Metaflumizone_E_CONF100_water

Title:	Metaflumizone_E_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346577
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_CONF100_water
F	-5.251124	-4.025994	-0.057175
F	-4.218343	-5.510415	-1.220422
F	-4.684892	-3.599153	-2.084326
F	9.226604	2.007386	-0.347764
F	8.045260	0.289072	0.189596
F	7.952741	2.061227	1.388829
O	7.100390	2.114952	-0.668217
O	1.070150	3.058717	1.850605
N	-0.564028	0.126290	1.022893
N	-0.347888	1.342239	1.529011
N	1.786000	1.201297	0.704509
N	-7.461792	2.781783	-2.673699
C	-2.937941	0.084836	1.743616
C	-1.693314	-0.464521	1.094630
C	-1.735201	-1.816449	0.492983
C	-3.916388	0.699509	0.771309
C	-2.940591	-2.392055	0.102383
C	-2.964895	-3.652570	-0.486459
C	-0.556509	-2.543411	0.298182
C	-5.271793	0.391362	0.870692
C	-3.497761	1.582131	-0.222159
C	-1.790727	-4.363138	-0.679488
C	-0.587529	-3.799785	-0.275479
C	-4.275273	-4.201844	-0.957537
C	-6.192362	0.933528	-0.007005
C	-4.406015	2.133493	-1.107480
C	-5.756784	1.804610	-1.003732
C	3.111100	1.503435	0.401203
C	0.879661	1.945340	1.383845
C	3.780727	2.660543	0.800907
C	3.799741	0.556448	-0.362908
C	5.773913	1.889375	-0.289931
C	5.111592	2.844708	0.454954
C	5.124464	0.741679	-0.709148
C	-6.696656	2.348410	-1.926372
C	8.055441	1.622280	0.134170
H	-3.432806	-0.722206	2.285807
H	-2.686800	0.824432	2.508148
H	-3.869434	-1.855132	0.240398
H	0.390642	-2.126275	0.611957
H	-5.610525	-0.292750	1.638416
H	-2.453189	1.847333	-0.320185
H	-1.793009	-5.345220	-1.131378
H	0.332620	-4.352252	-0.408057
H	-7.240071	0.677813	0.074179
H	-4.070643	2.814004	-1.878324
H	-1.071462	1.889831	1.983038
H	1.451854	0.304433	0.373131
H	3.290524	3.422844	1.382511
H	3.290588	-0.341637	-0.690876
H	5.620034	3.748309	0.764835
H	5.632595	0.000581	-1.311638

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	1.339351
F2	C24	1.335929
F3	C24	1.341893
F4	C36	1.323703
F5	C36	1.334398
F6	C36	1.333188
O7	C36	1.341146
O7	C32	1.397686
O8	C29	1.222194
N9	N10	1.334692
N9	C14	1.276515
N10	H47	1.014671
N10	C29	1.375384
N11	H48	1.012833
N11	C28	1.392542
N11	C29	1.355193
N12	C35	1.154012
C13	H38	1.092970
C13	C16	1.510153
C13	C14	1.507339
C13	H37	1.090953
C14	C15	1.480352
C15	C17	1.391710
C15	C19	1.398476
C16	C21	1.393287
C16	C20	1.393540
C17	H39	1.081704
C17	C18	1.391483
C18	C22	1.385943
C18	C24	1.496899
C19	H40	1.081458
C19	C23	1.381494
C20	C25	1.382658
C20	H41	1.082658
C21	C26	1.383011
C21	H42	1.082161
C22	H43	1.081062
C22	C23	1.388624
C23	H44	1.081421
C25	H45	1.081515
C25	C27	1.393548
C26	H46	1.081559
C26	C27	1.394096
C27	C35	1.424901
C28	C30	1.395372
C28	C31	1.398169
C30	H49	1.076877
C30	C33	1.387372
C31	C34	1.381696
C31	H50	1.083216
C32	C33	1.380646
C32	C34	1.383739
C33	H51	1.082143
C34	H52	1.081858

Solvation input


CPCM Dielectric	-0.05575788Eh
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	-1892.95625384	Eh
Nuclear Repulsion	3568.63769817	Eh
Electronic Energy	-5461.59395201	Eh
One Electron Energy	-9689.81336554	Eh
Two Electron Energy	4228.21941354	Eh
Potential Energy	-3778.69101449	Eh
Kinetic Energy	1885.73476065	Eh
Virial Ratio	2.00382954
Dispersion correction	-0.025275246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.65912	21.74757	0.08845
y	8.72241	-11.09773	-2.37532
z	7.75725	-5.97751	1.77974
μ [Debye]			7.54765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95625384	Eh
Final Single Point Energy	-1892.98152908
CPCM Dielectric	-0.05575788	Eh
Nuclear Repulsion	3568.63769817	Eh
Dispersion correction	-0.025275246	Eh

Report data

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