cyflufenamid_CONF458_water

Title:	cyflufenamid_CONF458_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402116
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_CONF458_water
F	2.293034	-0.712065	-2.231053
F	-0.285245	0.544973	1.917536
F	0.801973	-1.056639	2.852886
F	1.255073	0.984165	3.345551
F	4.648504	0.489903	-1.821646
O	-0.735757	-2.974406	-0.292517
O	0.068823	1.622836	-1.169100
N	0.434547	-2.331978	0.000586
N	-0.720309	-0.483889	-0.842143
C	-1.949099	-4.997152	-0.324009
C	-2.425341	-6.157812	0.495004
C	-3.131668	-4.841991	0.583731
C	-0.650054	-4.357726	0.048568
C	0.390897	-1.092580	-0.297461
C	1.634798	-0.328281	-0.016323
C	1.937802	0.224877	1.229733
C	2.569482	-0.219337	-1.024959
C	-0.851423	0.830496	-1.187863
C	-2.247803	1.220704	-1.616501
C	3.163212	0.839407	1.442598
C	0.931283	0.172352	2.339087
C	-2.571832	2.612743	-1.156499
C	3.784832	0.405203	-0.813370
C	4.094512	0.928131	0.420715
C	-2.651491	3.668283	-2.056377
C	-2.763509	2.864523	0.200868
C	-2.917797	4.957434	-1.610244
C	-3.021288	4.150613	0.649557
C	-3.098295	5.201946	-0.256603
H	-2.152189	-5.041722	-1.388666
H	-1.816947	-6.467404	1.336108
H	-2.916048	-6.972468	-0.021008
H	-3.006226	-4.255379	1.485615
H	-4.109409	-4.755187	0.127780
H	0.181379	-4.818818	-0.492408
H	-0.460370	-4.466573	1.121404
H	-1.546461	-1.064189	-0.909602
H	-2.982109	0.505889	-1.240507
H	-2.281385	1.159415	-2.708173
H	3.414554	1.261078	2.404765
H	5.051142	1.406783	0.582056
H	-2.505981	3.481539	-3.113646
H	-2.704885	2.047633	0.911466
H	-2.979327	5.770522	-2.321984
H	-3.160229	4.334149	1.707191
H	-3.297740	6.206431	0.093084

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	1.331866
F2	C21	1.340333
F3	C21	1.338331
F4	C21	1.332985
F5	C23	1.330310
O6	N8	1.366834
O6	C13	1.427326
O7	C18	1.214499
N8	C14	1.275478
N9	C18	1.365401
N9	C14	1.379116
N9	H37	1.011843
C10	H30	1.084770
C10	C11	1.498239
C10	C12	1.498845
C10	C13	1.495058
C11	H32	1.082001
C11	H31	1.083257
C11	C12	1.496047
C12	H33	1.083164
C12	H34	1.082314
C13	H36	1.094899
C13	H35	1.093865
C14	C15	1.486769
C15	C17	1.379438
C15	C16	1.396585
C16	C21	1.498835
C16	C20	1.387295
C17	C23	1.382713
C18	C19	1.511909
C19	C22	1.501456
C19	H39	1.093907
C19	H38	1.091576
C20	H40	1.080160
C20	C24	1.385437
C22	C25	1.389349
C22	C26	1.393764
C23	C24	1.375617
C24	H41	1.081795
C25	H42	1.083450
C25	C27	1.389915
C26	C28	1.386290
C26	H43	1.084295
C27	C29	1.387339
C27	H44	1.082346
C28	C29	1.390092
C28	H45	1.082395
C29	H46	1.082150

Solvation input


CPCM Dielectric	-0.04045111Eh
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	-1531.66005170	Eh
Nuclear Repulsion	2871.08576151	Eh
Electronic Energy	-4402.74581321	Eh
One Electron Energy	-7812.75391779	Eh
Two Electron Energy	3410.00810458	Eh
Potential Energy	-3057.44097042	Eh
Kinetic Energy	1525.78091872	Eh
Virial Ratio	2.00385320
Dispersion correction	-0.021868667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.83583	32.71135	-1.12448
y	-11.35145	10.46227	-0.88918
z	-6.18152	6.28766	0.10614
μ [Debye]			3.65379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6600517	Eh
Final Single Point Energy	-1531.68192037
CPCM Dielectric	-0.04045111	Eh
Nuclear Repulsion	2871.08576151	Eh
Dispersion correction	-0.021868667	Eh

Report data

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