Metaflumizone_E_CONF109_water

Title:	Metaflumizone_E_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346569
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_CONF109_water
F	-4.719314	-5.351686	-0.509441
F	-3.713143	-6.636689	0.891818
F	-2.883417	-6.319458	-1.065360
F	7.336305	3.078321	-0.832930
F	7.681456	1.240756	0.208967
F	8.515155	3.076346	0.970311
O	6.395047	2.786536	1.165597
O	0.561706	2.528878	-1.856726
N	-0.873465	-0.360828	-0.607559
N	-0.732428	0.788662	-1.275978
N	1.357349	0.988152	-0.352712
N	-5.878331	5.232079	1.148261
C	-3.188232	-0.551545	-1.410784
C	-1.971574	-1.011859	-0.649146
C	-1.997626	-2.260272	0.140645
C	-3.772105	0.718186	-0.835779
C	-2.756648	-3.352042	-0.268495
C	-2.735230	-4.536867	0.458951
C	-1.229077	-2.374454	1.302135
C	-3.999351	0.839931	0.534681
C	-4.106557	1.779323	-1.672687
C	-1.966423	-4.644281	1.608367
C	-1.218649	-3.552045	2.026267
C	-3.513805	-5.709358	-0.049058
C	-4.541808	1.997495	1.060796
C	-4.651872	2.943741	-1.162030
C	-4.867876	3.053473	0.209752
C	2.619796	1.488536	-0.043961
C	0.434730	1.506565	-1.198460
C	3.096352	2.738609	-0.439988
C	3.436088	0.674098	0.744956
C	5.151560	2.329260	0.724268
C	4.362197	3.151722	-0.054488
C	4.697560	1.087050	1.129845
C	-5.424777	4.253879	0.737646
C	7.455587	2.543635	0.383218
H	-2.942310	-0.400592	-2.466156
H	-3.958757	-1.322127	-1.393189
H	-3.349852	-3.287025	-1.171535
H	-0.646236	-1.530764	1.646440
H	-3.751437	0.025917	1.204377
H	-3.932132	1.698196	-2.738400
H	-1.943054	-5.556727	2.187805
H	-0.628034	-3.623130	2.929344
H	-4.711749	2.085769	2.125218
H	-4.901443	3.764417	-1.820701
H	-1.427434	1.139895	-1.925093
H	1.110059	0.108020	0.081849
H	2.497633	3.405606	-1.036657
H	3.076165	-0.295925	1.065950
H	4.713529	4.130693	-0.352584
H	5.308106	0.447972	1.753937

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	1.339079
F2	C24	1.336011
F3	C24	1.342565
F4	C36	1.333842
F5	C36	1.333744
F6	C36	1.323308
O7	C36	1.340098
O7	C32	1.396471
O8	C29	1.222522
N9	N10	1.337162
N9	C14	1.277268
N10	H47	1.013779
N10	C29	1.372462
N11	H48	1.012239
N11	C29	1.354720
N11	C28	1.392653
N12	C35	1.153773
C13	H37	1.094109
C13	C14	1.507394
C13	H38	1.089869
C13	C16	1.511210
C14	C15	1.477492
C15	C17	1.391212
C15	C19	1.397413
C16	C20	1.394497
C16	C21	1.392223
C17	C18	1.390484
C17	H39	1.082404
C18	C24	1.496325
C18	C22	1.386996
C19	H40	1.081694
C19	C23	1.382460
C20	C25	1.382393
C20	H41	1.082854
C21	H42	1.082936
C21	C26	1.383477
C22	H43	1.081135
C22	C23	1.388087
C23	H44	1.081401
C25	H45	1.081511
C25	C27	1.394878
C26	C27	1.393013
C26	H46	1.081500
C27	C35	1.424705
C28	C30	1.395215
C28	C31	1.397151
C30	C33	1.386231
C30	H49	1.076737
C31	C34	1.382020
C31	H50	1.083294
C32	C33	1.380579
C32	C34	1.383363
C33	H51	1.081979
C34	H52	1.081979

Solvation input


CPCM Dielectric	-0.05637734Eh
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	-1892.95692464	Eh
Nuclear Repulsion	3553.11449297	Eh
Electronic Energy	-5446.07141761	Eh
One Electron Energy	-9659.01248517	Eh
Two Electron Energy	4212.94106756	Eh
Potential Energy	-3778.72478076	Eh
Kinetic Energy	1885.76785612	Eh
Virial Ratio	2.00381228
Dispersion correction	-0.024950521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.65767	24.72100	-0.93668
y	10.79781	-14.10547	-3.30766
z	0.25393	-0.21841	0.03553
μ [Debye]			8.73848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95692464	Eh
Final Single Point Energy	-1892.98187516
CPCM Dielectric	-0.05637734	Eh
Nuclear Repulsion	3553.11449297	Eh
Dispersion correction	-0.024950521	Eh

Report data

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