cyflufenamid_CONF466_octanol

Title:	cyflufenamid_CONF466_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402249
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_CONF466_octanol
F	1.872119	0.282351	2.403881
F	0.678409	-2.201938	-1.869521
F	0.317790	-0.236661	-2.670657
F	2.039252	-1.357369	-3.295589
F	4.250136	1.336318	1.851051
O	-0.852437	-2.566085	1.652257
O	-0.189351	1.701242	-0.064035
N	0.364282	-2.069923	1.293400
N	-0.910100	-0.435952	0.189545
C	-2.034681	-4.331372	2.681493
C	-2.285097	-5.070536	3.960553
C	-2.948411	-3.752133	3.718542
C	-0.685808	-3.728004	2.462576
C	0.278425	-1.011174	0.595046
C	1.572262	-0.411674	0.181192
C	2.076408	-0.450574	-1.123661
C	2.333161	0.198489	1.158311
C	-1.086883	0.889878	-0.110050
C	-2.512093	1.237407	-0.481107
C	3.307632	0.120002	-1.411359
C	1.280411	-1.065425	-2.237167
C	-2.634346	2.616510	-1.055799
C	3.564316	0.758767	0.867200
C	4.059517	0.724549	-0.415505
C	-3.171944	3.658234	-0.308501
C	-2.193533	2.877144	-2.351413
C	-3.274619	4.936066	-0.844516
C	-2.292814	4.151170	-2.889005
C	-2.835258	5.185862	-2.136267
H	-2.504353	-4.739474	1.792083
H	-1.484641	-5.111260	4.689649
H	-2.888017	-5.968178	3.913377
H	-2.598597	-2.895352	4.282320
H	-4.010299	-3.743399	3.508268
H	-0.019700	-4.434982	1.958388
H	-0.224022	-3.451176	3.417039
H	-1.737356	-1.017487	0.239704
H	-3.120777	1.142408	0.424134
H	-2.892373	0.486698	-1.180479
H	3.708995	0.099143	-2.414657
H	5.022569	1.163848	-0.639807
H	-3.516009	3.471067	0.702092
H	-1.768878	2.075911	-2.945675
H	-3.697044	5.736284	-0.250012
H	-1.946758	4.337873	-3.897776
H	-2.914706	6.180644	-2.555844

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	1.330803
F2	C21	1.337622
F3	C21	1.342163
F4	C21	1.334664
F5	C23	1.331119
O6	C13	1.426337
O6	N8	1.362116
O7	C18	1.210782
N8	C14	1.271227
N9	C18	1.370706
N9	C14	1.381269
N9	H37	1.012448
C10	H30	1.085444
C10	C11	1.498354
C10	C12	1.498630
C10	C13	1.493799
C11	H31	1.083499
C11	C12	1.495574
C11	H32	1.082358
C12	H34	1.082542
C12	H33	1.083646
C13	H36	1.095847
C13	H35	1.094405
C14	C15	1.484820
C15	C17	1.380590
C15	C16	1.399399
C16	C21	1.500516
C16	C20	1.387170
C17	C23	1.383618
C18	C19	1.513170
C19	C22	1.499047
C19	H38	1.094980
C19	H39	1.094211
C20	H40	1.080803
C20	C24	1.386554
C22	C25	1.390200
C22	C26	1.393148
C23	C24	1.375401
C24	H41	1.082019
C25	C27	1.389499
C25	H42	1.083841
C26	H43	1.084183
C26	C28	1.386364
C27	C29	1.387104
C27	H44	1.082694
C28	C29	1.389765
C28	H45	1.082696
C29	H46	1.082566

Solvation input


CPCM Dielectric	-0.03464711Eh
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	-1531.67123452	Eh
Nuclear Repulsion	2855.53655482	Eh
Electronic Energy	-4387.20778934	Eh
One Electron Energy	-7781.42933795	Eh
Two Electron Energy	3394.22154861	Eh
Potential Energy	-3057.43605164	Eh
Kinetic Energy	1525.76481712	Eh
Virial Ratio	2.00387112
Dispersion correction	-0.021688682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.69795	32.62950	-1.06845
y	-4.08435	3.14005	-0.94430
z	13.91846	-14.16243	-0.24397
μ [Debye]			3.67710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67123452	Eh
Final Single Point Energy	-1531.6929232
CPCM Dielectric	-0.03464711	Eh
Nuclear Repulsion	2855.53655482	Eh
Dispersion correction	-0.021688682	Eh

Report data

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