Metaflumizone_Z_CONF18_water

Title:	Metaflumizone_Z_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346481
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_CONF18_water
F	5.570513	-3.948499	2.334258
F	6.685819	-2.148951	1.974000
F	7.277094	-3.987393	1.028637
F	-6.409694	2.204490	1.790758
F	-8.287975	1.916923	0.774943
F	-6.751196	3.115202	-0.122208
O	-6.561477	0.899476	-0.004323
O	-1.215350	-2.949851	-0.252840
N	1.329374	-0.625675	-0.507303
N	0.724367	-1.820428	-0.466111
N	-1.224125	-0.651938	-0.237045
N	-2.203298	5.121155	0.120329
C	3.145522	0.905477	-0.607851
C	2.590052	-0.495836	-0.601532
C	3.544794	-1.624049	-0.711281
C	2.065297	1.933304	-0.453230
C	4.441799	-1.874583	0.320323
C	5.320379	-2.946489	0.228785
C	3.542186	-2.445739	-1.836840
C	1.641080	2.320915	0.815035
C	1.408505	2.441520	-1.570843
C	5.318380	-3.763483	-0.894500
C	4.430915	-3.504666	-1.927190
C	6.218439	-3.255288	1.385051
C	0.564007	3.173251	0.973803
C	0.330011	3.296021	-1.431687
C	-0.100163	3.653792	-0.154279
C	-2.575137	-0.329174	-0.154370
C	-0.638615	-1.872519	-0.310488
C	-3.614144	-1.237167	0.044844
C	-2.887147	1.025633	-0.275957
C	-5.209329	0.562250	-0.022540
C	-4.922621	-0.782585	0.115061
C	-4.190165	1.480705	-0.218185
C	-1.254613	4.474733	-0.001363
C	-6.979001	2.016248	0.603404
H	3.881296	0.992014	0.197454
H	3.697743	1.055038	-1.539999
H	4.437017	-1.233514	1.193390
H	2.851706	-2.251383	-2.647830
H	2.147857	1.935695	1.690878
H	1.731717	2.150941	-2.562443
H	5.998199	-4.600161	-0.978652
H	4.431101	-4.135419	-2.805288
H	0.229721	3.456322	1.962725
H	-0.186975	3.673280	-2.303646
H	1.232829	-2.698472	-0.479130
H	-0.589042	0.133295	-0.320747
H	-3.427881	-2.292419	0.156442
H	-2.091636	1.743739	-0.430656
H	-5.724287	-1.491989	0.274417
H	-4.367701	2.539989	-0.340927

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	1.342141
F2	C24	1.337642
F3	C24	1.335574
F4	C36	1.330171
F5	C36	1.323897
F6	C36	1.336453
O7	C32	1.393685
O7	C36	1.338222
O8	C29	1.223352
N9	N10	1.339838
N9	C14	1.270845
N10	H47	1.014724
N10	C29	1.372826
N11	C28	1.391490
N11	H48	1.013374
N11	C29	1.355741
N12	C35	1.154415
C13	H38	1.093717
C13	C14	1.507403
C13	H37	1.094243
C13	C16	1.499074
C14	C15	1.482040
C15	C17	1.389817
C15	C19	1.393580
C16	C20	1.392372
C16	C21	1.392379
C17	H39	1.083161
C17	C18	1.388980
C18	C24	1.496269
C18	C22	1.388975
C19	H40	1.082701
C19	C23	1.385398
C20	H41	1.082737
C20	C25	1.382668
C21	H42	1.082669
C21	C26	1.382999
C22	H43	1.081326
C22	C23	1.386012
C23	H44	1.081159
C25	H45	1.081593
C25	C27	1.394493
C26	H46	1.081624
C26	C27	1.394568
C27	C35	1.424810
C28	C30	1.394157
C28	C31	1.395577
C30	C33	1.386971
C30	H49	1.077360
C31	H50	1.082795
C31	C34	1.381407
C32	C33	1.381925
C32	C34	1.385833
C33	H51	1.082274
C34	H52	1.081049

Solvation input


CPCM Dielectric	-0.05384179Eh
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	-1892.95316203	Eh
Nuclear Repulsion	3671.75928810	Eh
Electronic Energy	-5564.71245013	Eh
One Electron Energy	-9896.81790015	Eh
Two Electron Energy	4332.10545002	Eh
Potential Energy	-3778.73230226	Eh
Kinetic Energy	1885.77914023	Eh
Virial Ratio	2.00380427
Dispersion correction	-0.028102466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.38428	-10.64576	4.73852
y	2.06809	-2.68794	-0.61985
z	-16.33439	14.63978	-1.69461
μ [Debye]			12.88807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95316203	Eh
Final Single Point Energy	-1892.9812645
CPCM Dielectric	-0.05384179	Eh
Nuclear Repulsion	3671.7592881	Eh
Dispersion correction	-0.028102466	Eh

Report data

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