Metaflumizone_Z_CONF44_gas

Title:	Metaflumizone_Z_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346530
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_CONF44_gas
F	6.202379	-3.425587	1.975542
F	7.440102	-2.401869	0.547414
F	7.109866	-4.521868	0.360695
F	-8.420192	1.987348	0.192930
F	-7.476100	0.282456	-0.723816
F	-6.808494	2.258000	-1.212273
O	-6.433752	1.480102	0.836447
O	-1.337421	-2.657178	0.299055
N	1.335989	-0.525197	-0.158567
N	0.642127	-1.657308	-0.084006
N	-1.231840	-0.362085	0.193216
N	-1.772816	5.514673	0.266662
C	3.240077	0.876945	-0.393402
C	2.587188	-0.486705	-0.376591
C	3.426891	-1.675475	-0.656731
C	2.231538	1.977999	-0.244672
C	4.544463	-1.970326	0.113590
C	5.319348	-3.089094	-0.171151
C	3.102233	-2.510241	-1.727790
C	1.812534	2.393256	1.015326
C	1.632789	2.538317	-1.367674
C	4.985216	-3.916649	-1.231544
C	3.875960	-3.620679	-2.010005
C	6.523852	-3.367728	0.679501
C	0.804935	3.329321	1.157238
C	0.625187	3.477597	-1.243569
C	0.198710	3.869090	0.023872
C	-2.560733	0.027526	0.350723
C	-0.727265	-1.623341	0.159394
C	-3.606459	-0.846672	0.643554
C	-2.835793	1.389027	0.214052
C	-5.148871	0.995724	0.636910
C	-4.893749	-0.354628	0.784117
C	-4.120807	1.877307	0.354960
C	-0.881129	4.793847	0.158789
C	-7.262341	1.497892	-0.215361
H	3.987568	0.931884	0.405430
H	3.801524	0.989097	-1.325528
H	4.802556	-1.329002	0.947762
H	2.245255	-2.280509	-2.348966
H	2.266302	1.965021	1.900212
H	1.947120	2.225845	-2.355622
H	5.579584	-4.789481	-1.460432
H	3.617533	-4.261393	-2.841741
H	0.476224	3.635349	2.140980
H	0.159378	3.900390	-2.123230
H	1.079525	-2.570910	-0.067476
H	-0.557242	0.378115	0.060075
H	-3.426507	-1.902102	0.762213
H	-2.033074	2.081777	-0.008413
H	-5.698507	-1.035636	1.025455
H	-4.309510	2.938077	0.257802

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	1.336568
F2	C24	1.337851
F3	C24	1.333075
F4	C36	1.321699
F5	C36	1.334730
F6	C36	1.333257
O7	C36	1.339095
O7	C32	1.387572
O8	C29	1.208559
N9	C14	1.270636
N9	N10	1.329917
N10	C29	1.391270
N10	H47	1.013044
N11	C29	1.358862
N11	H48	1.010299
N11	C28	1.393758
N12	C35	1.151665
C13	C16	1.500530
C13	H38	1.093919
C13	C14	1.511981
C13	H37	1.095397
C14	C15	1.482145
C15	C17	1.388992
C15	C19	1.396211
C16	C20	1.391258
C16	C21	1.390536
C17	H39	1.083398
C17	C18	1.390383
C18	C24	1.500692
C18	C22	1.385974
C19	C23	1.382524
C19	H40	1.083073
C20	C25	1.382611
C20	H41	1.082734
C21	H42	1.082813
C21	C26	1.383080
C22	C23	1.387101
C22	H43	1.080509
C23	H44	1.081242
C25	H45	1.081412
C25	C27	1.394051
C26	H46	1.081451
C26	C27	1.393397
C27	C35	1.428086
C28	C30	1.394100
C28	C31	1.395716
C30	H49	1.077216
C30	C33	1.385273
C31	C34	1.381859
C31	H50	1.083398
C32	C33	1.382103
C32	C34	1.383329
C33	H51	1.081504
C34	H52	1.081795

Total SCF energy

	Value	Units
Total Energy	-1892.93583432	Eh
Nuclear Repulsion	3651.39403988	Eh
Electronic Energy	-5544.32987420	Eh
One Electron Energy	-9856.56245694	Eh
Two Electron Energy	4312.23258273	Eh
Potential Energy	-3778.79453168	Eh
Kinetic Energy	1885.85869736	Eh
Virial Ratio	2.00375274
Dispersion correction	-0.027743064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.89819	-11.62321	3.27499
y	6.58846	-7.44817	-0.85971
z	-5.71431	4.74423	-0.97008
μ [Debye]			8.95265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93583432	Eh
Final Single Point Energy	-1892.96357738
Nuclear Repulsion	3651.39403988	Eh
Dispersion correction	-0.027743064	Eh

Report data

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