cyflufenamid_CONF275_water

Title:	cyflufenamid_CONF275_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402168
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_CONF275_water
F	1.578068	1.435188	1.772335
F	2.974601	-2.126239	-2.735448
F	1.808316	-3.017798	-1.171668
F	0.992026	-1.405506	-2.335721
F	4.223189	1.861541	1.859285
O	-1.384532	-1.540305	0.775654
O	0.917659	1.848609	-1.573449
N	-0.023662	-1.432985	0.741812
N	-0.512885	0.571978	-0.353661
C	-3.271449	-2.765345	1.468708
C	-3.996045	-3.240334	0.246178
C	-3.944655	-4.103025	1.467373
C	-1.778307	-2.727161	1.461871
C	0.357863	-0.373973	0.142569
C	1.823990	-0.160808	0.078154
C	2.673560	-0.860277	-0.779822
C	2.376305	0.751194	0.954059
C	-0.206531	1.621900	-1.171965
C	-1.395356	2.461509	-1.590242
C	4.042404	-0.638321	-0.735124
C	2.112657	-1.852908	-1.754718
C	-2.476801	2.590956	-0.554614
C	3.740307	0.972529	0.994649
C	4.580439	0.279129	0.153909
C	-2.333364	3.499194	0.492498
C	-3.615864	1.791302	-0.600905
C	-3.309114	3.606230	1.471809
C	-4.591822	1.892858	0.382848
C	-4.440884	2.801424	1.420256
H	-3.751374	-1.984417	2.048952
H	-3.402706	-3.536650	-0.610327
H	-4.933379	-2.761013	-0.004485
H	-3.317301	-4.985457	1.441206
H	-4.844848	-4.214688	2.056847
H	-1.372952	-3.605334	0.948852
H	-1.380736	-2.714394	2.480795
H	-1.486531	0.444072	-0.106759
H	-1.794805	2.002599	-2.500102
H	-1.009903	3.440566	-1.874685
H	4.714831	-1.170494	-1.392071
H	5.647153	0.454299	0.188459
H	-1.451448	4.127137	0.539413
H	-3.740820	1.084144	-1.412712
H	-3.186950	4.318800	2.277162
H	-5.471474	1.264435	0.333402
H	-5.201877	2.885180	2.185073

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	1.332143
F2	C21	1.333975
F3	C21	1.337737
F4	C21	1.339234
F5	C23	1.330832
O6	N8	1.365515
O6	C13	1.426387
O7	C18	1.215068
N8	C14	1.275210
N9	C18	1.365947
N9	C14	1.378140
N9	H37	1.012574
C10	H30	1.084832
C10	C13	1.493646
C10	C12	1.497530
C10	C11	1.498410
C11	H32	1.082209
C11	H31	1.083261
C11	C12	1.496059
C12	H33	1.083025
C12	H34	1.081802
C13	H36	1.093815
C13	H35	1.094847
C14	C15	1.482942
C15	C17	1.379858
C15	C16	1.395403
C16	C20	1.387442
C16	C21	1.500117
C17	C23	1.382439
C18	C19	1.514333
C19	C22	1.502932
C19	H38	1.094533
C19	H39	1.089970
C20	H40	1.080253
C20	C24	1.386209
C22	C25	1.393526
C22	C26	1.392499
C23	C24	1.376034
C24	H41	1.081553
C25	C27	1.386577
C25	H42	1.083646
C26	C28	1.389452
C26	H43	1.083844
C27	H44	1.082254
C27	C29	1.389703
C28	H45	1.082196
C28	C29	1.387260
C29	H46	1.082160

Solvation input


CPCM Dielectric	-0.03482745Eh
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	-1531.66062670	Eh
Nuclear Repulsion	2908.69423541	Eh
Electronic Energy	-4440.35486211	Eh
One Electron Energy	-7887.67290219	Eh
Two Electron Energy	3447.31804007	Eh
Potential Energy	-3057.44892967	Eh
Kinetic Energy	1525.78830296	Eh
Virial Ratio	2.00384871
Dispersion correction	-0.022903235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.62501	43.24368	-1.38133
y	-1.43036	1.32398	-0.10638
z	8.81213	-8.36334	0.44879
μ [Debye]			3.70162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6606267	Eh
Final Single Point Energy	-1531.68352994
CPCM Dielectric	-0.03482745	Eh
Nuclear Repulsion	2908.69423541	Eh
Dispersion correction	-0.022903235	Eh

Report data

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