Metaflumizone_E_CONF91_water

Title:	Metaflumizone_E_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346540
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_CONF91_water
F	-4.235990	-4.848873	-1.321321
F	-5.301389	-3.295895	-0.283032
F	-3.847437	-4.483046	0.761222
F	8.063334	-0.235318	0.003153
F	8.314038	1.366382	1.402044
F	9.533870	1.291282	-0.372268
O	7.460077	1.822791	-0.604412
O	1.595934	3.125058	2.180007
N	-0.429356	0.709486	0.755006
N	-0.052078	1.742937	1.514589
N	2.050565	1.473346	0.650818
N	-8.661306	0.372587	-1.967826
C	-2.780496	0.811345	1.539612
C	-1.626056	0.269305	0.731631
C	-1.857883	-0.868978	-0.184625
C	-4.090256	0.772588	0.799646
C	-2.786529	-1.855686	0.127383
C	-3.044040	-2.886992	-0.768159
C	-1.168785	-0.952952	-1.395408
C	-5.210265	0.183174	1.376802
C	-4.190196	1.305146	-0.484426
C	-2.364299	-2.959598	-1.974570
C	-1.415827	-1.991679	-2.274817
C	-4.100690	-3.882712	-0.409654
C	-6.401507	0.087768	0.679908
C	-5.372462	1.220173	-1.193870
C	-6.479142	0.599365	-0.613513
C	3.409350	1.630079	0.393281
C	1.250756	2.179768	1.485994
C	3.967680	0.724678	-0.514084
C	4.229024	2.606868	0.959076
C	6.109350	1.738042	-0.254550
C	5.308628	0.773030	-0.840399
C	5.577680	2.651838	0.633908
C	-7.688120	0.474547	-1.356428
C	8.318363	1.070299	0.101855
H	-2.863167	0.246698	2.472775
H	-2.588309	1.846784	1.831899
H	-3.307388	-1.824301	1.075736
H	-0.449611	-0.188816	-1.658456
H	-5.144035	-0.229915	2.375372
H	-3.330008	1.775785	-0.944683
H	-2.561812	-3.749271	-2.685607
H	-0.880607	-2.041194	-3.213082
H	-7.261460	-0.388538	1.130620
H	-5.438617	1.621136	-2.196109
H	-0.683574	2.238055	2.134410
H	1.594977	0.717872	0.153942
H	3.341969	-0.032837	-0.970580
H	3.842490	3.335702	1.651397
H	5.713278	0.068597	-1.554566
H	6.203152	3.418211	1.072517

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	1.335256
F2	C24	1.342410
F3	C24	1.339958
F4	C36	1.333948
F5	C36	1.333482
F6	C36	1.323285
O7	C32	1.397873
O7	C36	1.342279
O8	C29	1.222446
N9	N10	1.336909
N9	C14	1.275303
N10	C29	1.374415
N10	H47	1.013956
N11	C28	1.391829
N11	C29	1.355081
N11	H48	1.012515
N12	C35	1.153817
C13	H38	1.092933
C13	C14	1.509759
C13	C16	1.504833
C13	H37	1.093825
C14	C15	1.479512
C15	C17	1.390441
C15	C19	1.395673
C16	C20	1.391021
C16	C21	1.393717
C17	H39	1.082429
C17	C18	1.389928
C18	C22	1.386632
C18	C24	1.495491
C19	C23	1.383237
C19	H40	1.081808
C20	H41	1.082668
C20	C25	1.383409
C21	H42	1.083172
C21	C26	1.381407
C22	C23	1.388025
C22	H43	1.080818
C23	H44	1.081320
C25	H45	1.081447
C25	C27	1.393089
C26	H46	1.081495
C26	C27	1.395334
C27	C35	1.424475
C28	C31	1.395029
C28	C30	1.398140
C30	H49	1.083389
C30	C33	1.380928
C31	C34	1.388031
C31	H50	1.076994
C32	C34	1.380961
C32	C33	1.384060
C33	H51	1.081666
C34	H52	1.082091

Solvation input


CPCM Dielectric	-0.05758829Eh
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	-1892.95493131	Eh
Nuclear Repulsion	3593.74272359	Eh
Electronic Energy	-5486.69765490	Eh
One Electron Energy	-9740.40532817	Eh
Two Electron Energy	4253.70767327	Eh
Potential Energy	-3778.71919358	Eh
Kinetic Energy	1885.76426226	Eh
Virial Ratio	2.00381313
Dispersion correction	-0.026361453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.47916	24.52654	0.04737
y	16.00557	-16.30536	-0.29979
z	0.45696	-0.08850	0.36845
μ [Debye]			1.21336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95493131	Eh
Final Single Point Energy	-1892.98129277
CPCM Dielectric	-0.05758829	Eh
Nuclear Repulsion	3593.74272359	Eh
Dispersion correction	-0.026361453	Eh

Report data

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