Metaflumizone_Z_CONF72_water

Title:	Metaflumizone_Z_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346465
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_CONF72_water
F	4.846321	-1.140274	-2.194736
F	6.224643	-2.520585	-1.290213
F	6.320702	-0.426032	-0.808841
F	-9.617151	0.272215	-0.875404
F	-7.946233	-0.372889	-2.072041
F	-7.920288	1.565336	-1.159301
O	-7.793750	-0.236347	0.146465
O	-1.702674	-2.771077	0.022752
N	0.252889	-0.151994	1.185359
N	-0.094808	-1.362373	0.714279
N	-2.269975	-0.645292	0.678557
N	6.453749	4.142022	-2.295262
C	1.813420	1.465548	1.985088
C	1.472690	0.101741	1.448394
C	2.588210	-0.865381	1.289229
C	2.823453	2.148136	1.104072
C	3.436903	-0.777947	0.191941
C	4.524830	-1.633962	0.085507
C	2.820708	-1.833655	2.262500
C	4.177076	2.128519	1.426927
C	2.419603	2.725488	-0.097947
C	4.762498	-2.592652	1.061771
C	3.900400	-2.694646	2.142935
C	5.476043	-1.440390	-1.052664
C	5.120229	2.648413	0.558578
C	3.347702	3.257181	-0.973581
C	4.703343	3.209253	-0.647025
C	-3.651620	-0.620550	0.508932
C	-1.403269	-1.661250	0.441942
C	-4.418886	-1.675084	0.012414
C	-4.295136	0.565015	0.875238
C	-6.403730	-0.345273	0.237761
C	-5.792076	-1.529457	-0.122830
C	-5.662828	0.708245	0.743426
C	5.669991	3.728811	-1.555941
C	-8.297766	0.298873	-0.974935
H	0.899046	2.055463	2.054863
H	2.219891	1.354475	2.993867
H	3.244531	-0.035049	-0.571391
H	2.161986	-1.908277	3.118377
H	4.499421	1.683213	2.359280
H	1.368741	2.746066	-0.358338
H	5.609639	-3.261483	0.995991
H	4.078737	-3.444809	2.900833
H	6.171425	2.617959	0.810033
H	3.029229	3.700085	-1.907421
H	0.589505	-2.094166	0.550840
H	-1.855914	0.206393	1.036032
H	-3.970720	-2.610692	-0.275743
H	-3.714769	1.389005	1.272148
H	-6.378256	-2.356883	-0.500406
H	-6.139020	1.629716	1.050153

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	1.338263
F2	C24	1.335535
F3	C24	1.342319
F4	C36	1.323402
F5	C36	1.333597
F6	C36	1.334320
O7	C32	1.397267
O7	C36	1.340907
O8	C29	1.223552
N9	C14	1.273375
N9	N10	1.344555
N10	C29	1.369513
N10	H47	1.015144
N11	C29	1.356221
N11	C28	1.392238
N11	H48	1.012226
N12	C35	1.153956
C13	H37	1.090389
C13	C14	1.504695
C13	C16	1.504089
C13	H38	1.093248
C14	C15	1.484939
C15	C19	1.392432
C15	C17	1.389952
C16	C20	1.391731
C16	C21	1.393298
C17	H39	1.082396
C17	C18	1.388407
C18	C24	1.495898
C18	C22	1.388763
C19	H40	1.082593
C19	C23	1.386123
C20	C25	1.383422
C20	H41	1.082352
C21	C26	1.382317
C21	H42	1.082838
C22	H43	1.081346
C22	C23	1.386554
C23	H44	1.081184
C25	H45	1.081282
C25	C27	1.393490
C26	C27	1.395241
C26	H46	1.081502
C27	C35	1.424948
C28	C30	1.395446
C28	C31	1.397804
C30	H49	1.076685
C30	C33	1.387497
C31	C34	1.381474
C31	H50	1.083200
C32	C33	1.380738
C32	C34	1.383667
C33	H51	1.082037
C34	H52	1.081642

Solvation input


CPCM Dielectric	-0.05403472Eh
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	-1892.95526481	Eh
Nuclear Repulsion	3613.09242661	Eh
Electronic Energy	-5506.04769142	Eh
One Electron Energy	-9779.27927667	Eh
Two Electron Energy	4273.23158525	Eh
Potential Energy	-3778.73354018	Eh
Kinetic Energy	1885.77827536	Eh
Virial Ratio	2.00380585
Dispersion correction	-0.026937090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.52320	-17.90373	0.61947
y	4.05087	-3.89140	0.15946
z	22.46399	-18.60298	3.86101
μ [Debye]			9.94767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95526481	Eh
Final Single Point Energy	-1892.9822019
CPCM Dielectric	-0.05403472	Eh
Nuclear Repulsion	3613.09242661	Eh
Dispersion correction	-0.026937090	Eh

Report data

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