cyflufenamid_CONF173_octanol

Title:	cyflufenamid_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402335
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_CONF173_octanol
F	2.257848	-0.473258	2.419592
F	-0.095378	-0.927858	-2.039439
F	0.573745	1.073018	-2.463345
F	1.487981	-0.603026	-3.446695
F	4.838800	-0.495814	1.770141
O	-1.494326	-1.568941	1.406969
O	0.899595	2.329966	0.526658
N	-0.179795	-1.547486	1.048156
N	-0.643448	0.671285	0.448339
C	-1.277147	-3.145474	3.248494
C	-1.974248	-2.617803	4.463897
C	-2.020676	-4.081058	4.151125
C	-1.845347	-2.862292	1.891695
C	0.193623	-0.416826	0.602453
C	1.610147	-0.346440	0.164486
C	2.006213	-0.276067	-1.175722
C	2.592574	-0.414729	1.133097
C	-0.255994	1.983453	0.409095
C	-1.400094	2.968154	0.257782
C	3.353741	-0.254448	-1.503787
C	0.992126	-0.188279	-2.279049
C	-2.413947	2.580934	-0.785404
C	3.935133	-0.412247	0.797192
C	4.325283	-0.323819	-0.518048
C	-2.157706	2.832134	-2.132029
C	-3.604024	1.947522	-0.436350
C	-3.065409	2.448532	-3.107479
C	-4.512164	1.557702	-1.412688
C	-4.243784	1.804714	-2.751012
H	-0.194117	-3.195414	3.292250
H	-2.879139	-2.038983	4.319989
H	-1.366520	-2.290711	5.297956
H	-2.955810	-4.497527	3.795275
H	-1.440511	-4.758460	4.764482
H	-2.936750	-2.859727	1.923603
H	-1.533888	-3.619588	1.166120
H	-1.635933	0.473013	0.459375
H	-0.959697	3.938539	0.029853
H	-1.880279	3.058017	1.237410
H	3.673784	-0.193356	-2.534099
H	5.376350	-0.316502	-0.773868
H	-1.245228	3.341339	-2.418242
H	-3.827035	1.759823	0.608210
H	-2.852790	2.652407	-4.149285
H	-5.431992	1.064800	-1.124669
H	-4.950955	1.503301	-3.513132

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	1.330615
F2	C21	1.336808
F3	C21	1.341595
F4	C21	1.334648
F5	C23	1.330499
O6	C13	1.425108
O6	N8	1.362791
O7	C18	1.212138
N8	C14	1.271410
N9	C18	1.368739
N9	C14	1.381457
N9	H37	1.012156
C10	H30	1.085063
C10	C13	1.497981
C10	C11	1.497194
C10	C12	1.497630
C11	H32	1.082579
C11	H31	1.083776
C11	C12	1.497029
C12	H33	1.083767
C12	H34	1.082438
C13	H35	1.091872
C13	H36	1.094058
C14	C15	1.484355
C15	C17	1.381316
C15	C16	1.399278
C16	C21	1.501136
C16	C20	1.387057
C17	C23	1.383945
C18	C19	1.517068
C19	C22	1.505349
C19	H39	1.094680
C19	H38	1.089747
C20	H40	1.080603
C20	C24	1.385780
C22	C26	1.392599
C22	C25	1.393614
C23	C24	1.374734
C24	H41	1.081776
C25	C27	1.386571
C25	H42	1.083431
C26	C28	1.389213
C26	H43	1.084468
C27	H44	1.082650
C27	C29	1.389294
C28	H45	1.082585
C28	C29	1.387139
C29	H46	1.082482

Solvation input


CPCM Dielectric	-0.03058670Eh
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	-1531.67013846	Eh
Nuclear Repulsion	2935.38229631	Eh
Electronic Energy	-4467.05243477	Eh
One Electron Energy	-7941.03545530	Eh
Two Electron Energy	3473.98302053	Eh
Potential Energy	-3057.44053461	Eh
Kinetic Energy	1525.77039615	Eh
Virial Ratio	2.00386673
Dispersion correction	-0.023528401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.96181	32.67787	-1.28394
y	-4.28639	3.95751	-0.32888
z	14.99364	-15.38685	-0.39321
μ [Debye]			3.51401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67013846	Eh
Final Single Point Energy	-1531.69366686
CPCM Dielectric	-0.0305867	Eh
Nuclear Repulsion	2935.38229631	Eh
Dispersion correction	-0.023528401	Eh

Report data

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