Metaflumizone_E_CONF102_water

Title:	Metaflumizone_E_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346575
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_CONF102_water
F	-1.434957	-4.743324	-1.835849
F	0.084516	-3.269654	-1.453974
F	-1.444835	-2.881416	-2.909759
F	7.315393	-0.951200	1.005390
F	7.802292	1.052456	1.581952
F	8.924993	0.087877	0.017792
O	6.913221	0.705739	-0.430021
O	1.193727	3.447401	1.459109
N	-1.034975	0.845890	1.001510
N	-0.570566	2.057530	1.313320
N	1.497870	1.304506	0.687313
N	-8.792533	1.596704	-2.596063
C	-3.379553	1.384346	1.624460
C	-2.262001	0.516279	1.112934
C	-2.580141	-0.867253	0.696221
C	-4.564180	1.422057	0.694507
C	-1.795863	-1.505116	-0.261737
C	-2.075474	-2.807869	-0.647366
C	-3.655469	-1.560051	1.252317
C	-4.387125	1.587959	-0.677693
C	-5.856010	1.314484	1.202239
C	-3.146272	-3.494031	-0.088617
C	-3.929568	-2.861290	0.864104
C	-1.221819	-3.431248	-1.706255
C	-5.475044	1.638305	-1.529059
C	-6.955596	1.368002	0.364866
C	-6.763581	1.527072	-1.006227
C	2.865792	1.236306	0.441284
C	0.766479	2.340118	1.166591
C	3.338737	0.018603	-0.057262
C	3.772048	2.276391	0.649500
C	5.563266	0.872173	-0.108703
C	4.679072	-0.168508	-0.332005
C	5.119083	2.086983	0.374513
C	-7.887091	1.571054	-1.880926
C	7.715066	0.231207	0.534360
H	-3.694433	1.018338	2.605260
H	-3.048876	2.411483	1.791177
H	-0.970250	-0.966533	-0.709323
H	-4.277356	-1.097686	2.007286
H	-3.390065	1.675559	-1.091884
H	-6.003626	1.180761	2.266442
H	-3.380755	-4.507422	-0.383316
H	-4.761177	-3.390251	1.308835
H	-5.331606	1.761863	-2.593990
H	-7.955164	1.281073	0.768770
H	-1.160055	2.805706	1.660070
H	0.974140	0.460024	0.492659
H	2.645603	-0.795311	-0.232512
H	3.452841	3.233975	1.025108
H	5.021708	-1.114930	-0.728555
H	5.811889	2.903516	0.530077

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	1.335577
F2	C24	1.340250
F3	C24	1.341817
F4	C36	1.334052
F5	C36	1.333982
F6	C36	1.323370
O7	C36	1.340957
O7	C32	1.397614
O8	C29	1.222368
N9	N10	1.334531
N9	C14	1.275402
N10	C29	1.374436
N10	H47	1.013657
N11	C28	1.391543
N11	C29	1.355409
N11	H48	1.012587
N12	C35	1.154081
C13	C16	1.506511
C13	H38	1.091857
C13	H37	1.093197
C13	C14	1.504700
C14	C15	1.479535
C15	C17	1.392711
C15	C19	1.394827
C16	C20	1.393487
C16	C21	1.392188
C17	C18	1.387104
C17	H39	1.082609
C18	C22	1.389110
C18	C24	1.496187
C19	C23	1.385302
C19	H40	1.081898
C20	C25	1.382363
C20	H41	1.083216
C21	C26	1.383166
C21	H42	1.082682
C22	C23	1.386215
C22	H43	1.081106
C23	H44	1.081277
C25	H45	1.081628
C25	C27	1.395010
C26	H46	1.081587
C26	C27	1.393581
C27	C35	1.424538
C28	C31	1.395145
C28	C30	1.398222
C30	H49	1.083330
C30	C33	1.380939
C31	H50	1.077006
C31	C34	1.387803
C32	C34	1.380782
C32	C33	1.383720
C33	H51	1.081835
C34	H52	1.082084

Solvation input


CPCM Dielectric	-0.05765293Eh
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	-1892.95674109	Eh
Nuclear Repulsion	3605.51042426	Eh
Electronic Energy	-5498.46716536	Eh
One Electron Energy	-9763.95594455	Eh
Two Electron Energy	4265.48877920	Eh
Potential Energy	-3778.71681139	Eh
Kinetic Energy	1885.76007029	Eh
Virial Ratio	2.00381632
Dispersion correction	-0.025396806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.00894	42.02038	-1.98856
y	16.30388	-17.10472	-0.80084
z	11.62144	-9.18534	2.43610
μ [Debye]			8.24825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95674109	Eh
Final Single Point Energy	-1892.9821379
CPCM Dielectric	-0.05765293	Eh
Nuclear Repulsion	3605.51042426	Eh
Dispersion correction	-0.025396806	Eh

Report data

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