cyflufenamid_CONF383_octanol

Title:	cyflufenamid_CONF383_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402275
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_CONF383_octanol
F	1.796026	1.021234	2.125074
F	-0.479820	-1.509469	-1.583088
F	1.105241	-1.873138	-2.983577
F	0.953500	-3.068014	-1.205847
F	4.188010	1.669206	1.099506
O	-1.167447	-1.982697	2.248674
O	-0.217492	1.776453	-0.518713
N	0.028176	-1.742885	1.633425
N	-1.076445	0.162433	0.831111
C	-1.192376	-4.410781	1.988309
C	0.072809	-5.008848	1.455649
C	-0.707929	-5.731628	2.506719
C	-1.146158	-3.237650	2.918643
C	0.016717	-0.669430	0.951405
C	1.301220	-0.333212	0.283859
C	1.697331	-0.854210	-0.947970
C	2.162727	0.513037	0.949635
C	-1.159600	1.302728	0.074329
C	-2.550874	1.903119	0.049935
C	2.931018	-0.511351	-1.483288
C	0.817786	-1.822788	-1.681364
C	-2.596099	3.186690	-0.721947
C	3.391794	0.851151	0.416007
C	3.781170	0.346735	-0.804348
C	-2.582806	4.413095	-0.066602
C	-2.611159	3.169962	-2.114457
C	-2.580291	5.601441	-0.786103
C	-2.605962	4.354274	-2.836271
C	-2.587288	5.574947	-2.173328
H	-2.058305	-4.440393	1.334483
H	1.010556	-4.549968	1.742708
H	0.059827	-5.405895	0.448769
H	-0.302093	-5.763304	3.511202
H	-1.256854	-6.620509	2.223781
H	-0.271778	-3.294551	3.576062
H	-2.035173	-3.215284	3.551861
H	-1.919488	-0.141090	1.300585
H	-2.888985	2.052238	1.079303
H	-3.227483	1.160963	-0.385681
H	3.251928	-0.903859	-2.437617
H	4.741838	0.618322	-1.221256
H	-2.576093	4.441911	1.016839
H	-2.627126	2.222323	-2.640475
H	-2.570102	6.547990	-0.260648
H	-2.611901	4.324945	-3.918582
H	-2.577296	6.499697	-2.736137

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	1.332063
F2	C21	1.338510
F3	C21	1.334513
F4	C21	1.339822
F5	C23	1.330543
O6	C13	1.422750
O6	N8	1.365853
O7	C18	1.209827
N8	C14	1.271844
N9	H37	1.011560
N9	C18	1.371097
N9	C14	1.378938
C10	C12	1.499358
C10	H30	1.085448
C10	C13	1.497963
C10	C11	1.497366
C11	C12	1.495564
C11	H32	1.082415
C11	H31	1.082748
C12	H33	1.083832
C12	H34	1.082350
C13	H36	1.091702
C13	H35	1.095435
C14	C15	1.486139
C15	C16	1.394900
C15	C17	1.378981
C16	C20	1.387841
C16	C21	1.499870
C17	C23	1.381914
C18	C19	1.515489
C19	H38	1.093688
C19	H39	1.094695
C19	C22	1.498466
C20	C24	1.385651
C20	H40	1.080643
C22	C26	1.392692
C22	C25	1.390584
C23	C24	1.376705
C24	H41	1.081876
C25	C27	1.389192
C25	H42	1.083845
C26	C28	1.386953
C26	H43	1.083960
C27	H44	1.082664
C27	C29	1.387496
C28	C29	1.389203
C28	H45	1.082725
C29	H46	1.082597

Solvation input


CPCM Dielectric	-0.03381144Eh
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	-1531.67122456	Eh
Nuclear Repulsion	2886.94704075	Eh
Electronic Energy	-4418.61826531	Eh
One Electron Energy	-7844.59952559	Eh
Two Electron Energy	3425.98126028	Eh
Potential Energy	-3057.46028352	Eh
Kinetic Energy	1525.78905897	Eh
Virial Ratio	2.00385516
Dispersion correction	-0.022444412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.20104	23.12115	-1.07989
y	-2.60418	2.10240	-0.50178
z	8.31973	-7.99117	0.32856
μ [Debye]			3.13982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67122456	Eh
Final Single Point Energy	-1531.69366897
CPCM Dielectric	-0.03381144	Eh
Nuclear Repulsion	2886.94704075	Eh
Dispersion correction	-0.022444412	Eh

Report data

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