Metaflumizone_Z_CONF76_water

Title:	Metaflumizone_Z_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346462
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_CONF76_water
F	5.075200	-0.952092	-2.176057
F	6.279803	-2.509285	-1.312889
F	6.496433	-0.480214	-0.635451
F	-8.125224	1.496005	-0.970026
F	-9.758923	0.148607	-0.584689
F	-8.140156	-0.443320	-1.879581
O	-7.863328	-0.298064	0.325572
O	-1.759252	-2.752873	-0.119062
N	0.220787	-0.123378	0.973609
N	-0.134481	-1.332488	0.506002
N	-2.313448	-0.623479	0.536420
N	6.788839	4.212088	-1.995679
C	1.771474	1.483361	1.802280
C	1.439637	0.123657	1.247928
C	2.551099	-0.853440	1.122964
C	2.861287	2.154978	1.013872
C	3.468494	-0.748336	0.082742
C	4.555671	-1.610038	0.026316
C	2.716357	-1.845277	2.086264
C	2.564640	2.786534	-0.191961
C	4.185832	2.085252	1.435700
C	4.723006	-2.594634	0.992020
C	3.793573	-2.714874	2.013344
C	5.596258	-1.396772	-1.027804
C	3.569473	3.330897	-0.969958
C	5.204583	2.616626	0.665855
C	4.893891	3.240203	-0.541343
C	-3.702404	-0.615638	0.439015
C	-1.450541	-1.638499	0.280235
C	-4.481792	-1.682471	-0.010697
C	-4.340715	0.563758	0.834156
C	-6.469017	-0.381574	0.327670
C	-5.862410	-1.557769	-0.065320
C	-5.715819	0.686704	0.781322
C	5.938497	3.783398	-1.343830
C	-8.449451	0.218151	-0.763652
H	0.866050	2.090993	1.803798
H	2.093977	1.362641	2.840288
H	3.329528	0.012609	-0.674081
H	2.008208	-1.931303	2.900894
H	1.537721	2.844230	-0.530816
H	4.425459	1.595672	2.371019
H	5.568756	-3.268268	0.963366
H	3.917942	-3.483532	2.763539
H	3.334227	3.819659	-1.905789
H	6.232254	2.550631	0.995942
H	0.543982	-2.071011	0.349324
H	-1.892247	0.232751	0.874020
H	-4.037370	-2.612125	-0.322859
H	-3.750272	1.398093	1.193049
H	-6.457845	-2.395207	-0.404857
H	-6.187459	1.603127	1.110093

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	1.337059
F2	C24	1.336485
F3	C24	1.343255
F4	C36	1.334400
F5	C36	1.323473
F6	C36	1.333606
O7	C32	1.396811
O7	C36	1.340309
O8	C29	1.223344
N9	C14	1.273528
N9	N10	1.344180
N10	C29	1.369901
N10	H47	1.015025
N11	C29	1.356652
N11	C28	1.392389
N11	H48	1.012183
N12	C35	1.154021
C13	H37	1.090418
C13	C14	1.505396
C13	C16	1.503446
C13	H38	1.093637
C14	C15	1.485154
C15	C19	1.392479
C15	C17	1.390943
C16	C21	1.391841
C16	C20	1.393160
C17	H39	1.082188
C17	C18	1.388405
C18	C24	1.496487
C18	C22	1.389250
C19	H40	1.082819
C19	C23	1.386330
C20	C25	1.382498
C20	H41	1.082919
C21	C26	1.383067
C21	H42	1.082558
C22	H43	1.081618
C22	C23	1.386148
C23	H44	1.081247
C25	C27	1.394998
C25	H45	1.081669
C26	H46	1.081397
C26	C27	1.393809
C27	C35	1.424868
C28	C30	1.395643
C28	C31	1.398053
C30	H49	1.076667
C30	C33	1.387314
C31	C34	1.381600
C31	H50	1.083301
C32	C33	1.380524
C32	C34	1.383591
C33	H51	1.082188
C34	H52	1.081834

Solvation input


CPCM Dielectric	-0.05384527Eh
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	-1892.95492666	Eh
Nuclear Repulsion	3602.68744084	Eh
Electronic Energy	-5495.64236750	Eh
One Electron Energy	-9758.42879967	Eh
Two Electron Energy	4262.78643217	Eh
Potential Energy	-3778.72554736	Eh
Kinetic Energy	1885.77062071	Eh
Virial Ratio	2.00380975
Dispersion correction	-0.026863170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.29667	-17.87329	0.42337
y	4.22086	-4.09354	0.12731
z	20.49675	-16.94590	3.55084
μ [Debye]			9.09521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95492666	Eh
Final Single Point Energy	-1892.98178983
CPCM Dielectric	-0.05384527	Eh
Nuclear Repulsion	3602.68744084	Eh
Dispersion correction	-0.026863170	Eh

Report data

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