Metaflumizone_E_CONF96_water

Title:	Metaflumizone_E_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346537
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_CONF96_water
F	-4.547633	-4.965670	-0.010550
F	-4.080765	-4.257285	-1.987443
F	-5.435431	-3.150418	-0.742415
F	9.411052	1.298134	1.574253
F	8.461580	1.939449	-0.249021
F	8.104626	-0.034538	0.501677
O	7.299348	1.708068	1.635592
O	1.691561	3.402482	-1.441521
N	-0.362572	0.700299	-0.773572
N	0.047974	1.878875	-1.249377
N	2.071430	1.475000	-0.252720
N	-8.559159	0.445263	1.812344
C	-2.665631	0.977303	-1.663723
C	-1.552777	0.268154	-0.930843
C	-1.839556	-1.043154	-0.307063
C	-3.974012	0.925625	-0.919075
C	-2.834832	-1.870203	-0.816478
C	-3.159841	-3.061765	-0.177347
C	-1.145694	-1.454737	0.832981
C	-5.140622	0.529313	-1.566053
C	-4.027257	1.251627	0.434614
C	-2.470099	-3.460971	0.957746
C	-1.451395	-2.654502	1.448196
C	-4.298929	-3.864877	-0.724102
C	-6.334149	0.420988	-0.875598
C	-5.211242	1.149481	1.139392
C	-6.366665	0.722766	0.484338
C	3.392422	1.608509	0.167230
C	1.324579	2.322990	-1.000699
C	3.913081	0.538668	0.901362
C	4.206900	2.714707	-0.078395
C	6.005136	1.661650	1.110592
C	5.210728	0.559585	1.372707
C	5.511719	2.734572	0.394941
C	-7.580308	0.576730	1.215458
C	8.292346	1.233671	0.869887
H	-2.417882	2.026500	-1.840324
H	-2.785428	0.531586	-2.655268
H	-3.360056	-1.587515	-1.719624
H	-0.375600	-0.820659	1.251704
H	-5.109943	0.273842	-2.617790
H	-3.130848	1.571427	0.952078
H	-2.712999	-4.380815	1.471205
H	-0.909134	-2.957971	2.333344
H	-7.230930	0.092473	-1.383178
H	-5.242042	1.387826	2.193798
H	-0.542042	2.487485	-1.804760
H	1.605146	0.621215	0.027903
H	3.290738	-0.323674	1.107816
H	3.847498	3.567590	-0.629190
H	5.588686	-0.273018	1.951003
H	6.128796	3.604100	0.210294

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	1.335199
F2	C24	1.340750
F3	C24	1.342544
F4	C36	1.323552
F5	C36	1.333686
F6	C36	1.333856
O7	C32	1.397413
O7	C36	1.340672
O8	C29	1.222417
N9	N10	1.335657
N9	C14	1.275959
N10	C29	1.374336
N10	H47	1.013398
N11	C29	1.355118
N11	C28	1.392553
N11	H48	1.012482
N12	C35	1.153996
C13	H38	1.093699
C13	H37	1.092420
C13	C16	1.506331
C13	C14	1.509453
C14	C15	1.480160
C15	C17	1.390715
C15	C19	1.396619
C16	C21	1.393408
C16	C20	1.391626
C17	H39	1.082333
C17	C18	1.390661
C18	C24	1.497148
C18	C22	1.386919
C19	C23	1.382526
C19	H40	1.081863
C20	C25	1.383101
C20	H41	1.082755
C21	H42	1.083324
C21	C26	1.381653
C22	C23	1.388773
C22	H43	1.081089
C23	H44	1.081493
C25	C27	1.393396
C25	H45	1.081562
C26	C27	1.395057
C26	H46	1.081448
C27	C35	1.424357
C28	C31	1.395486
C28	C30	1.398068
C30	H49	1.083313
C30	C33	1.380758
C31	C34	1.388162
C31	H50	1.077012
C32	C34	1.380861
C32	C33	1.383595
C33	H51	1.081899
C34	H52	1.082108

Solvation input


CPCM Dielectric	-0.05760737Eh
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	-1892.95508151	Eh
Nuclear Repulsion	3589.63017201	Eh
Electronic Energy	-5482.58525352	Eh
One Electron Energy	-9732.11870486	Eh
Two Electron Energy	4249.53345134	Eh
Potential Energy	-3778.70379117	Eh
Kinetic Energy	1885.74870966	Eh
Virial Ratio	2.00382149
Dispersion correction	-0.026256848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.37610	23.51455	0.13845
y	13.87174	-14.46587	-0.59413
z	-0.33382	-0.41849	-0.75232
μ [Debye]			2.46193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95508151	Eh
Final Single Point Energy	-1892.98133836
CPCM Dielectric	-0.05760737	Eh
Nuclear Repulsion	3589.63017201	Eh
Dispersion correction	-0.026256848	Eh

Report data

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