cyflufenamid_CONF222_octanol

Title:	cyflufenamid_CONF222_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402321
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_CONF222_octanol
F	2.608932	0.706280	2.226164
F	1.624946	-0.947982	-3.360413
F	0.908250	-2.301094	-1.856763
F	0.090460	-0.316526	-2.000302
F	5.148113	0.903700	1.409023
O	-1.042793	-1.468059	1.598527
O	1.046552	2.448132	-0.074207
N	0.218333	-1.455703	1.074975
N	-0.250774	0.816103	0.837736
C	-2.822929	-2.702602	2.498061
C	-4.038656	-2.343368	1.697783
C	-3.867942	-3.737360	2.213205
C	-1.499587	-2.799860	1.811763
C	0.566346	-0.284316	0.715713
C	1.935611	-0.154291	0.159054
C	2.277146	-0.518819	-1.143893
C	2.925230	0.324646	0.991201
C	-0.019185	2.083798	0.371251
C	-1.234163	2.983954	0.467987
C	3.593871	-0.414871	-1.570104
C	1.225630	-1.023006	-2.089468
C	-2.412164	2.393951	-0.264040
C	4.234891	0.432144	0.563446
C	4.578127	0.058743	-0.716146
C	-2.406319	2.330552	-1.656666
C	-3.492368	1.855443	0.428639
C	-3.457773	1.737295	-2.338627
C	-4.544718	1.256674	-0.252898
C	-4.528660	1.194342	-1.638550
H	-2.786676	-2.329335	3.516310
H	-3.913945	-2.176290	0.634415
H	-4.782683	-1.709175	2.162756
H	-3.632154	-4.519318	1.501776
H	-4.489872	-4.060719	3.037841
H	-1.595457	-3.321124	0.852869
H	-0.774947	-3.347034	2.422716
H	-1.176029	0.624636	1.200072
H	-0.959896	3.955710	0.058474
H	-1.478796	3.129402	1.523960
H	3.879005	-0.694158	-2.574278
H	5.603771	0.142713	-1.049694
H	-1.573308	2.747469	-2.211371
H	-3.511232	1.902614	1.511605
H	-3.440977	1.695801	-3.420320
H	-5.376035	0.839997	0.302014
H	-5.346759	0.727963	-2.172500

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	1.330723
F2	C21	1.334310
F3	C21	1.337307
F4	C21	1.340028
F5	C23	1.330917
O6	N8	1.365540
O6	C13	1.424017
O7	C18	1.211184
N8	C14	1.273707
N9	H37	1.011950
N9	C18	1.370508
N9	C14	1.376044
C10	C13	1.493887
C10	C12	1.497972
C10	H30	1.085115
C10	C11	1.499162
C11	H31	1.083614
C11	C12	1.496000
C11	H32	1.082579
C12	H34	1.082304
C12	H33	1.083137
C13	H35	1.095621
C13	H36	1.094425
C14	C15	1.483800
C15	C17	1.378838
C15	C16	1.395420
C16	C20	1.387885
C16	C21	1.501334
C17	C23	1.381934
C18	C19	1.515193
C19	C22	1.507201
C19	H39	1.093654
C19	H38	1.089602
C20	H40	1.080587
C20	C24	1.386476
C22	C26	1.391631
C22	C25	1.394081
C23	C24	1.376443
C24	H41	1.081781
C25	H42	1.084170
C25	C27	1.386571
C26	H43	1.084157
C26	C28	1.389409
C27	H44	1.082619
C27	C29	1.389858
C28	H45	1.082883
C28	C29	1.387146
C29	H46	1.082542

Solvation input


CPCM Dielectric	-0.03001346Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.67139622	Eh
Nuclear Repulsion	2946.95607685	Eh
Electronic Energy	-4478.62747307	Eh
One Electron Energy	-7964.11923372	Eh
Two Electron Energy	3485.49176065	Eh
Potential Energy	-3057.45782404	Eh
Kinetic Energy	1525.78642782	Eh
Virial Ratio	2.00385701
Dispersion correction	-0.024124367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.93116	41.59870	-1.33246
y	-4.04152	3.76891	-0.27261
z	10.37805	-10.18522	0.19283
μ [Debye]			3.49158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67139622	Eh
Final Single Point Energy	-1531.69552059
CPCM Dielectric	-0.03001346	Eh
Nuclear Repulsion	2946.95607685	Eh
Dispersion correction	-0.024124367	Eh

Report data

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