Metaflumizone_E_CONF107_water

Title:	Metaflumizone_E_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346571
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_CONF107_water
F	-3.709134	-6.690095	-0.582196
F	-4.868001	-5.241653	0.501580
F	-3.228023	-6.240095	1.466270
F	8.459906	2.864362	-0.922869
F	6.665803	4.038606	-1.110626
F	6.769438	2.098239	-2.015876
O	6.735849	2.245540	0.207663
O	0.354126	2.695063	1.842960
N	-0.906979	-0.358567	0.813659
N	-0.856827	0.868333	1.341257
N	1.364211	0.923726	0.785775
N	-5.307937	5.134524	-2.189402
C	-3.321752	-0.471522	1.250884
C	-2.004560	-1.008544	0.752827
C	-1.921320	-2.336677	0.111737
C	-3.769451	0.751936	0.486964
C	-2.789264	-3.363167	0.468850
C	-2.692436	-4.610592	-0.136557
C	-0.954800	-2.586970	-0.866509
C	-4.270189	1.857842	1.168490
C	-3.694416	0.789513	-0.904571
C	-1.724497	-4.854258	-1.099783
C	-0.858520	-3.831442	-1.460812
C	-3.623084	-5.695387	0.304973
C	-4.680871	2.987739	0.483803
C	-4.097738	1.911954	-1.602492
C	-4.589743	3.016024	-0.906095
C	2.688994	1.335437	0.668952
C	0.320986	1.575827	1.352910
C	3.163603	2.605003	0.998880
C	3.587915	0.385906	0.174664
C	5.373978	1.956022	0.333203
C	4.507230	2.909034	0.829864
C	4.923960	0.690064	0.003420
C	-4.994625	4.181117	-1.619524
C	7.138104	2.801028	-0.943890
H	-4.098681	-1.230633	1.164996
H	-3.251889	-0.234522	2.316950
H	-3.534126	-3.199789	1.236625
H	-0.284175	-1.795539	-1.173115
H	-4.330179	1.839789	2.249518
H	-3.311234	-0.061153	-1.454292
H	-1.637055	-5.819762	-1.578734
H	-0.110383	-4.007232	-2.221667
H	-5.062219	3.844181	1.022980
H	-4.029448	1.936672	-2.681522
H	-1.658289	1.323794	1.763785
H	1.161132	-0.009684	0.450084
H	2.507313	3.368066	1.382040
H	3.235576	-0.606208	-0.080243
H	4.865585	3.892860	1.102369
H	5.606981	-0.061607	-0.369349

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	1.335634
F2	C24	1.339532
F3	C24	1.342159
F4	C36	1.323485
F5	C36	1.335091
F6	C36	1.333784
O7	C32	1.397953
O7	C36	1.340317
O8	C29	1.222267
N9	N10	1.336472
N9	C14	1.277049
N10	C29	1.374019
N10	H47	1.014059
N11	C28	1.392194
N11	H48	1.012514
N11	C29	1.354694
N12	C35	1.154084
C13	H38	1.094325
C13	H37	1.089608
C13	C14	1.507132
C13	C16	1.510251
C14	C15	1.477113
C15	C17	1.390877
C15	C19	1.397774
C16	C20	1.392208
C16	C21	1.394063
C17	C18	1.389951
C17	H39	1.082123
C18	C22	1.387113
C18	C24	1.495939
C19	H40	1.081715
C19	C23	1.382453
C20	C25	1.383518
C20	H41	1.082842
C21	H42	1.082892
C21	C26	1.381896
C22	H43	1.081313
C22	C23	1.387952
C23	H44	1.081440
C25	H45	1.081495
C25	C27	1.393169
C26	H46	1.081471
C26	C27	1.394994
C27	C35	1.424904
C28	C30	1.394957
C28	C31	1.397851
C30	C33	1.387925
C30	H49	1.076937
C31	C34	1.380888
C31	H50	1.083241
C32	C33	1.380636
C32	C34	1.383446
C33	H51	1.081938
C34	H52	1.081889

Solvation input


CPCM Dielectric	-0.05586643Eh
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	-1892.95625024	Eh
Nuclear Repulsion	3561.98414864	Eh
Electronic Energy	-5454.94039888	Eh
One Electron Energy	-9676.73279630	Eh
Two Electron Energy	4221.79239742	Eh
Potential Energy	-3778.72125959	Eh
Kinetic Energy	1885.76500935	Eh
Virial Ratio	2.00381343
Dispersion correction	-0.025088498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.18641	21.26405	-0.92235
y	7.68686	-11.18940	-3.50254
z	5.55044	-4.88384	0.66660
μ [Debye]			9.36088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95625024	Eh
Final Single Point Energy	-1892.98133874
CPCM Dielectric	-0.05586643	Eh
Nuclear Repulsion	3561.98414864	Eh
Dispersion correction	-0.025088498	Eh

Report data

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