Metaflumizone_E_CONF89_water

Title:	Metaflumizone_E_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346541
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_CONF89_water
F	-4.209824	-4.462185	1.305141
F	-4.458381	-5.097946	-0.732721
F	-5.508073	-3.364580	-0.005383
F	7.767387	3.107819	-0.778805
F	7.674190	1.258680	-1.852350
F	9.423355	1.734882	-0.689600
O	7.629289	1.205771	0.374879
O	1.589842	2.812426	2.473182
N	-0.425141	0.409634	1.008592
N	-0.054155	1.483959	1.712775
N	2.110909	1.058465	1.085576
N	-8.022268	1.281728	-2.908925
C	-2.834073	0.719222	1.552195
C	-1.643720	0.043139	0.917864
C	-1.894886	-1.160257	0.096510
C	-3.982320	0.860852	0.587876
C	-2.927200	-2.028266	0.432496
C	-3.197431	-3.140492	-0.354511
C	-1.127106	-1.434205	-1.035936
C	-3.781485	1.455045	-0.656685
C	-5.251063	0.396137	0.919621
C	-2.440896	-3.401129	-1.487244
C	-1.399733	-2.543587	-1.816662
C	-4.338350	-4.020835	0.046140
C	-4.820312	1.570907	-1.560178
C	-6.302250	0.504374	0.026967
C	-6.084608	1.089969	-1.218300
C	3.494428	1.159338	0.959618
C	1.267570	1.845870	1.796788
C	4.273792	2.182382	1.501667
C	4.124751	0.150272	0.225677
C	6.242159	1.197311	0.547527
C	5.644867	2.195985	1.290502
C	5.490703	0.164310	0.015876
C	-7.157039	1.193758	-2.150351
C	8.102981	1.818448	-0.719917
H	-3.152402	0.147765	2.428328
H	-2.577785	1.712872	1.924260
H	-3.517460	-1.844349	1.321083
H	-0.326208	-0.763098	-1.317132
H	-2.800639	1.825639	-0.929344
H	-5.417680	-0.067711	1.883495
H	-2.647869	-4.253128	-2.119562
H	-0.805519	-2.738552	-2.698979
H	-4.656234	2.026825	-2.527087
H	-7.283523	0.134097	0.290864
H	-0.702904	2.035693	2.262482
H	1.677005	0.286522	0.594486
H	3.835257	2.976453	2.081863
H	3.536817	-0.658567	-0.191088
H	6.240056	2.989962	1.722160
H	5.957766	-0.633042	-0.546665

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	1.340296
F2	C24	1.334616
F3	C24	1.342228
F4	C36	1.333630
F5	C36	1.334019
F6	C36	1.323363
O7	C36	1.341020
O7	C32	1.397859
O8	C29	1.222947
N9	N10	1.337041
N9	C14	1.275729
N10	H47	1.013639
N10	C29	1.372951
N11	C28	1.392898
N11	H48	1.012590
N11	C29	1.355378
N12	C35	1.154034
C13	H37	1.093392
C13	C16	1.506135
C13	H38	1.091538
C13	C14	1.508776
C14	C15	1.478468
C15	C17	1.389963
C15	C19	1.395338
C16	C20	1.393676
C16	C21	1.391303
C17	H39	1.082506
C17	C18	1.389047
C18	C22	1.386853
C18	C24	1.495734
C19	C23	1.383686
C19	H40	1.082078
C20	C25	1.381624
C20	H41	1.083394
C21	C26	1.383308
C21	H42	1.082575
C22	C23	1.388494
C22	H43	1.081002
C23	H44	1.081473
C25	H45	1.081525
C25	C27	1.395216
C26	C27	1.393190
C26	H46	1.081501
C27	C35	1.424640
C28	C31	1.397924
C28	C30	1.395652
C30	C33	1.387308
C30	H49	1.076796
C31	H50	1.083319
C31	C34	1.382041
C32	C34	1.383629
C32	C33	1.380623
C33	H51	1.082117
C34	H52	1.081837

Solvation input


CPCM Dielectric	-0.05738347Eh
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	-1892.95620982	Eh
Nuclear Repulsion	3580.41054032	Eh
Electronic Energy	-5473.36675014	Eh
One Electron Energy	-9713.65371026	Eh
Two Electron Energy	4240.28696013	Eh
Potential Energy	-3778.71726225	Eh
Kinetic Energy	1885.76105244	Eh
Virial Ratio	2.00381552
Dispersion correction	-0.025892099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.69174	21.62803	-0.06371
y	9.25447	-10.29418	-1.03971
z	6.34941	-5.43078	0.91862
μ [Debye]			3.53018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95620982	Eh
Final Single Point Energy	-1892.98210192
CPCM Dielectric	-0.05738347	Eh
Nuclear Repulsion	3580.41054032	Eh
Dispersion correction	-0.025892099	Eh

Report data

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