Metaflumizone_E_CONF87_water

Title:	Metaflumizone_E_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346543
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_CONF87_water
F	-4.115608	-4.431572	1.244727
F	-4.339849	-5.110954	-0.783853
F	-5.451708	-3.403069	-0.084724
F	7.842550	3.101599	-0.660939
F	7.724362	1.268106	-1.759160
F	9.464983	1.689202	-0.561214
O	7.641235	1.189027	0.466735
O	1.581506	2.827575	2.467651
N	-0.429126	0.470608	0.926369
N	-0.063240	1.533779	1.650957
N	2.107574	1.098069	1.052007
N	-8.208285	1.116449	-2.767837
C	-2.835086	0.755510	1.490572
C	-1.646179	0.100127	0.832424
C	-1.890576	-1.094486	-0.002955
C	-4.021966	0.850259	0.569401
C	-2.889408	-1.993666	0.351159
C	-3.150879	-3.104185	-0.440521
C	-1.148066	-1.332550	-1.159469
C	-5.265402	0.364627	0.962156
C	-3.886250	1.424936	-0.693087
C	-2.419211	-3.331049	-1.596867
C	-1.412673	-2.440572	-1.945615
C	-4.259004	-4.017019	-0.022328
C	-6.355568	0.433985	0.113243
C	-4.964554	1.502113	-1.553480
C	-6.202869	1.000977	-1.150313
C	3.494707	1.184541	0.958309
C	1.260253	1.879313	1.764884
C	4.132041	0.166085	0.243870
C	4.270749	2.203904	1.511984
C	6.251314	1.195827	0.608128
C	5.502370	0.167310	0.064272
C	5.646351	2.203802	1.332241
C	-7.312501	1.065278	-2.041776
C	8.147234	1.804501	-0.613660
H	-3.105740	0.194117	2.388979
H	-2.592307	1.763572	1.832284
H	-3.457731	-1.834027	1.258719
H	-0.374008	-0.636545	-1.455308
H	-5.380405	-0.085895	1.939926
H	-2.926012	1.810110	-1.014678
H	-2.619073	-4.181411	-2.233903
H	-0.839130	-2.609074	-2.846961
H	-7.316485	0.048399	0.425868
H	-4.850949	1.943639	-2.534209
H	-0.714207	2.071923	2.211339
H	1.675942	0.336434	0.543150
H	3.546388	-0.640004	-0.181486
H	3.827103	3.006325	2.076595
H	5.974583	-0.637143	-0.483997
H	6.237900	2.995482	1.773317

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	1.340837
F2	C24	1.335346
F3	C24	1.342896
F4	C36	1.333241
F5	C36	1.333683
F6	C36	1.323823
O7	C32	1.397111
O7	C36	1.342422
O8	C29	1.223228
N9	N10	1.337622
N9	C14	1.275657
N10	H47	1.013600
N10	C29	1.372591
N11	C28	1.392981
N11	H48	1.012586
N11	C29	1.355171
N12	C35	1.154215
C13	H37	1.093412
C13	C16	1.505396
C13	H38	1.091741
C13	C14	1.508703
C14	C15	1.478069
C15	C17	1.389815
C15	C19	1.394819
C16	C21	1.393753
C16	C20	1.391484
C17	H39	1.082655
C17	C18	1.388660
C18	C22	1.387062
C18	C24	1.495357
C19	C23	1.384108
C19	H40	1.082178
C20	C25	1.383447
C20	H41	1.082696
C21	C26	1.381655
C21	H42	1.083437
C22	C23	1.388414
C22	H43	1.081145
C23	H44	1.081559
C25	C27	1.393331
C25	H45	1.081560
C26	H46	1.081518
C26	C27	1.395387
C27	C35	1.424824
C28	C30	1.397809
C28	C31	1.395671
C30	H49	1.083373
C30	C33	1.382049
C31	C34	1.387295
C31	H50	1.076795
C32	C34	1.380700
C32	C33	1.383670
C33	H51	1.082002
C34	H52	1.082236

Solvation input


CPCM Dielectric	-0.05745181Eh
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	-1892.95620213	Eh
Nuclear Repulsion	3579.40147989	Eh
Electronic Energy	-5472.35768202	Eh
One Electron Energy	-9711.67070705	Eh
Two Electron Energy	4239.31302502	Eh
Potential Energy	-3778.71030333	Eh
Kinetic Energy	1885.75410120	Eh
Virial Ratio	2.00381922
Dispersion correction	-0.025880711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.35767	22.32838	-0.02929
y	9.64027	-10.55460	-0.91434
z	5.77825	-5.00460	0.77365
μ [Debye]			3.04529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95620213	Eh
Final Single Point Energy	-1892.98208284
CPCM Dielectric	-0.05745181	Eh
Nuclear Repulsion	3579.40147989	Eh
Dispersion correction	-0.025880711	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License