378352
C30	C32	1.378181
C31	H38	1.081423
C31	C33	1.385828
C32	H39	1.081539
C32	C33	1.386533
C33	H40	1.081210

Solvation input


CPCM Dielectric	-0.03614580Eh
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	-2806.52571170	Eh
Nuclear Repulsion	3887.49549203	Eh
Electronic Energy	-6694.02120373	Eh
One Electron Energy	-11612.11556261	Eh
Two Electron Energy	4918.09435888	Eh
Potential Energy	-5605.19768101	Eh
Kinetic Energy	2798.67196930	Eh
Virial Ratio	2.00280624
Dispersion correction	-0.020777681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.17699	49.67920	-3.49779
y	1.27205	-1.26983	0.00221
z	1.37455	-1.29421	0.08033
μ [Debye]			8.89303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.5257117	Eh
Final Single Point Energy	-2806.54648939
CPCM Dielectric	-0.0361458	Eh
Nuclear Repulsion	3887.49549203	Eh
Dispersion correction	-0.020777681	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License