cyflufenamid_CONF402_octanol

Title:	cyflufenamid_CONF402_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402268
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_CONF402_octanol
F	1.545929	0.452068	2.282061
F	0.757466	-2.714030	-1.880622
F	-0.310583	-0.881995	-2.232488
F	1.454030	-1.334703	-3.370002
F	4.033043	1.230952	1.666998
O	-1.424947	-2.454327	1.427050
O	-0.212617	1.807030	-0.336461
N	-0.169515	-2.097691	1.026612
N	-1.196226	-0.049887	0.531517
C	-0.817424	-3.841853	3.338947
C	-0.297338	-5.165686	3.813461
C	0.655783	-4.056786	3.500874
C	-1.426667	-3.769248	1.972359
C	-0.115001	-0.903535	0.591254
C	1.233571	-0.460919	0.148628
C	1.755854	-0.716701	-1.120827
C	2.027672	0.191241	1.067998
C	-1.208777	1.225573	0.029920
C	-2.594063	1.837117	-0.006244
C	3.048300	-0.322840	-1.433332
C	0.917284	-1.413548	-2.151072
C	-2.632844	3.101858	-0.809619
C	3.311696	0.593123	0.749133
C	3.831024	0.336094	-0.498325
C	-2.706088	4.343782	-0.189767
C	-2.569096	3.047825	-2.200212
C	-2.715888	5.512041	-0.942028
C	-2.575489	4.211377	-2.954085
C	-2.647505	5.448794	-2.325979
H	-1.303373	-3.223191	4.086898
H	-0.343526	-6.004020	3.128142
H	-0.460360	-5.432641	4.849624
H	1.256781	-4.141130	2.604266
H	1.151889	-3.559128	4.324500
H	-2.483040	-4.042336	2.007386
H	-0.927993	-4.459284	1.283479
H	-2.082721	-0.437256	0.827501
H	-2.903603	2.023752	1.026910
H	-3.298147	1.100828	-0.403907
H	3.469362	-0.516819	-2.408966
H	4.837711	0.649119	-0.740835
H	-2.758307	4.400881	0.891187
H	-2.514273	2.086504	-2.698661
H	-2.775028	6.471532	-0.444024
H	-2.522183	4.153328	-4.033879
H	-2.649526	6.357796	-2.913790

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	1.331937
F2	C21	1.337886
F3	C21	1.340461
F4	C21	1.334205
F5	C23	1.330279
O6	C13	1.423510
O6	N8	1.365155
O7	C18	1.210232
N8	C14	1.272209
N9	H37	1.011699
N9	C18	1.370604
N9	C14	1.378888
C10	H30	1.085504
C10	C13	1.498002
C10	C12	1.497583
C10	C11	1.499395
C11	H32	1.082347
C11	C12	1.495262
C11	H31	1.083789
C12	H34	1.082656
C12	H33	1.082690
C13	H36	1.095163
C13	H35	1.091663
C14	C15	1.486766
C15	C16	1.396324
C15	C17	1.378822
C16	C20	1.386796
C16	C21	1.500067
C17	C23	1.382715
C18	C19	1.514698
C19	H38	1.094557
C19	H39	1.093614
C19	C22	1.498828
C20	H40	1.080177
C20	C24	1.386034
C22	C26	1.393102
C22	C25	1.389948
C23	C24	1.375470
C24	H41	1.081765
C25	C27	1.389540
C25	H42	1.083720
C26	C28	1.386441
C26	H43	1.084249
C27	H44	1.082649
C27	C29	1.387082
C28	H45	1.082666
C28	C29	1.389570
C29	H46	1.082502

Solvation input


CPCM Dielectric	-0.03391411Eh
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	-1531.67124824	Eh
Nuclear Repulsion	2877.17597810	Eh
Electronic Energy	-4408.84722634	Eh
One Electron Energy	-7825.04296979	Eh
Two Electron Energy	3416.19574346	Eh
Potential Energy	-3057.45999578	Eh
Kinetic Energy	1525.78874754	Eh
Virial Ratio	2.00385538
Dispersion correction	-0.022038768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.64525	21.61925	-1.02600
y	-1.40436	0.85063	-0.55373
z	14.24023	-13.85213	0.38810
μ [Debye]			3.12332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67124824	Eh
Final Single Point Energy	-1531.69328701
CPCM Dielectric	-0.03391411	Eh
Nuclear Repulsion	2877.1759781	Eh
Dispersion correction	-0.022038768	Eh

Report data

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