cyflufenamid_CONF192_water

Title:	cyflufenamid_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402196
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_CONF192_water
F	1.310763	0.689819	1.997323
F	1.139586	-0.870615	-2.776014
F	3.145805	-1.525950	-3.174117
F	1.822262	-2.770644	-2.035315
F	3.930741	0.962260	2.472648
O	-1.519162	-1.842946	0.049225
O	0.961779	2.002809	-1.181837
N	-0.160596	-1.730884	0.185351
N	-0.570398	0.449921	-0.547047
C	-2.527304	-2.450533	2.190243
C	-1.859055	-1.376522	2.989493
C	-3.207592	-1.131286	2.376997
C	-2.040812	-2.901793	0.838117
C	0.260210	-0.579073	-0.165007
C	1.725662	-0.381111	-0.043778
C	2.656896	-0.836164	-0.978415
C	2.186614	0.230167	1.103567
C	-0.197064	1.676881	-1.015900
C	-1.346642	2.597094	-1.366612
C	4.013786	-0.676830	-0.739831
C	2.193181	-1.501590	-2.240664
C	-2.612301	2.376675	-0.586644
C	3.539931	0.380616	1.342054
C	4.460429	-0.069667	0.423689
C	-2.726144	2.861706	0.715532
C	-3.677229	1.666842	-1.134720
C	-3.882203	2.646751	1.450406
C	-4.835575	1.448200	-0.399137
C	-4.941353	1.939636	0.893703
H	-2.933574	-3.278555	2.762534
H	-1.008985	-0.850871	2.574528
H	-1.803951	-1.513560	4.061916
H	-3.258569	-0.455416	1.531253
H	-4.070057	-1.087002	3.029569
H	-2.877033	-3.309851	0.266317
H	-1.290943	-3.690833	0.936108
H	-1.562280	0.268321	-0.453580
H	-1.532705	2.461594	-2.436547
H	-0.984907	3.618013	-1.240451
H	4.749120	-1.020746	-1.452505
H	5.518372	0.052802	0.612031
H	-1.903403	3.413485	1.154882
H	-3.600918	1.285738	-2.146199
H	-3.958194	3.032345	2.458821
H	-5.655816	0.896859	-0.840016
H	-5.843729	1.772396	1.467264

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	1.333115
F2	C21	1.339698
F3	C21	1.333949
F4	C21	1.338001
F5	C23	1.330145
O6	C13	1.419728
O6	N8	1.369960
O7	C18	1.215188
N8	C14	1.275342
N9	C18	1.365515
N9	C14	1.376478
N9	H37	1.012692
C10	H30	1.085446
C10	C11	1.496281
C10	C12	1.496022
C10	C13	1.506172
C11	H32	1.082547
C11	C12	1.501281
C11	H31	1.082185
C12	H34	1.082431
C12	H33	1.083827
C13	H35	1.092123
C13	H36	1.092927
C14	C15	1.483723
C15	C17	1.379325
C15	C16	1.395642
C16	C20	1.386889
C16	C21	1.500365
C17	C23	1.382381
C18	C19	1.513711
C19	H39	1.090433
C19	H38	1.094413
C19	C22	1.502940
C20	H40	1.080231
C20	C24	1.386332
C22	C25	1.394230
C22	C26	1.392236
C23	C24	1.376033
C24	H41	1.081534
C25	H42	1.083693
C25	C27	1.386621
C26	H43	1.083584
C26	C28	1.389479
C27	H44	1.082293
C27	C29	1.389866
C28	H45	1.082195
C28	C29	1.387131
C29	H46	1.082231

Solvation input


CPCM Dielectric	-0.03419284Eh
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	-1531.65688243	Eh
Nuclear Repulsion	2976.40494420	Eh
Electronic Energy	-4508.06182663	Eh
One Electron Energy	-8022.95070238	Eh
Two Electron Energy	3514.88887575	Eh
Potential Energy	-3057.43498037	Eh
Kinetic Energy	1525.77809794	Eh
Virial Ratio	2.00385297
Dispersion correction	-0.026403465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.84784	39.51114	-1.33669
y	5.00866	-5.06183	-0.05316
z	15.03172	-14.56460	0.46711
μ [Debye]			3.60162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65688243	Eh
Final Single Point Energy	-1531.68328589
CPCM Dielectric	-0.03419284	Eh
Nuclear Repulsion	2976.4049442	Eh
Dispersion correction	-0.026403465	Eh

Report data

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