Noviflumuron_CONF3_water

Title:	Noviflumuron_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343390
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_CONF3_water
Cl	2.307648	-1.907866	1.346458
Cl	2.345768	1.845247	-2.511713
F	6.494929	1.386347	0.821615
F	4.037729	2.100722	0.018471
F	4.005204	0.609220	1.548698
F	6.001404	-1.298053	1.466615
F	7.608259	-0.904007	0.099093
F	5.755348	-1.722859	-0.630727
F	-0.533310	-1.520588	1.206032
F	-6.168599	-0.116985	2.524385
F	-6.479733	-0.306931	-2.134586
O	3.577645	-0.008703	-0.559384
O	-2.562651	1.968440	-1.537411
O	-4.149238	-1.102035	0.715300
N	-1.983636	0.119321	-0.324545
N	-4.205940	0.768973	-0.580302
C	5.793820	0.559681	-0.018102
C	4.309148	0.803734	0.253255
C	2.211561	0.067536	-0.499121
C	-0.599505	0.154184	-0.438499
C	6.283583	-0.865524	0.239491
C	1.503754	-0.766424	0.358737
C	1.501640	0.900133	-1.349149
C	0.125837	-0.711127	0.378810
C	0.117438	0.950368	-1.326432
C	-2.855682	1.006042	-0.857952
C	-6.267609	-0.195259	0.192077
C	-4.779742	-0.238265	0.135390
C	-6.915991	-0.163740	1.420869
C	-7.072195	-0.243211	-0.938829
C	-8.288910	-0.151494	1.537073
C	-8.449177	-0.249847	-0.872303
C	-9.048246	-0.197443	0.377027
H	6.010603	0.821865	-1.057783
H	-0.390285	1.608680	-2.010599
H	-2.391889	-0.608899	0.257259
H	-4.816099	1.471130	-0.981654
H	-8.753506	-0.106817	2.512445
H	-9.038278	-0.297664	-1.777655
H	-10.126898	-0.194419	0.448392

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	1.710184
Cl2	C23	1.719694
F3	C17	1.371151
F4	C18	1.345723
F5	C18	1.344764
F6	C21	1.331368
F7	C21	1.332651
F8	C21	1.330915
F9	C24	1.331915
F10	C29	1.333615
F11	C30	1.336004
O12	C19	1.369536
O12	C18	1.362179
O13	C26	1.213978
O14	C28	1.216524
N15	C20	1.389251
N15	C26	1.353241
N15	H36	1.017581
N16	C26	1.398745
N16	H37	1.013115
N16	C28	1.362348
C17	H34	1.093925
C17	C18	1.528871
C17	C21	1.528866
C19	C22	1.390108
C19	C23	1.385552
C20	C24	1.393872
C20	C25	1.391525
C22	C24	1.379172
C23	C25	1.385300
C25	H35	1.076681
C27	C29	1.389720
C27	C30	1.388743
C27	C28	1.489567
C29	C31	1.377882
C30	C32	1.378604
C31	H38	1.081294
C31	C33	1.387231
C32	H39	1.081198
C32	C33	1.386526
C33	H40	1.081014

Solvation input


CPCM Dielectric	-0.03740652Eh
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	-2806.51590516	Eh
Nuclear Repulsion	3885.91453138	Eh
Electronic Energy	-6692.43043654	Eh
One Electron Energy	-11608.71280895	Eh
Two Electron Energy	4916.28237241	Eh
Potential Energy	-5605.15530266	Eh
Kinetic Energy	2798.63939750	Eh
Virial Ratio	2.00281441
Dispersion correction	-0.020681073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.18629	49.39437	-3.79192
y	4.27925	-3.97519	0.30407
z	-5.48583	4.58262	-0.90321
μ [Debye]			9.93805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.51590516	Eh
Final Single Point Energy	-2806.53658623
CPCM Dielectric	-0.03740652	Eh
Nuclear Repulsion	3885.91453138	Eh
Dispersion correction	-0.020681073	Eh

Report data

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