cyflufenamid_CONF396_octanol

Title:	cyflufenamid_CONF396_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402272
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_CONF396_octanol
F	1.009226	0.705267	2.055443
F	0.243334	-1.278598	-2.499225
F	2.224249	-1.706309	-3.210658
F	1.312119	-2.991893	-1.756886
F	3.539802	1.579334	1.892868
O	-1.547385	-2.568242	0.884762
O	-0.206025	1.626976	-0.911932
N	-0.253477	-2.175515	0.702091
N	-1.242054	-0.158382	0.040320
C	-1.231721	-3.825951	2.949947
C	-0.771006	-5.102207	3.587546
C	0.196858	-3.983075	3.370911
C	-1.600389	-3.852133	1.498396
C	-0.160030	-0.983616	0.267195
C	1.226600	-0.493947	0.059069
C	2.024306	-0.859933	-1.025862
C	1.765159	0.330201	1.025000
C	-1.223801	1.069302	-0.566239
C	-2.603019	1.649437	-0.797609
C	3.334269	-0.410036	-1.107626
C	1.454227	-1.712705	-2.121084
C	-2.593004	3.148981	-0.827053
C	3.067468	0.783650	0.936736
C	3.860910	0.412819	-0.124797
C	-2.858840	3.875716	0.329746
C	-2.296625	3.837648	-1.999382
C	-2.834528	5.263440	0.315501
C	-2.271574	5.225085	-2.016982
C	-2.540570	5.942400	-0.859087
H	-1.851644	-3.180963	3.564737
H	-0.681393	-5.980476	2.958884
H	-1.102132	-5.312514	4.596297
H	0.943545	-4.099656	2.595625
H	0.534953	-3.422741	4.233440
H	-2.637905	-4.166177	1.369541
H	-0.967827	-4.555407	0.946360
H	-2.144966	-0.533191	0.299508
H	-3.303844	1.282834	-0.044939
H	-2.947669	1.249395	-1.757080
H	3.966651	-0.684464	-1.939369
H	4.880481	0.768767	-0.188517
H	-3.091042	3.352320	1.250098
H	-2.092625	3.285919	-2.909373
H	-3.047934	5.814570	1.222649
H	-2.043370	5.747146	-2.937609
H	-2.524194	7.024701	-0.872823

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	1.331887
F2	C21	1.340784
F3	C21	1.334221
F4	C21	1.337594
F5	C23	1.330564
O6	C13	1.423985
O6	N8	1.364478
O7	C18	1.210938
N8	C14	1.272199
N9	H37	1.011390
N9	C18	1.369473
N9	C14	1.379587
C10	C13	1.497866
C10	H30	1.085486
C10	C12	1.497577
C10	C11	1.499207
C11	C12	1.495375
C11	H31	1.083791
C11	H32	1.082336
C12	H34	1.082700
C12	H33	1.082682
C13	H36	1.095204
C13	H35	1.091635
C14	C15	1.485205
C15	C16	1.395477
C15	C17	1.379235
C16	C20	1.387478
C16	C21	1.500574
C17	C23	1.381816
C18	C19	1.514045
C19	C22	1.499866
C19	H38	1.091818
C19	H39	1.095172
C20	C24	1.385783
C20	H40	1.080284
C22	C25	1.391760
C22	C26	1.391567
C23	C24	1.376197
C24	H41	1.081797
C25	C27	1.388010
C25	H42	1.083932
C26	C28	1.387775
C26	H43	1.083561
C27	C29	1.388184
C27	H44	1.082684
C28	C29	1.388388
C28	H45	1.082672
C29	H46	1.082512

Solvation input


CPCM Dielectric	-0.03356266Eh
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	-1531.67164593	Eh
Nuclear Repulsion	2873.12622209	Eh
Electronic Energy	-4404.79786802	Eh
One Electron Energy	-7816.95482733	Eh
Two Electron Energy	3412.15695931	Eh
Potential Energy	-3057.46468931	Eh
Kinetic Energy	1525.79304338	Eh
Virial Ratio	2.00385282
Dispersion correction	-0.021909601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.24467	24.20843	-1.03624
y	0.12448	-0.68533	-0.56086
z	15.15045	-14.70707	0.44338
μ [Debye]			3.19997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67164593	Eh
Final Single Point Energy	-1531.69355553
CPCM Dielectric	-0.03356266	Eh
Nuclear Repulsion	2873.12622209	Eh
Dispersion correction	-0.021909601	Eh

Report data

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