Metaflumizone_E_CONF123_water

Title:	Metaflumizone_E_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346560
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_CONF123_water
F	-3.646203	-5.512094	-1.202374
F	-5.181390	-4.345710	-0.254531
F	-4.081388	-5.800005	0.883696
F	6.856383	3.657044	1.446772
F	8.722621	2.584295	1.538912
F	6.972274	1.806443	2.519798
O	7.164676	1.771033	0.299705
O	1.270721	2.559735	-2.574329
N	-0.547482	-0.087996	-1.291871
N	-0.244629	0.994512	-2.015612
N	1.879092	0.847962	-1.168767
N	-6.769908	3.274918	2.616963
C	-2.934336	-0.073376	-1.991249
C	-1.718892	-0.592148	-1.261531
C	-1.886943	-1.739884	-0.342167
C	-3.816672	0.673060	-1.022928
C	-2.801815	-2.752085	-0.609749
C	-2.955597	-3.816528	0.272236
C	-1.127229	-1.817699	0.828509
C	-4.876669	0.031567	-0.386222
C	-3.549447	2.006694	-0.717152
C	-2.196898	-3.887788	1.430121
C	-1.280099	-2.880046	1.699457
C	-3.961123	-4.870919	-0.067228
C	-5.648503	0.697951	0.548556
C	-4.313032	2.686783	0.212809
C	-5.362149	2.027640	0.852785
C	3.200021	1.149214	-0.848460
C	1.015178	1.539493	-1.951146
C	3.844746	0.252901	0.009468
C	3.905126	2.259416	-1.314964
C	5.827015	1.573576	-0.053531
C	5.151721	0.457542	0.407825
C	5.216401	2.466545	-0.911281
C	-6.144497	2.719009	1.822248
C	7.410904	2.444017	1.432040
H	-2.663778	0.571118	-2.828011
H	-3.484096	-0.906140	-2.429434
H	-3.393286	-2.719697	-1.515988
H	-0.424547	-1.029983	1.065255
H	-5.105460	-1.000062	-0.621636
H	-2.738041	2.524082	-1.213521
H	-2.310094	-4.705155	2.128466
H	-0.691837	-2.921163	2.605962
H	-6.467994	0.191981	1.040589
H	-4.099650	3.721485	0.444381
H	-0.940496	1.529403	-2.523955
H	1.493882	0.024633	-0.722117
H	3.313882	-0.619065	0.371617
H	3.455022	2.970875	-1.986638
H	5.634844	-0.257154	1.060600
H	5.757956	3.325720	-1.284921

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	1.341207
F2	C24	1.341633
F3	C24	1.334886
F4	C36	1.333846
F5	C36	1.323518
F6	C36	1.334959
O7	C32	1.397534
O7	C36	1.340044
O8	C29	1.222519
N9	N10	1.336916
N9	C14	1.275653
N10	H47	1.014274
N10	C29	1.374145
N11	C28	1.392194
N11	H48	1.012795
N11	C29	1.355241
N12	C35	1.154013
C13	H37	1.090296
C13	C16	1.507756
C13	C14	1.509608
C13	H38	1.089834
C14	C15	1.480125
C15	C17	1.390375
C15	C19	1.397749
C16	C21	1.394090
C16	C20	1.393019
C17	H39	1.082662
C17	C18	1.390894
C18	C22	1.386146
C18	C24	1.496014
C19	C23	1.382209
C19	H40	1.081807
C20	C25	1.383331
C20	H41	1.082600
C21	H42	1.082798
C21	C26	1.382176
C22	C23	1.388743
C22	H43	1.081012
C23	H44	1.081432
C25	C27	1.393781
C25	H45	1.081512
C26	H46	1.081557
C26	C27	1.394520
C27	C35	1.424752
C28	C30	1.398245
C28	C31	1.395474
C30	H49	1.083187
C30	C33	1.381575
C31	C34	1.387553
C31	H50	1.076993
C32	C34	1.380572
C32	C33	1.383620
C33	H51	1.081810
C34	H52	1.082160

Solvation input


CPCM Dielectric	-0.05741547Eh
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	-1892.95659952	Eh
Nuclear Repulsion	3572.36687738	Eh
Electronic Energy	-5465.32347690	Eh
One Electron Energy	-9697.20017903	Eh
Two Electron Energy	4231.87670213	Eh
Potential Energy	-3778.70410104	Eh
Kinetic Energy	1885.74750152	Eh
Virial Ratio	2.00382294
Dispersion correction	-0.025508437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.67496	20.15738	-0.51757
y	7.75274	-10.03676	-2.28403
z	-10.65031	9.45529	-1.19502
μ [Debye]			6.68291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95659952	Eh
Final Single Point Energy	-1892.98210796
CPCM Dielectric	-0.05741547	Eh
Nuclear Repulsion	3572.36687738	Eh
Dispersion correction	-0.025508437	Eh

Report data

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