Metaflumizone_E_CONF101_water

Title:	Metaflumizone_E_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346576
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_CONF101_water
F	-5.110750	-3.452398	0.104558
F	-3.438705	-4.369109	1.099189
F	-3.974201	-4.987591	-0.888645
F	9.583629	1.057771	-0.082574
F	8.043772	-0.429173	0.149244
F	8.199337	1.169931	1.565203
O	7.557129	1.641375	-0.515561
O	1.617703	3.308713	1.838282
N	-0.445144	0.908629	0.438931
N	-0.057767	1.979376	1.142760
N	2.059986	1.620184	0.345345
N	-8.936943	0.122723	-1.563057
C	-2.765466	1.082160	1.283117
C	-1.645347	0.477855	0.470185
C	-1.902227	-0.724063	-0.351667
C	-4.127003	0.890099	0.674226
C	-2.717229	-1.742661	0.128368
C	-2.963751	-2.868722	-0.647473
C	-1.329242	-0.856428	-1.616191
C	-5.146301	0.274229	1.393589
C	-4.381324	1.323796	-0.625817
C	-2.397358	-2.993262	-1.907879
C	-1.573854	-1.982302	-2.382923
C	-3.867738	-3.922524	-0.090658
C	-6.392465	0.071066	0.827812
C	-5.620195	1.130534	-1.205665
C	-6.627702	0.495292	-0.478056
C	3.440416	1.692284	0.178678
C	1.260621	2.365358	1.147161
C	4.011274	0.733623	-0.663950
C	4.270419	2.639873	0.778877
C	6.181825	1.636517	-0.267780
C	5.374098	0.700979	-0.889875
C	5.639127	2.603116	0.555355
C	-7.903902	0.284297	-1.074953
C	8.321938	0.870184	0.271574
H	-2.744622	0.664144	2.293694
H	-2.601214	2.157450	1.397501
H	-3.145465	-1.665967	1.119924
H	-0.701791	-0.066299	-2.006972
H	-4.959454	-0.065410	2.404471
H	-3.599559	1.809772	-1.196913
H	-2.585538	-3.858943	-2.527342
H	-1.129346	-2.071718	-3.364739
H	-7.176180	-0.415620	1.392335
H	-5.809150	1.463690	-2.217232
H	-0.676808	2.484579	1.766810
H	1.595603	0.869416	-0.150505
H	3.379820	-0.001799	-1.148357
H	3.874582	3.408245	1.421291
H	5.791551	-0.043368	-1.554809
H	6.272788	3.346648	1.020915

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	1.343208
F2	C24	1.341359
F3	C24	1.335098
F4	C36	1.323810
F5	C36	1.334417
F6	C36	1.333550
O7	C32	1.397455
O7	C36	1.341361
O8	C29	1.222732
N9	N10	1.338632
N9	C14	1.275551
N10	C29	1.373735
N10	H47	1.013844
N11	C28	1.392323
N11	C29	1.355425
N11	H48	1.012507
N12	C35	1.153917
C13	C14	1.510202
C13	H38	1.093760
C13	H37	1.093818
C13	C16	1.503801
C14	C15	1.478525
C15	C17	1.390037
C15	C19	1.394580
C16	C20	1.391311
C16	C21	1.393874
C17	H39	1.082798
C17	C18	1.389502
C18	C24	1.495906
C18	C22	1.387420
C19	C23	1.383946
C19	H40	1.081993
C20	H41	1.082658
C20	C25	1.383584
C21	C26	1.381440
C21	H42	1.083273
C22	C23	1.387756
C22	H43	1.080995
C23	H44	1.081455
C25	H45	1.081554
C25	C27	1.393053
C26	C27	1.395714
C26	H46	1.081649
C27	C35	1.424602
C28	C31	1.395374
C28	C30	1.398189
C30	H49	1.083619
C30	C33	1.381809
C31	C34	1.387326
C31	H50	1.076930
C32	C34	1.380719
C32	C33	1.383711
C33	H51	1.081876
C34	H52	1.082179

Solvation input


CPCM Dielectric	-0.05737042Eh
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	-1892.95556394	Eh
Nuclear Repulsion	3585.33464698	Eh
Electronic Energy	-5478.29021091	Eh
One Electron Energy	-9723.63987052	Eh
Two Electron Energy	4245.34965961	Eh
Potential Energy	-3778.70688659	Eh
Kinetic Energy	1885.75132266	Eh
Virial Ratio	2.00382036
Dispersion correction	-0.026042835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.70243	25.73127	0.02884
y	17.94761	-17.97503	-0.02742
z	-3.19731	3.12239	-0.07492
μ [Debye]			0.21564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95556394	Eh
Final Single Point Energy	-1892.98160677
CPCM Dielectric	-0.05737042	Eh
Nuclear Repulsion	3585.33464698	Eh
Dispersion correction	-0.026042835	Eh

Report data

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