cyflufenamid_CONF71_octanol

Title:	cyflufenamid_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402237
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_CONF71_octanol
F	1.188535	1.467353	1.629439
F	2.934321	-2.194386	-2.652607
F	1.546550	-3.097649	-1.291616
F	0.947234	-1.408411	-2.486229
F	3.815815	1.685006	2.074364
O	-1.792990	-1.487221	-0.024212
O	0.901805	1.883556	-1.712248
N	-0.445561	-1.448597	0.173203
N	-0.689326	0.764434	-0.547997
C	-2.383336	-3.148042	1.668254
C	-2.424549	-4.601435	2.033361
C	-1.213525	-3.784180	2.352856
C	-2.307740	-2.793117	0.216313
C	0.057475	-0.322350	-0.139698
C	1.526790	-0.202481	0.014279
C	2.433767	-0.983359	-0.706961
C	2.026801	0.693583	0.940767
C	-0.232614	1.817724	-1.288847
C	-1.273642	2.876129	-1.590826
C	3.795346	-0.874899	-0.461739
C	1.959629	-1.922763	-1.779165
C	-2.336666	3.042946	-0.541279
C	3.385115	0.807058	1.171542
C	4.276233	0.018214	0.481446
C	-2.001926	3.538326	0.718549
C	-3.658067	2.689981	-0.793993
C	-2.969218	3.679833	1.700530
C	-4.629995	2.832764	0.188852
C	-4.287499	3.326788	1.437962
H	-2.999353	-2.485707	2.267925
H	-2.350765	-5.327860	1.232360
H	-3.076363	-4.902210	2.843273
H	-0.317120	-3.954462	1.769978
H	-1.029895	-3.522602	3.387083
H	-3.305676	-2.767789	-0.225545
H	-1.719000	-3.532182	-0.337171
H	-1.677440	0.735611	-0.331335
H	-1.727335	2.607417	-2.549837
H	-0.736374	3.811237	-1.755980
H	4.508622	-1.475089	-1.007661
H	5.337744	0.106718	0.669780
H	-0.975537	3.814735	0.931551
H	-3.931866	2.301308	-1.767658
H	-2.695323	4.066210	2.673759
H	-5.654511	2.556317	-0.024472
H	-5.042713	3.437433	2.205361

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	1.332546
F2	C21	1.336677
F3	C21	1.337421
F4	C21	1.337700
F5	C23	1.330933
O6	C13	1.424143
O6	N8	1.362362
O7	C18	1.212645
N8	C14	1.272550
N9	C18	1.366332
N9	C14	1.380405
N9	H37	1.011999
C10	C11	1.499117
C10	C12	1.497267
C10	H30	1.085251
C10	C13	1.496603
C11	H31	1.083854
C11	C12	1.495514
C11	H32	1.082259
C12	H34	1.082483
C12	H33	1.082721
C13	H35	1.091676
C13	H36	1.095069
C14	C15	1.482216
C15	C16	1.397342
C15	C17	1.382506
C16	C20	1.387730
C16	C21	1.502301
C17	C23	1.382444
C18	C19	1.514976
C19	C22	1.503129
C19	H38	1.094416
C19	H39	1.091036
C20	C24	1.385100
C20	H40	1.080288
C22	C26	1.390881
C22	C25	1.394496
C23	C24	1.375717
C24	H41	1.081715
C25	C27	1.385628
C25	H42	1.084088
C26	H43	1.083539
C26	C28	1.389610
C27	H44	1.082349
C27	C29	1.389765
C28	C29	1.386232
C28	H45	1.082388
C29	H46	1.082355

Solvation input


CPCM Dielectric	-0.02931749Eh
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	-1531.67063068	Eh
Nuclear Repulsion	2924.57891141	Eh
Electronic Energy	-4456.24954209	Eh
One Electron Energy	-7919.50147838	Eh
Two Electron Energy	3463.25193628	Eh
Potential Energy	-3057.47125347	Eh
Kinetic Energy	1525.80062278	Eh
Virial Ratio	2.00384717
Dispersion correction	-0.023275668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.85923	34.57236	-1.28687
y	-1.10302	1.09635	-0.00667
z	12.06238	-11.44608	0.61630
μ [Debye]			3.62678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67063068	Eh
Final Single Point Energy	-1531.69390635
CPCM Dielectric	-0.02931749	Eh
Nuclear Repulsion	2924.57891141	Eh
Dispersion correction	-0.023275668	Eh

Report data

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