Metaflumizone_E_CONF77_water

Title:	Metaflumizone_E_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346552
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_CONF77_water
F	0.330066	-3.910097	-1.228754
F	-1.342641	-4.258959	-2.530604
F	-0.686003	-5.803444	-1.189709
F	7.043179	0.034822	0.725465
F	7.030086	2.122630	1.195743
F	8.321221	1.383254	-0.363209
O	6.211020	1.466134	-0.767824
O	0.118180	2.983424	1.309474
N	-1.499118	-0.063833	1.085247
N	-1.302099	1.237591	1.313276
N	0.836527	0.934942	0.557056
N	-5.988573	4.891198	-2.718824
C	-3.856911	0.126953	1.749604
C	-2.635707	-0.614337	1.270805
C	-2.688772	-2.058989	0.961992
C	-4.321010	1.173525	0.765174
C	-1.813607	-2.596224	0.017799
C	-1.807801	-3.957397	-0.244720
C	-3.565767	-2.916543	1.624013
C	-4.619131	2.462770	1.197961
C	-4.470755	0.860385	-0.585091
C	-2.679572	-4.807546	0.425883
C	-3.555398	-4.277231	1.359182
C	-0.877537	-4.485463	-1.292654
C	-5.056685	3.427705	0.307816
C	-4.904975	1.813204	-1.486746
C	-5.197263	3.101798	-1.039037
C	2.176424	1.152199	0.249619
C	-0.071628	1.799809	1.069601
C	2.828411	2.382855	0.331177
C	2.896138	0.033517	-0.180454
C	4.868445	1.352989	-0.399761
C	4.174950	2.475163	0.008774
C	4.235189	0.127306	-0.504809
C	-5.635689	4.090381	-1.966449
C	7.126451	1.252884	0.189631
H	-4.677553	-0.569287	1.920904
H	-3.655325	0.595947	2.717398
H	-1.142065	-1.933273	-0.511962
H	-4.251040	-2.536600	2.370022
H	-4.500993	2.718930	2.243560
H	-4.246042	-0.137068	-0.941872
H	-2.689048	-5.871447	0.233436
H	-4.232361	-4.931737	1.890822
H	-5.281252	4.427421	0.654002
H	-5.015926	1.563742	-2.533158
H	-2.013004	1.850886	1.696357
H	0.504306	-0.013583	0.432357
H	2.311144	3.275214	0.641168
H	2.399440	-0.926164	-0.260448
H	4.669091	3.436093	0.067208
H	4.769740	-0.748747	-0.847221

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	1.339192
F2	C24	1.341695
F3	C24	1.335798
F4	C36	1.333314
F5	C36	1.333419
F6	C36	1.322915
O7	C36	1.341719
O7	C32	1.396703
O8	C29	1.222502
N9	N10	1.335859
N9	C14	1.276449
N10	C29	1.374600
N10	H47	1.014035
N11	C28	1.391777
N11	H48	1.012729
N11	C29	1.354785
N12	C35	1.154081
C13	H38	1.094174
C13	C14	1.506685
C13	H37	1.089746
C13	C16	1.509902
C14	C15	1.478242
C15	C17	1.395004
C15	C19	1.393840
C16	C20	1.392240
C16	C21	1.394165
C17	C18	1.386269
C17	H39	1.082183
C18	C22	1.390125
C18	C24	1.497468
C19	C23	1.386259
C19	H40	1.081890
C20	C25	1.383803
C20	H41	1.082983
C21	C26	1.381808
C21	H42	1.082913
C22	H43	1.081208
C22	C23	1.385407
C23	H44	1.081341
C25	H45	1.081530
C25	C27	1.392835
C26	H46	1.081443
C26	C27	1.395117
C27	C35	1.424643
C28	C30	1.395082
C28	C31	1.397999
C30	H49	1.077016
C30	C33	1.387671
C31	C34	1.380963
C31	H50	1.083557
C32	C33	1.380982
C32	C34	1.383599
C33	H51	1.082117
C34	H52	1.081878

Solvation input


CPCM Dielectric	-0.05616527Eh
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	-1892.95634348	Eh
Nuclear Repulsion	3623.76547589	Eh
Electronic Energy	-5516.72181937	Eh
One Electron Energy	-9800.68010027	Eh
Two Electron Energy	4283.95828090	Eh
Potential Energy	-3778.71945616	Eh
Kinetic Energy	1885.76311268	Eh
Virial Ratio	2.00381449
Dispersion correction	-0.025250621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.54211	41.62595	-2.91617
y	10.06444	-13.34647	-3.28203
z	12.25579	-9.58139	2.67439
μ [Debye]			13.06696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95634348	Eh
Final Single Point Energy	-1892.9815941
CPCM Dielectric	-0.05616527	Eh
Nuclear Repulsion	3623.76547589	Eh
Dispersion correction	-0.025250621	Eh

Report data

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