Metaflumizone_Z_CONF64_water

Title:	Metaflumizone_Z_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346468
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_CONF64_water
F	6.227797	-2.852564	-1.559166
F	6.459119	-0.864346	-0.769806
F	5.060184	-1.232342	-2.357215
F	-8.247177	0.206355	1.288212
F	-8.489583	-1.411844	-0.091108
F	-9.703427	0.355793	-0.291722
O	-7.626975	0.504398	-0.831904
O	-1.690238	-2.358480	-1.207233
N	0.289750	-0.267904	0.726294
N	-0.078986	-1.298822	-0.053192
N	-2.178657	-0.386616	-0.135821
N	6.152309	4.878822	-1.638618
C	1.851331	0.981243	2.024713
C	1.477242	-0.205643	1.180998
C	2.524416	-1.231200	0.944468
C	2.808468	1.870959	1.276009
C	3.479678	-1.058586	-0.049479
C	4.487243	-2.003269	-0.211049
C	2.571733	-2.360828	1.758762
C	4.182254	1.793997	1.488329
C	2.318326	2.743587	0.305848
C	4.536559	-3.126018	0.603519
C	3.570496	-3.304035	1.583044
C	5.555889	-1.746932	-1.226392
C	5.057052	2.564976	0.742295
C	3.176641	3.526322	-0.441783
C	4.551973	3.432297	-0.224980
C	-3.545389	-0.236743	-0.356082
C	-1.364378	-1.403803	-0.514963
C	-4.319406	-1.056317	-1.178605
C	-4.162131	0.834330	0.297918
C	-6.268064	0.237639	-0.646681
C	-5.679227	-0.816656	-1.316069
C	-5.515090	1.074456	0.157947
C	5.440440	4.230912	-1.001478
C	-8.491003	-0.081406	0.009370
H	0.946955	1.533504	2.281736
H	2.311342	0.632940	2.952007
H	3.432137	-0.185782	-0.688393
H	1.828942	-2.496981	2.534623
H	4.573937	1.120200	2.239745
H	1.251388	2.809685	0.132671
H	5.316767	-3.866205	0.489847
H	3.603693	-4.180293	2.215660
H	6.123672	2.497487	0.908642
H	2.789304	4.205258	-1.189509
H	0.568817	-2.036069	-0.312494
H	-1.750441	0.315275	0.454762
H	-3.886084	-1.880415	-1.719639
H	-3.573758	1.489072	0.929350
H	-6.266338	-1.453051	-1.965110
H	-5.969160	1.915458	0.665014

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	1.335897
F2	C24	1.342853
F3	C24	1.337642
F4	C36	1.333302
F5	C36	1.334228
F6	C36	1.323545
O7	C32	1.397178
O7	C36	1.340691
O8	C29	1.223450
N9	C14	1.273094
N9	N10	1.344008
N10	H47	1.015096
N10	C29	1.369849
N11	C28	1.392456
N11	C29	1.357007
N11	H48	1.012328
N12	C35	1.154336
C13	C16	1.506076
C13	H38	1.092153
C13	C14	1.503495
C13	H37	1.090389
C14	C15	1.484684
C15	C19	1.393332
C15	C17	1.389335
C16	C20	1.392225
C16	C21	1.393891
C17	H39	1.082709
C17	C18	1.390582
C18	C24	1.496207
C18	C22	1.387991
C19	C23	1.384935
C19	H40	1.082699
C20	C25	1.384286
C20	H41	1.082610
C21	C26	1.381423
C21	H42	1.082920
C22	H43	1.081445
C22	C23	1.387241
C23	H44	1.081265
C25	H45	1.081621
C25	C27	1.393905
C26	C27	1.395486
C26	H46	1.081702
C27	C35	1.424819
C28	C30	1.395474
C28	C31	1.398315
C30	H49	1.076858
C30	C33	1.387605
C31	H50	1.083317
C31	C34	1.381213
C32	C34	1.383712
C32	C33	1.380705
C33	H51	1.082105
C34	H52	1.081934

Solvation input


CPCM Dielectric	-0.05381058Eh
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	-1892.95581773	Eh
Nuclear Repulsion	3592.63920203	Eh
Electronic Energy	-5485.59501976	Eh
One Electron Energy	-9738.23454007	Eh
Two Electron Energy	4252.63952032	Eh
Potential Energy	-3778.71628013	Eh
Kinetic Energy	1885.76046240	Eh
Virial Ratio	2.00381563
Dispersion correction	-0.026218946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.01271	-18.33766	0.67505
y	6.55269	-7.22065	-0.66796
z	13.67037	-10.00820	3.66217
μ [Debye]			9.61638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95581773	Eh
Final Single Point Energy	-1892.98203667
CPCM Dielectric	-0.05381058	Eh
Nuclear Repulsion	3592.63920203	Eh
Dispersion correction	-0.026218946	Eh

Report data

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