cyflufenamid_CONF172_water

Title:	cyflufenamid_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402205
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_CONF172_water
F	2.164965	-2.324183	-0.981211
F	0.564239	2.597306	0.381646
F	0.080100	1.227125	1.966533
F	1.675854	2.633364	2.219742
F	4.772081	-1.772680	-0.877185
O	-1.485831	-1.950073	0.821193
O	0.824058	0.673936	-2.291249
N	-0.156539	-1.652811	0.909451
N	-0.671246	-0.099069	-0.769209
C	-1.321927	-4.315432	1.358486
C	-2.111503	-5.520186	1.767127
C	-2.076689	-5.100451	0.330720
C	-1.826443	-2.965631	1.761939
C	0.195707	-0.741616	0.092290
C	1.623890	-0.342547	0.152648
C	2.073036	0.836274	0.755229
C	2.560917	-1.200998	-0.386731
C	-0.322911	0.586828	-1.900962
C	-1.492501	1.178916	-2.658018
C	3.427929	1.133719	0.779326
C	1.098481	1.819675	1.335289
C	-2.457854	1.942210	-1.792093
C	3.912011	-0.907032	-0.346530
C	4.353947	0.261960	0.227689
C	-2.144682	3.234035	-1.373244
C	-3.659724	1.374151	-1.379690
C	-3.015264	3.941106	-0.557668
C	-4.531632	2.079648	-0.559843
C	-4.211120	3.364425	-0.146519
H	-0.243114	-4.427183	1.359240
H	-3.028086	-5.360661	2.322368
H	-1.564341	-6.407065	2.058436
H	-2.971065	-4.656559	-0.089715
H	-1.509071	-5.703368	-0.365931
H	-1.460174	-2.682953	2.752643
H	-2.917369	-2.957610	1.793836
H	-1.658748	-0.217347	-0.579895
H	-2.005768	0.353475	-3.160166
H	-1.080682	1.820596	-3.436073
H	3.789586	2.045625	1.232487
H	5.410809	0.490591	0.248696
H	-1.218887	3.693105	-1.698512
H	-3.918287	0.373426	-1.706424
H	-2.761829	4.945141	-0.242982
H	-5.463283	1.624847	-0.249387
H	-4.890300	3.916394	0.490017

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	1.331063
F2	C21	1.341477
F3	C21	1.336669
F4	C21	1.333307
F5	C23	1.330662
O6	C13	1.425615
O6	N8	1.364980
O7	C18	1.214681
N8	C14	1.273619
N9	C18	1.368451
N9	C14	1.380817
N9	H37	1.012418
C10	H30	1.084586
C10	C13	1.496420
C10	C12	1.497406
C10	C11	1.497281
C11	H32	1.082036
C11	H31	1.083451
C11	C12	1.496882
C12	H33	1.083381
C12	H34	1.082138
C13	H35	1.093414
C13	H36	1.091422
C14	C15	1.484118
C15	C17	1.380539
C15	C16	1.398018
C16	C20	1.387368
C16	C21	1.501101
C17	C23	1.383289
C18	C19	1.513817
C19	H38	1.094051
C19	C22	1.504776
C19	H39	1.089366
C20	H40	1.080612
C20	C24	1.386282
C22	C25	1.393672
C22	C26	1.391854
C23	C24	1.375346
C24	H41	1.081513
C25	C27	1.386732
C25	H42	1.083347
C26	C28	1.389280
C26	H43	1.084002
C27	C29	1.389847
C27	H44	1.082286
C28	C29	1.387161
C28	H45	1.082220
C29	H46	1.082189

Solvation input


CPCM Dielectric	-0.03636432Eh
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	-1531.65850748	Eh
Nuclear Repulsion	2932.82119167	Eh
Electronic Energy	-4464.47969914	Eh
One Electron Energy	-7936.10189428	Eh
Two Electron Energy	3471.62219514	Eh
Potential Energy	-3057.43987938	Eh
Kinetic Energy	1525.78137190	Eh
Virial Ratio	2.00385189
Dispersion correction	-0.023421374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.56846	33.25063	-1.31783
y	-14.40273	14.56752	0.16479
z	-1.85171	2.34767	0.49596
μ [Debye]			3.60344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65850748	Eh
Final Single Point Energy	-1531.68192885
CPCM Dielectric	-0.03636432	Eh
Nuclear Repulsion	2932.82119167	Eh
Dispersion correction	-0.023421374	Eh

Report data

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