cyflufenamid_CONF36_octanol

Title:	cyflufenamid_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402287
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_CONF36_octanol
F	2.452746	1.061654	2.132571
F	0.606436	-2.662268	-1.279698
F	-0.005607	-0.690490	-1.876101
F	1.513376	-1.722205	-2.985580
F	5.038773	0.669441	1.531205
O	-1.422844	-0.660068	1.777326
O	1.258455	2.277105	-0.818485
N	-0.146717	-0.934449	1.375149
N	-0.305926	1.195885	0.425702
C	-2.451393	-2.832582	1.371629
C	-1.507629	-3.922560	0.967303
C	-2.668201	-4.234031	1.857907
C	-2.033829	-1.798680	2.371190
C	0.363802	0.026823	0.715264
C	1.766238	-0.178108	0.270881
C	2.117037	-0.905241	-0.866711
C	2.772398	0.344403	1.056572
C	0.132010	2.215161	-0.375199
C	-0.893618	3.300513	-0.632934
C	3.454593	-1.104637	-1.178496
C	1.058286	-1.493722	-1.751647
C	-2.322725	2.836507	-0.677858
C	4.103748	0.146678	0.742118
C	4.452676	-0.580783	-0.373146
C	-2.738614	1.944943	-1.666848
C	-3.247973	3.270734	0.265425
C	-4.050599	1.501269	-1.710498
C	-4.565292	2.830890	0.220544
C	-4.969076	1.944177	-0.765855
H	-3.139640	-2.476737	0.611248
H	-0.516743	-3.924141	1.403540
H	-1.545226	-4.269608	-0.057214
H	-2.467603	-4.444879	2.901885
H	-3.501302	-4.789642	1.447116
H	-1.369023	-2.229129	3.127399
H	-2.905305	-1.392304	2.888202
H	-1.263096	1.239389	0.751714
H	-0.611438	3.780627	-1.571320
H	-0.764428	4.053686	0.150503
H	3.744605	-1.669644	-2.052723
H	5.496048	-0.734865	-0.613881
H	-2.029772	1.597349	-2.410028
H	-2.937482	3.960694	1.041289
H	-4.358776	0.809744	-2.484278
H	-5.274171	3.181498	0.959816
H	-5.994070	1.597879	-0.800725

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	1.332066
F2	C21	1.338807
F3	C21	1.338857
F4	C21	1.334879
F5	C23	1.330493
O6	C13	1.422116
O6	N8	1.365845
O7	C18	1.212113
N8	C14	1.272840
N9	C14	1.378074
N9	C18	1.368267
N9	H37	1.012102
C10	C11	1.497405
C10	H30	1.085582
C10	C13	1.497476
C10	C12	1.499177
C11	H32	1.082354
C11	C12	1.495700
C11	H31	1.082664
C12	H33	1.083783
C12	H34	1.082363
C13	H35	1.095037
C13	H36	1.091748
C14	C15	1.485362
C15	C17	1.379379
C15	C16	1.394954
C16	C20	1.387813
C16	C21	1.500125
C17	C23	1.382197
C18	C19	1.515364
C19	H39	1.094410
C19	H38	1.091194
C19	C22	1.503219
C20	C24	1.385345
C20	H40	1.080561
C22	C26	1.390834
C22	C25	1.394974
C23	C24	1.376504
C24	H41	1.081813
C25	C27	1.385661
C25	H42	1.084249
C26	H43	1.083704
C26	C28	1.389535
C27	H44	1.082550
C27	C29	1.390006
C28	H45	1.082570
C28	C29	1.386465
C29	H46	1.082474

Solvation input


CPCM Dielectric	-0.02869926Eh
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	-1531.67084721	Eh
Nuclear Repulsion	2958.08353309	Eh
Electronic Energy	-4489.75438030	Eh
One Electron Energy	-7986.47915601	Eh
Two Electron Energy	3496.72477571	Eh
Potential Energy	-3057.46545051	Eh
Kinetic Energy	1525.79460330	Eh
Virial Ratio	2.00385127
Dispersion correction	-0.024302669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.76990	35.45629	-1.31362
y	-2.23427	2.19198	-0.04229
z	7.37028	-7.24393	0.12635
μ [Debye]			3.35608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67084721	Eh
Final Single Point Energy	-1531.69514988
CPCM Dielectric	-0.02869926	Eh
Nuclear Repulsion	2958.08353309	Eh
Dispersion correction	-0.024302669	Eh

Report data

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