Metaflumizone_E_CONF113_water

Title:	Metaflumizone_E_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346567
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_E_CONF113_water
F	-1.734588	-3.618352	1.816452
F	-0.068791	-3.568069	0.463798
F	-1.582246	-5.080957	0.247592
F	7.180392	-0.455034	1.807850
F	7.658307	1.613722	1.515528
F	8.950538	0.092427	0.706854
O	7.049013	0.397073	-0.248052
O	1.310803	3.643512	-0.620954
N	-0.968612	1.060560	-0.885846
N	-0.481829	2.302238	-0.820743
N	1.575727	1.368411	-0.442627
N	-8.928451	0.932779	2.317716
C	-3.266307	1.808732	-1.465968
C	-2.189370	0.805659	-1.153441
C	-2.545279	-0.629987	-1.160978
C	-4.503524	1.612892	-0.630284
C	-1.843212	-1.526077	-0.359573
C	-2.153867	-2.878014	-0.375323
C	-3.572476	-1.115128	-1.969979
C	-5.763684	1.675538	-1.217695
C	-4.405914	1.385962	0.741230
C	-3.174691	-3.357034	-1.186680
C	-3.877823	-2.466337	-1.983230
C	-1.388627	-3.790443	0.531283
C	-6.909271	1.511983	-0.460426
C	-5.540756	1.215188	1.511634
C	-6.796805	1.276136	0.908372
C	2.956726	1.210781	-0.363730
C	0.861902	2.506386	-0.624256
C	3.881003	2.255655	-0.366777
C	3.425829	-0.104330	-0.293453
C	5.678868	0.673668	-0.241302
C	5.239510	1.980907	-0.311049
C	4.778912	-0.376837	-0.229026
C	-7.972621	1.087133	1.689880
C	7.685927	0.414455	0.930576
H	-2.918876	2.833409	-1.323448
H	-3.522513	1.737196	-2.526358
H	-1.057051	-1.152062	0.283947
H	-4.130992	-0.446647	-2.611768
H	-5.850543	1.847248	-2.282985
H	-3.434606	1.336384	1.218406
H	-3.432432	-4.406779	-1.207998
H	-4.670160	-2.830184	-2.622775
H	-7.883898	1.560050	-0.926751
H	-5.457299	1.033193	2.574404
H	-1.047023	3.129182	-0.977849
H	1.036848	0.511434	-0.471402
H	3.565797	3.284060	-0.416766
H	2.720577	-0.926774	-0.293625
H	5.945137	2.800463	-0.339273
H	5.123905	-1.401548	-0.189645

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	1.342000
F2	C24	1.340139
F3	C24	1.335438
F4	C36	1.334611
F5	C36	1.334606
F6	C36	1.324007
O7	C32	1.397801
O7	C36	1.339823
O8	C29	1.222530
N9	N10	1.335275
N9	C14	1.275473
N10	C29	1.373279
N10	H47	1.013885
N11	C29	1.355552
N11	C28	1.392203
N11	H48	1.012733
N12	C35	1.153956
C13	C16	1.505798
C13	H38	1.093246
C13	H37	1.091322
C13	C14	1.504534
C14	C15	1.479124
C15	C17	1.392166
C15	C19	1.394625
C16	C21	1.393584
C16	C20	1.391754
C17	C18	1.387259
C17	H39	1.082615
C18	C22	1.389188
C18	C24	1.496681
C19	C23	1.385344
C19	H40	1.081989
C20	H41	1.082530
C20	C25	1.382959
C21	C26	1.382227
C21	H42	1.083326
C22	H43	1.081133
C22	C23	1.386444
C23	H44	1.081296
C25	C27	1.393514
C25	H45	1.081512
C26	C27	1.394740
C26	H46	1.081465
C27	C35	1.424437
C28	C30	1.395012
C28	C31	1.398039
C30	H49	1.076787
C30	C33	1.387131
C31	C34	1.381754
C31	H50	1.083418
C32	C33	1.380860
C32	C34	1.383341
C33	H51	1.081840
C34	H52	1.081944

Solvation input


CPCM Dielectric	-0.05752368Eh
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	-1892.95659391	Eh
Nuclear Repulsion	3599.26533907	Eh
Electronic Energy	-5492.22193298	Eh
One Electron Energy	-9751.50726707	Eh
Two Electron Energy	4259.28533408	Eh
Potential Energy	-3778.72149732	Eh
Kinetic Energy	1885.76490341	Eh
Virial Ratio	2.00381367
Dispersion correction	-0.025301329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.21674	40.42252	-1.79422
y	18.54590	-18.64048	-0.09457
z	-17.52420	14.57183	-2.95237
μ [Debye]			8.78472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95659391	Eh
Final Single Point Energy	-1892.98189524
CPCM Dielectric	-0.05752368	Eh
Nuclear Repulsion	3599.26533907	Eh
Dispersion correction	-0.025301329	Eh

Report data

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