Metaflumizone_E_CONF59_water

Title:	Metaflumizone_E_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346559
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_CONF59_water
F	-0.120896	-3.663796	1.123353
F	-1.180425	-5.414393	0.462038
F	-1.852157	-4.346879	2.199654
F	8.818326	0.560805	0.752986
F	7.766439	2.134762	-0.266047
F	7.520558	0.107283	-0.906190
O	6.694975	0.711935	1.072763
O	1.081614	3.097861	-1.325058
N	-1.117340	0.431302	-1.160023
N	-0.633832	1.649845	-1.412553
N	1.379078	0.958983	-0.550439
N	-8.108850	3.021977	2.621029
C	-3.387655	1.028138	-1.953597
C	-2.335476	0.117585	-1.379929
C	-2.727173	-1.260609	-1.007743
C	-4.423745	1.430222	-0.933686
C	-1.873434	-2.052934	-0.233479
C	-2.232436	-3.342420	0.112405
C	-3.947314	-1.799384	-1.409837
C	-4.042429	1.862671	0.335225
C	-5.777076	1.405778	-1.260362
C	-3.453715	-3.873753	-0.297913
C	-4.303250	-3.094233	-1.058372
C	-1.340914	-4.184786	0.969812
C	-4.987810	2.267427	1.258912
C	-6.735605	1.809336	-0.348218
C	-6.339079	2.241819	0.915704
C	2.720917	0.975724	-0.170562
C	0.664031	1.970969	-1.099132
C	3.351242	-0.262804	-0.033908
C	3.439693	2.134370	0.123576
C	5.375249	0.813014	0.625356
C	4.673182	-0.348742	0.360008
C	4.766846	2.048774	0.519065
C	-7.317328	2.668398	1.859462
C	7.672740	0.877065	0.170236
H	-2.951858	1.933287	-2.379937
H	-3.872941	0.535378	-2.797607
H	-0.930380	-1.638239	0.094633
H	-4.639152	-1.228389	-2.012885
H	-2.996547	1.890069	0.613470
H	-6.086570	1.066286	-2.240711
H	-3.745686	-4.880621	-0.028893
H	-5.253225	-3.494222	-1.384983
H	-4.682490	2.603656	2.240414
H	-7.784114	1.788271	-0.612425
H	-1.208583	2.408926	-1.761220
H	0.912641	0.061939	-0.502639
H	2.800128	-1.171533	-0.243441
H	2.981602	3.108138	0.068079
H	5.145834	-1.316200	0.466125
H	5.304622	2.954998	0.764058

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	1.335458
F2	C24	1.339972
F3	C24	1.341699
F4	C36	1.323626
F5	C36	1.334513
F6	C36	1.332072
O7	C32	1.397164
O7	C36	1.340838
O8	C29	1.222826
N9	N10	1.335065
N9	C14	1.276962
N10	C29	1.373245
N10	H47	1.013958
N11	C28	1.394675
N11	C29	1.355165
N11	H48	1.012194
N12	C35	1.153911
C13	H38	1.091177
C13	C14	1.505086
C13	C16	1.508434
C13	H37	1.091320
C14	C15	1.480327
C15	C17	1.398619
C15	C19	1.393091
C16	C20	1.393754
C16	C21	1.392415
C17	C18	1.382495
C17	H39	1.081194
C18	C24	1.496509
C18	C22	1.393628
C19	C23	1.388111
C19	H40	1.080899
C20	H41	1.082608
C20	C25	1.382306
C21	H42	1.082647
C21	C26	1.383345
C22	C23	1.381180
C22	H43	1.082313
C23	H44	1.081258
C25	C27	1.394409
C25	H45	1.081488
C26	H46	1.081490
C26	C27	1.393475
C27	C35	1.424647
C28	C31	1.394854
C28	C30	1.396401
C30	C33	1.382057
C30	H49	1.083245
C31	C34	1.387470
C31	H50	1.077567
C32	C34	1.381505
C32	C33	1.383107
C33	H51	1.081959
C34	H52	1.081881

Solvation input


CPCM Dielectric	-0.05832174Eh
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	-1892.95743456	Eh
Nuclear Repulsion	3588.19547260	Eh
Electronic Energy	-5481.15290716	Eh
One Electron Energy	-9729.27233350	Eh
Two Electron Energy	4248.11942634	Eh
Potential Energy	-3778.70586489	Eh
Kinetic Energy	1885.74843033	Eh
Virial Ratio	2.00382289
Dispersion correction	-0.025059320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.40663	42.24811	-2.15852
y	14.45637	-15.97004	-1.51367
z	-12.16323	9.51543	-2.64780
μ [Debye]			9.49737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95743456	Eh
Final Single Point Energy	-1892.98249388
CPCM Dielectric	-0.05832174	Eh
Nuclear Repulsion	3588.1954726	Eh
Dispersion correction	-0.025059320	Eh

Report data

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