cyflufenamid_CONF369_water

Title:	cyflufenamid_CONF369_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402141
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF369_water
F	2.312135	0.935248	2.173212
F	-0.538009	-1.035627	-1.504801
F	0.901939	-1.565345	-3.006640
F	0.684273	-2.786417	-1.254457
F	4.601627	1.509536	0.924247
O	-0.780347	-1.957265	2.445057
O	0.023171	1.962144	-0.148257
N	0.346744	-1.709737	1.711646
N	-0.762292	0.282723	1.166329
C	-1.011528	-4.302120	1.836481
C	-1.698918	-5.583149	2.195170
C	-2.413954	-4.554335	1.375594
C	-0.769072	-3.299801	2.922618
C	0.305196	-0.587555	1.108876
C	1.519186	-0.256461	0.319432
C	1.737841	-0.701595	-0.985986
C	2.505479	0.484729	0.934193
C	-0.883895	1.462675	0.484566
C	-2.245310	2.106172	0.610829
C	2.928757	-0.406329	-1.631987
C	0.697689	-1.520674	-1.689318
C	-2.533378	3.012011	-0.549603
C	3.688500	0.784420	0.284635
C	3.910452	0.339610	-0.998059
C	-2.570945	4.392317	-0.394796
C	-2.748884	2.469020	-1.814929
C	-2.824132	5.219277	-1.482859
C	-2.998231	3.291090	-2.902901
C	-3.036196	4.671035	-2.739371
H	-0.233465	-4.368248	1.083787
H	-2.010294	-5.719411	3.223796
H	-1.365133	-6.489812	1.708247
H	-3.211339	-3.994049	1.848834
H	-2.575093	-4.758085	0.325052
H	0.174492	-3.495165	3.439876
H	-1.570726	-3.336766	3.662426
H	-1.577595	-0.044468	1.668253
H	-2.254405	2.666922	1.550525
H	-3.015407	1.337172	0.704549
H	3.115472	-0.749420	-2.639058
H	4.838410	0.572736	-1.502242
H	-2.402214	4.825677	0.583723
H	-2.717327	1.393325	-1.948883
H	-2.851860	6.292615	-1.346618
H	-3.162578	2.856215	-3.880285
H	-3.230309	5.313753	-3.588082

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	C17	1.332485
F2	C21	1.340249
F3	C21	1.333811
F4	C21	1.338428
F5	C23	1.329924
O6	C13	1.424989
O6	N8	1.367295
O7	C18	1.213550
N8	C14	1.274500
N9	C18	1.368165
N9	C14	1.378483
N9	H37	1.011781
C10	C11	1.497397
C10	C12	1.497607
C10	H30	1.084575
C10	C13	1.497706
C11	H32	1.081917
C11	H31	1.083325
C11	C12	1.497144
C12	H34	1.082182
C12	H33	1.083374
C13	H35	1.093634
C13	H36	1.091481
C14	C15	1.485469
C15	C17	1.378429
C15	C16	1.396449
C16	C21	1.499161
C16	C20	1.386644
C17	C23	1.382490
C18	C19	1.511119
C19	C22	1.500043
C19	H38	1.094327
C19	H39	1.092334
C20	C24	1.386367
C20	H40	1.080169
C22	C25	1.389468
C22	C26	1.393676
C23	C24	1.375653
C24	H41	1.081506
C25	C27	1.389909
C25	H42	1.083407
C26	C28	1.386238
C26	H43	1.084463
C27	H44	1.082305
C27	C29	1.387214
C28	C29	1.390119
C28	H45	1.082315
C29	H46	1.082163

Solvation input


CPCM Dielectric	-0.04065819Eh
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	-1531.66008311	Eh
Nuclear Repulsion	2894.07220177	Eh
Electronic Energy	-4425.73228488	Eh
One Electron Energy	-7858.84806180	Eh
Two Electron Energy	3433.11577692	Eh
Potential Energy	-3057.45558231	Eh
Kinetic Energy	1525.79549920	Eh
Virial Ratio	2.00384362
Dispersion correction	-0.022406236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.16503	29.02576	-1.13927
y	-4.52314	3.89136	-0.63178
z	7.28285	-6.89668	0.38617
μ [Debye]			3.45368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66008311	Eh
Final Single Point Energy	-1531.68248934
CPCM Dielectric	-0.04065819	Eh
Nuclear Repulsion	2894.07220177	Eh
Dispersion correction	-0.022406236	Eh

Report data

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