Noviflumuron_CONF7_octanol

Title:	Noviflumuron_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343396
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_CONF7_octanol
Cl	2.086326	-2.619060	-0.791340
Cl	2.382567	2.759224	-0.876080
F	6.019374	0.967709	-0.903601
F	4.061216	1.091196	1.018788
F	3.921485	-1.045949	1.087026
F	6.546483	-1.345866	1.686204
F	6.719717	0.799823	1.771095
F	7.963396	-0.322362	0.427592
F	-0.722440	-2.109377	-0.514967
F	-6.049631	0.879408	2.274339
F	-6.681221	-1.325145	-1.790899
O	3.486825	-0.000177	-0.839671
O	-2.542970	2.426318	-0.207465
O	-4.265369	-1.321371	-0.145286
N	-2.052696	0.199198	-0.353200
N	-4.235468	0.953066	-0.063016
C	5.711924	-0.149964	-0.170776
C	4.256233	-0.018326	0.286131
C	2.129310	0.085784	-0.696728
C	-0.671412	0.239521	-0.482206
C	6.741333	-0.250903	0.954881
C	1.364017	-1.075271	-0.650741
C	1.478100	1.309087	-0.684526
C	-0.007616	-0.984860	-0.547552
C	0.099743	1.394912	-0.575743
C	-2.879191	1.262230	-0.212653
C	-6.317267	-0.205055	0.223156
C	-4.845574	-0.263960	-0.005847
C	-6.874995	0.355064	1.363747
C	-7.194013	-0.775306	-0.690144
C	-8.233784	0.369910	1.596368
C	-8.560311	-0.770919	-0.509736
C	-9.069908	-0.193130	0.643797
H	5.800144	-1.040254	-0.800831
H	-0.363075	2.367095	-0.565040
H	-2.499302	-0.715194	-0.348773
H	-4.818929	1.778169	0.002811
H	-8.627988	0.809232	2.502708
H	-9.210539	-1.209586	-1.254763
H	-10.139220	-0.184385	0.804494

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	1.710200
Cl2	C23	1.719782
F3	C17	1.371405
F4	C18	1.343822
F5	C18	1.345176
F6	C21	1.331069
F7	C21	1.330676
F8	C21	1.332883
F9	C24	1.332882
F10	C29	1.336166
F11	C30	1.333019
O12	C18	1.363726
O12	C19	1.367724
O13	C26	1.211682
O14	C28	1.214166
N15	C20	1.387881
N15	C26	1.353841
N15	H36	1.017639
N16	H37	1.012697
N16	C26	1.399093
N16	C28	1.362589
C17	C18	1.531381
C17	C21	1.528717
C17	H34	1.094243
C19	C23	1.385891
C19	C22	1.391344
C20	C25	1.392249
C20	C24	1.394275
C22	C24	1.378477
C23	C25	1.385304
C25	H35	1.076780
C27	C28	1.490568
C27	C30	1.388520
C27	C29	1.387711
C29	C31	1.378637
C30	C32	1.378164
C31	H38	1.081597
C31	C33	1.386906
C32	H39	1.081800
C32	C33	1.387144
C33	H40	1.081355

Solvation input


CPCM Dielectric	-0.03160143Eh
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	-2806.52796357	Eh
Nuclear Repulsion	3855.25391886	Eh
Electronic Energy	-6661.78188243	Eh
One Electron Energy	-11547.35520155	Eh
Two Electron Energy	4885.57331912	Eh
Potential Energy	-5605.18379366	Eh
Kinetic Energy	2798.65583009	Eh
Virial Ratio	2.00281283
Dispersion correction	-0.020239777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.22318	50.46367	-3.75951
y	3.75117	-4.07995	-0.32878
z	-2.05951	1.92782	-0.13169
μ [Debye]			9.59823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.52796357	Eh
Final Single Point Energy	-2806.54820334
CPCM Dielectric	-0.03160143	Eh
Nuclear Repulsion	3855.25391886	Eh
Dispersion correction	-0.020239777	Eh

Report data

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