Metaflumizone_Z_CONF53_water

Title:	Metaflumizone_Z_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346471
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_Z_CONF53_water
F	5.067081	-3.921679	0.963621
F	6.350355	-2.218727	1.235005
F	6.575129	-3.463136	-0.501849
F	-8.182332	-0.030563	1.802130
F	-8.360492	-1.453441	0.211108
F	-9.730075	0.206836	0.324133
O	-7.704014	0.619435	-0.275252
O	-1.798709	-1.736035	-2.053972
N	0.344754	-0.203897	0.198146
N	-0.080385	-0.940970	-0.841402
N	-2.209175	-0.255629	-0.346781
N	6.040288	5.820031	-0.427865
C	1.967312	0.713145	1.674304
C	1.585176	-0.107747	0.474053
C	2.694850	-0.698077	-0.312742
C	2.859989	1.852975	1.262443
C	3.606131	-1.545545	0.305459
C	4.687903	-2.047132	-0.407579
C	2.885025	-0.347523	-1.649001
C	2.312742	2.969766	0.633573
C	4.237345	1.785492	1.449521
C	4.872064	-1.701558	-1.739093
C	3.965985	-0.849848	-2.353850
C	5.670375	-2.917066	0.313335
C	3.120818	4.003196	0.197650
C	5.060899	2.809552	1.017064
C	4.500427	3.919498	0.387517
C	-3.591625	-0.097817	-0.385812
C	-1.416617	-1.021724	-1.137096
C	-4.440820	-0.702706	-1.313540
C	-4.144424	0.747369	0.581279
C	-6.331312	0.358462	-0.285490
C	-5.807640	-0.472929	-1.255590
C	-5.505803	0.978066	0.636037
C	5.348911	4.971424	-0.063137
C	-8.470074	-0.157542	0.505361
H	1.061142	1.086730	2.151493
H	2.486275	0.082222	2.400501
H	3.465543	-1.805434	1.347915
H	2.200558	0.336256	-2.135199
H	1.242083	3.030960	0.482571
H	4.672583	0.921613	1.935797
H	5.713206	-2.076839	-2.305321
H	4.112254	-0.569362	-3.387792
H	2.689739	4.868668	-0.287082
H	6.130889	2.750899	1.163566
H	0.546891	-1.512424	-1.397962
H	-1.726863	0.265299	0.374655
H	-4.060921	-1.351532	-2.084453
H	-3.498970	1.232854	1.303769
H	-6.454970	-0.939081	-1.986901
H	-5.907820	1.647310	1.385027

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	1.340180
F2	C24	1.341464
F3	C24	1.334652
F4	C36	1.334365
F5	C36	1.333397
F6	C36	1.324091
O7	C32	1.397327
O7	C36	1.341603
O8	C29	1.223477
N9	N10	1.343384
N9	C14	1.274369
N10	C29	1.370938
N10	H47	1.014788
N11	C28	1.391976
N11	C29	1.356336
N11	H48	1.012156
N12	C35	1.153760
C13	H37	1.090146
C13	C14	1.503494
C13	C16	1.505229
C13	H38	1.093046
C14	C15	1.482873
C15	C19	1.394504
C15	C17	1.389535
C16	C21	1.391640
C16	C20	1.393621
C17	H39	1.083523
C17	C18	1.389332
C18	C22	1.387900
C18	C24	1.497249
C19	H40	1.082791
C19	C23	1.384781
C20	C25	1.382387
C20	H41	1.082985
C21	C26	1.383459
C21	H42	1.082674
C22	H43	1.081189
C22	C23	1.387197
C23	H44	1.081251
C25	C27	1.395126
C25	H45	1.081590
C26	H46	1.081564
C26	C27	1.393714
C27	C35	1.424627
C28	C31	1.398281
C28	C30	1.395601
C30	H49	1.076850
C30	C33	1.387210
C31	C34	1.381873
C31	H50	1.083650
C32	C34	1.383686
C32	C33	1.380774
C33	H51	1.082197
C34	H52	1.081892

Solvation input


CPCM Dielectric	-0.05370122Eh
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	-1892.95620158	Eh
Nuclear Repulsion	3555.62153134	Eh
Electronic Energy	-5448.57773292	Eh
One Electron Energy	-9663.85339671	Eh
Two Electron Energy	4215.27566379	Eh
Potential Energy	-3778.71279662	Eh
Kinetic Energy	1885.75659504	Eh
Virial Ratio	2.00381789
Dispersion correction	-0.025727847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.49811	-18.49121	1.00690
y	17.66231	-17.90845	-0.24614
z	-4.77146	6.01762	1.24617
μ [Debye]			4.12004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95620158	Eh
Final Single Point Energy	-1892.98192943
CPCM Dielectric	-0.05370122	Eh
Nuclear Repulsion	3555.62153134	Eh
Dispersion correction	-0.025727847	Eh

Report data

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