Metaflumizone_E_CONF103_water

Title:	Metaflumizone_E_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346574
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H16F6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Metaflumizone_E_CONF103_water
F	-1.352435	-3.081228	-2.635744
F	-1.400076	-4.888630	-1.472492
F	0.121005	-3.412416	-1.110761
F	8.876164	0.102051	-0.157134
F	7.280950	-0.974320	0.815455
F	7.738724	1.026572	1.422643
O	6.854698	0.697154	-0.595715
O	1.155660	3.499462	1.247078
N	-1.056166	0.855283	1.017299
N	-0.595631	2.086113	1.248299
N	1.459651	1.314725	0.603618
N	-8.635085	1.698626	-2.741237
C	-3.389538	1.397118	1.679801
C	-2.275158	0.517917	1.182075
C	-2.592047	-0.884168	0.828652
C	-4.541067	1.464677	0.710879
C	-1.783919	-1.575675	-0.071581
C	-2.061612	-2.893297	-0.402664
C	-3.691493	-1.541993	1.380195
C	-4.311277	1.643238	-0.651541
C	-5.851766	1.363774	1.168787
C	-3.156610	-3.543756	0.152496
C	-3.965548	-2.858213	1.044931
C	-1.177390	-3.574454	-1.400608
C	-5.364716	1.708604	-1.543758
C	-6.917709	1.432101	0.290124
C	-6.672432	1.600689	-1.071242
C	2.821212	1.242957	0.325627
C	0.732162	2.371357	1.039005
C	3.730444	2.286091	0.500960
C	3.284473	0.017138	-0.161423
C	5.508246	0.867949	-0.261380
C	5.072605	2.091178	0.207963
C	4.620212	-0.175641	-0.454457
C	-7.759130	1.656903	-1.990880
C	7.663074	0.220409	0.362107
H	-3.740862	1.017902	2.642441
H	-3.047698	2.413846	1.881781
H	-0.939725	-1.066329	-0.518575
H	-4.337218	-1.042210	2.089686
H	-3.298912	1.727717	-1.026880
H	-6.041878	1.222544	2.225123
H	-3.391703	-4.568438	-0.099804
H	-4.818127	-3.356076	1.485900
H	-5.177941	1.839601	-2.600804
H	-7.932555	1.347725	0.654288
H	-1.186533	2.853988	1.546699
H	0.937163	0.457948	0.467862
H	3.417670	3.249162	0.867818
H	2.588168	-0.799008	-0.312336
H	5.768721	2.908893	0.340689
H	4.955695	-1.128393	-0.841874

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.341445
F2	C24	1.334846
F3	C24	1.340185
F4	C36	1.324842
F5	C36	1.333762
F6	C36	1.334301
O7	C36	1.340963
O7	C32	1.397814
O8	C29	1.222811
N9	N10	1.334315
N9	C14	1.275503
N10	C29	1.374119
N10	H47	1.013824
N11	C28	1.391502
N11	C29	1.354723
N11	H48	1.012665
N12	C35	1.154155
C13	C16	1.506450
C13	H38	1.091506
C13	H37	1.092661
C13	C14	1.504184
C14	C15	1.480260
C15	C17	1.393439
C15	C19	1.394889
C16	C20	1.393153
C16	C21	1.392046
C17	C18	1.386671
C17	H39	1.082544
C18	C22	1.389360
C18	C24	1.497236
C19	C23	1.385620
C19	H40	1.081721
C20	C25	1.382048
C20	H41	1.083005
C21	C26	1.383095
C21	H42	1.082559
C22	C23	1.385926
C22	H43	1.081155
C23	H44	1.081301
C25	H45	1.081384
C25	C27	1.394646
C26	H46	1.081502
C26	C27	1.393521
C27	C35	1.424713
C28	C30	1.394838
C28	C31	1.398020
C30	H49	1.076995
C30	C33	1.387528
C31	H50	1.083379
C31	C34	1.381025
C32	C33	1.380708
C32	C34	1.383822
C33	H51	1.082059
C34	H52	1.081840

Solvation input


CPCM Dielectric	-0.05785429Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1892.95688790	Eh
Nuclear Repulsion	3610.65071550	Eh
Electronic Energy	-5503.60760341	Eh
One Electron Energy	-9774.21256821	Eh
Two Electron Energy	4270.60496480	Eh
Potential Energy	-3778.72007267	Eh
Kinetic Energy	1885.76318477	Eh
Virial Ratio	2.00381474
Dispersion correction	-0.025439724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.19418	42.12396	-2.07022
y	17.09323	-17.89482	-0.80158
z	11.25317	-8.65425	2.59893
μ [Debye]			8.68788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.9568879	Eh
Final Single Point Energy	-1892.98232763
CPCM Dielectric	-0.05785429	Eh
Nuclear Repulsion	3610.6507155	Eh
Dispersion correction	-0.025439724	Eh

Report data

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