Metaflumizone_Z_CONF48_water

Title:	Metaflumizone_Z_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346474
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_CONF48_water
F	7.071103	-4.048544	1.201633
F	5.251007	-4.217446	2.332242
F	6.295396	-2.342573	2.256234
F	-6.079458	2.438468	1.914172
F	-6.921100	0.471730	1.844391
F	-8.067278	2.151631	1.131015
O	-6.414216	1.484195	-0.073443
O	-1.330732	-2.728472	-0.708979
N	1.324166	-0.518714	-0.716985
N	0.667670	-1.685795	-0.787011
N	-1.236895	-0.430840	-0.715948
N	-1.866180	5.524624	-0.194505
C	3.204870	0.927324	-0.561333
C	2.591732	-0.444486	-0.671806
C	3.505930	-1.608901	-0.730073
C	2.167846	2.006973	-0.478340
C	4.295550	-1.928411	0.369079
C	5.147174	-3.023718	0.313908
C	3.580628	-2.387053	-1.882967
C	1.694979	2.623401	-1.633506
C	1.609371	2.353062	0.749795
C	5.219502	-3.800059	-0.836466
C	4.437398	-3.474797	-1.933261
C	5.944847	-3.403707	1.522177
C	0.674469	3.555777	-1.574323
C	0.588306	3.281539	0.828370
C	0.114796	3.879746	-0.339282
C	-2.562800	-0.039320	-0.573000
C	-0.704110	-1.678527	-0.730542
C	-2.785769	1.338930	-0.497769
C	-3.654705	-0.904291	-0.502893
C	-5.123125	0.972830	-0.229590
C	-4.056500	1.848986	-0.324372
C	-4.932314	-0.391295	-0.328050
C	-0.973068	4.796937	-0.266424
C	-6.852220	1.630019	1.185690
H	3.854056	0.946868	0.319355
H	3.860027	1.083931	-1.422786
H	4.230403	-1.318564	1.261618
H	2.977230	-2.135223	-2.746063
H	2.122471	2.364303	-2.593793
H	1.968653	1.880884	1.655498
H	5.877943	-4.656235	-0.892322
H	4.497511	-4.072804	-2.832013
H	0.305384	4.022655	-2.477395
H	0.150950	3.535614	1.784454
H	1.136954	-2.584895	-0.753045
H	-0.556711	0.320362	-0.725325
H	-1.947392	2.021211	-0.566605
H	-3.533148	-1.972065	-0.576676
H	-4.206581	2.919616	-0.271508
H	-5.773897	-1.069789	-0.279839

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	1.336793
F2	C24	1.341563
F3	C24	1.337060
F4	C36	1.334705
F5	C36	1.334266
F6	C36	1.323418
O7	C36	1.341092
O7	C32	1.397423
O8	C29	1.222908
N9	C14	1.270541
N9	N10	1.340884
N10	C29	1.372961
N10	H47	1.014772
N11	C28	1.389873
N11	C29	1.356759
N11	H48	1.013431
N12	C35	1.154275
C13	C16	1.499316
C13	H37	1.094274
C13	C14	1.506654
C13	H38	1.093553
C14	C15	1.481558
C15	C17	1.390583
C15	C19	1.392934
C16	C21	1.392834
C16	C20	1.392119
C17	H39	1.082951
C17	C18	1.388526
C18	C24	1.496859
C18	C22	1.389711
C19	H40	1.082794
C19	C23	1.385558
C20	C25	1.383571
C20	H41	1.082604
C21	H42	1.082744
C21	C26	1.382323
C22	H43	1.081528
C22	C23	1.385800
C23	H44	1.081194
C25	H45	1.081544
C25	C27	1.394100
C26	H46	1.081633
C26	C27	1.394803
C27	C35	1.424779
C28	C30	1.398195
C28	C31	1.394757
C30	H49	1.083107
C30	C33	1.380210
C31	C34	1.387811
C31	H50	1.077201
C32	C34	1.380920
C32	C33	1.383590
C33	H51	1.082390
C34	H52	1.082100

Solvation input


CPCM Dielectric	-0.05406990Eh
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	-1892.95520350	Eh
Nuclear Repulsion	3669.60964206	Eh
Electronic Energy	-5562.56484556	Eh
One Electron Energy	-9892.44833911	Eh
Two Electron Energy	4329.88349355	Eh
Potential Energy	-3778.73590726	Eh
Kinetic Energy	1885.78070376	Eh
Virial Ratio	2.00380452
Dispersion correction	-0.028016577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.43622	-11.57678	4.85943
y	6.52850	-7.27068	-0.74218
z	-21.02003	19.40765	-1.61238
μ [Debye]			13.14989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.9552035	Eh
Final Single Point Energy	-1892.98322008
CPCM Dielectric	-0.0540699	Eh
Nuclear Repulsion	3669.60964206	Eh
Dispersion correction	-0.028016577	Eh

Report data

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