Metaflumizone_Z_CONF40_water

Title:	Metaflumizone_Z_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346479
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_CONF40_water
F	6.716725	-3.138246	-0.329596
F	6.129314	-1.791308	-1.898465
F	5.093025	-3.657649	-1.640368
F	-9.784091	0.098473	-0.304409
F	-8.340630	-1.482016	-0.554921
F	-8.236893	0.263709	-1.790600
O	-7.776594	0.459615	0.382199
O	-1.824052	-1.979612	1.807831
N	0.300539	-0.081249	-0.166472
N	-0.120309	-1.002765	0.715464
N	-2.258466	-0.263746	0.347384
N	6.342856	5.368443	1.596095
C	1.914769	1.102458	-1.449729
C	1.538277	0.054444	-0.438410
C	2.656405	-0.692368	0.186414
C	2.886546	2.077276	-0.840694
C	3.574365	-1.352983	-0.621155
C	4.683379	-1.970546	-0.057427
C	2.861294	-0.658996	1.565500
C	2.432550	3.022272	0.076966
C	4.247107	2.006448	-1.125753
C	4.882014	-1.940890	1.315517
C	3.964108	-1.284682	2.122163
C	5.658637	-2.641329	-0.973460
C	3.315671	3.880884	0.703646
C	5.145307	2.856870	-0.505659
C	4.677744	3.793498	0.414446
C	-3.644418	-0.147023	0.407345
C	-1.452904	-1.132794	1.007246
C	-4.215462	0.847851	-0.391896
C	-4.481409	-0.936748	1.196752
C	-6.396050	0.243558	0.358420
C	-5.582373	1.047176	-0.421067
C	-5.853848	-0.737923	1.164348
C	5.597710	4.663908	1.066923
C	-8.510672	-0.160078	-0.555671
H	2.365603	0.627199	-2.324692
H	1.010773	1.613211	-1.782527
H	3.421483	-1.371888	-1.693572
H	2.174105	-0.120699	2.206150
H	1.376303	3.083972	0.307650
H	4.611195	1.272745	-1.833953
H	5.743046	-2.411163	1.769224
H	4.120554	-1.249682	3.191350
H	2.957196	4.611885	1.415528
H	6.201747	2.792953	-0.728199
H	0.512489	-1.654359	1.167757
H	-1.788584	0.375115	-0.281231
H	-3.579075	1.477913	-1.001405
H	-4.089354	-1.707766	1.837639
H	-5.997157	1.833239	-1.037544
H	-6.492938	-1.350419	1.786781

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	1.334555
F2	C24	1.341532
F3	C24	1.340742
F4	C36	1.323472
F5	C36	1.332830
F6	C36	1.334016
O7	C32	1.397551
O7	C36	1.342568
O8	C29	1.223024
N9	C14	1.274503
N9	N10	1.343174
N10	C29	1.370348
N10	H47	1.014681
N11	C29	1.356316
N11	C28	1.392150
N11	H48	1.011973
N12	C35	1.153965
C13	C14	1.504276
C13	H38	1.090336
C13	H37	1.093015
C13	C16	1.505173
C14	C15	1.482681
C15	C19	1.394622
C15	C17	1.389687
C16	C20	1.393280
C16	C21	1.391906
C17	C18	1.388915
C17	H39	1.083424
C18	C22	1.387556
C18	C24	1.496728
C19	H40	1.082786
C19	C23	1.384758
C20	C25	1.381971
C20	H41	1.082903
C21	H42	1.082787
C21	C26	1.383654
C22	H43	1.080918
C22	C23	1.387025
C23	H44	1.081139
C25	C27	1.395176
C25	H45	1.081500
C26	H46	1.081515
C26	C27	1.393729
C27	C35	1.424667
C28	C31	1.395487
C28	C30	1.398089
C30	H49	1.083267
C30	C33	1.381675
C31	H50	1.076528
C31	C34	1.387145
C32	C33	1.384006
C32	C34	1.380872
C33	H51	1.081658
C34	H52	1.082132

Solvation input


CPCM Dielectric	-0.05358448Eh
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	-1892.95581032	Eh
Nuclear Repulsion	3560.60783769	Eh
Electronic Energy	-5453.56364801	Eh
One Electron Energy	-9673.84356002	Eh
Two Electron Energy	4220.27991202	Eh
Potential Energy	-3778.72330460	Eh
Kinetic Energy	1885.76749429	Eh
Virial Ratio	2.00381188
Dispersion correction	-0.025915526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.49871	-18.62908	0.86964
y	16.35315	-16.29101	0.06214
z	8.90588	-10.21037	-1.30449
μ [Debye]			3.98813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95581032	Eh
Final Single Point Energy	-1892.98172584
CPCM Dielectric	-0.05358448	Eh
Nuclear Repulsion	3560.60783769	Eh
Dispersion correction	-0.025915526	Eh

Report data

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