cyflufenamid_CONF420_water

Title:	cyflufenamid_CONF420_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402125
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_CONF420_water
F	1.246801	0.584386	2.138482
F	1.947568	-1.338261	-3.399533
F	1.464778	-2.862521	-1.969000
F	0.063959	-1.279162	-2.372309
F	3.750000	1.481217	1.831588
O	-1.306867	-2.709277	0.971694
O	-0.348428	1.579683	-0.792115
N	-0.057193	-2.245165	0.673980
N	-1.164290	-0.201083	0.357744
C	-0.554504	-4.148248	2.788093
C	-1.316872	-3.757790	4.016250
C	-1.020828	-5.200018	3.745919
C	-1.223255	-4.049954	1.451195
C	-0.049785	-1.012910	0.351210
C	1.291072	-0.457628	0.042530
C	1.991785	-0.725020	-1.133718
C	1.905898	0.304191	1.014834
C	-1.263651	1.043252	-0.203938
C	-2.627718	1.672012	-0.025616
C	3.279233	-0.236653	-1.303844
C	1.365745	-1.550810	-2.217415
C	-2.682651	3.068345	-0.566150
C	3.193833	0.777915	0.848866
C	3.887251	0.514327	-0.310280
C	-3.097131	3.306228	-1.872755
C	-2.287065	4.146358	0.220862
C	-3.118192	4.596672	-2.384731
C	-2.306172	5.437534	-0.287626
C	-2.720773	5.665945	-1.593321
H	0.509119	-3.937554	2.789698
H	-2.337602	-3.416956	3.890976
H	-0.777208	-3.264184	4.813883
H	-1.839534	-5.840019	3.439826
H	-0.274413	-5.694568	4.353567
H	-2.260157	-4.384417	1.513226
H	-0.713789	-4.671220	0.708906
H	-1.998010	-0.589594	0.780265
H	-2.883799	1.651803	1.037188
H	-3.360023	1.032133	-0.526702
H	3.832167	-0.431704	-2.211264
H	4.892700	0.891324	-0.439387
H	-3.410571	2.475596	-2.493904
H	-1.963811	3.974685	1.240850
H	-3.446568	4.766761	-3.401927
H	-1.997213	6.266471	0.335949
H	-2.737619	6.672590	-1.990335

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	1.332480
F2	C21	1.334578
F3	C21	1.338695
F4	C21	1.338817
F5	C23	1.330300
O6	C13	1.426298
O6	N8	1.365913
O7	C18	1.212990
N8	C14	1.273848
N9	C18	1.368842
N9	H37	1.012202
N9	C14	1.378850
C10	C12	1.497033
C10	H30	1.084292
C10	C11	1.497342
C10	C13	1.498061
C11	C12	1.496911
C11	H31	1.083398
C11	H32	1.082175
C12	H34	1.082105
C12	H33	1.083316
C13	H35	1.091274
C13	H36	1.093856
C14	C15	1.483752
C15	C16	1.395011
C15	C17	1.379766
C16	C20	1.387432
C16	C21	1.499418
C17	C23	1.382294
C18	C19	1.512553
C19	C22	1.498313
C19	H38	1.093407
C19	H39	1.093985
C20	H40	1.080367
C20	C24	1.385939
C22	C26	1.392116
C22	C25	1.391258
C23	C24	1.376200
C24	H41	1.081537
C25	C27	1.388456
C25	H42	1.083522
C26	H43	1.083670
C26	C28	1.387826
C27	C29	1.388386
C27	H44	1.082335
C28	C29	1.388850
C28	H45	1.082330
C29	H46	1.082238

Solvation input


CPCM Dielectric	-0.04172324Eh
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	-1531.66073246	Eh
Nuclear Repulsion	2861.41625876	Eh
Electronic Energy	-4393.07699123	Eh
One Electron Energy	-7793.73252942	Eh
Two Electron Energy	3400.65553820	Eh
Potential Energy	-3057.45295996	Eh
Kinetic Energy	1525.79222750	Eh
Virial Ratio	2.00384620
Dispersion correction	-0.021544572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.58797	26.62061	-0.96736
y	-0.84202	0.32144	-0.52058
z	16.74523	-15.84806	0.89717
μ [Debye]			3.60515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66073246	Eh
Final Single Point Energy	-1531.68227704
CPCM Dielectric	-0.04172324	Eh
Nuclear Repulsion	2861.41625876	Eh
Dispersion correction	-0.021544572	Eh

Report data

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