cyflufenamid_CONF298_octanol

Title:	cyflufenamid_CONF298_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402299
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_CONF298_octanol
F	1.320970	1.665178	1.533625
F	3.174681	-2.304585	-2.436252
F	1.909744	-3.104416	-0.901570
F	1.146299	-1.629304	-2.273916
F	3.934197	2.137826	1.820276
O	-1.408652	-1.724694	0.517956
O	0.750586	1.670008	-1.840768
N	-0.068407	-1.503273	0.597923
N	-0.621511	0.505954	-0.460909
C	-2.961393	-3.502726	0.474773
C	-3.951065	-4.313966	1.251654
C	-4.331804	-2.959209	0.744005
C	-1.778511	-2.929690	1.186382
C	0.277126	-0.405918	0.052660
C	1.731177	-0.118011	0.066092
C	2.668220	-0.883259	-0.634242
C	2.191386	0.906424	0.869375
C	-0.344861	1.508731	-1.347154
C	-1.540493	2.374897	-1.693761
C	4.023739	-0.627406	-0.489235
C	2.221170	-1.980898	-1.557799
C	-2.428631	2.687973	-0.520134
C	3.544002	1.155286	1.012826
C	4.467898	0.389611	0.341134
C	-2.000178	3.592543	0.449967
C	-3.662493	2.064698	-0.358533
C	-2.788455	3.867634	1.556227
C	-4.452254	2.335789	0.752527
C	-4.017266	3.237500	1.711833
H	-2.759466	-3.830177	-0.540169
H	-3.789230	-4.430834	2.316447
H	-4.376246	-5.184655	0.769569
H	-4.429418	-2.154559	1.463153
H	-5.022172	-2.898883	-0.087702
H	-0.936887	-3.626311	1.168405
H	-2.015409	-2.713525	2.234373
H	-1.582228	0.392893	-0.163352
H	-2.105934	1.852633	-2.471651
H	-1.154300	3.289463	-2.144400
H	4.760887	-1.212564	-1.019569
H	5.524887	0.587526	0.458740
H	-1.042103	4.086895	0.336337
H	-4.010569	1.360213	-1.105243
H	-2.443767	4.574822	2.299894
H	-5.409052	1.841837	0.864597
H	-4.632956	3.451773	2.576008

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	1.332126
F2	C21	1.336277
F3	C21	1.337877
F4	C21	1.338577
F5	C23	1.330268
O6	N8	1.360764
O6	C13	1.426746
O7	C18	1.212299
N8	C14	1.273143
N9	C18	1.366575
N9	C14	1.379425
N9	H37	1.012077
C10	H30	1.085406
C10	C12	1.498640
C10	C13	1.494646
C10	C11	1.497032
C11	H32	1.082259
C11	H31	1.083343
C11	C12	1.496007
C12	H34	1.082582
C12	H33	1.083588
C13	H36	1.095962
C13	H35	1.092673
C14	C15	1.482341
C15	C16	1.397899
C15	C17	1.380769
C16	C20	1.387054
C16	C21	1.502539
C17	C23	1.382780
C18	C19	1.516547
C19	H38	1.094347
C19	C22	1.504728
C19	H39	1.090253
C20	C24	1.386042
C20	H40	1.080301
C22	C26	1.391762
C22	C25	1.393885
C23	C24	1.375141
C24	H41	1.081770
C25	C27	1.385953
C25	H42	1.084068
C26	H43	1.083989
C26	C28	1.389844
C27	C29	1.389697
C27	H44	1.082573
C28	C29	1.386566
C28	H45	1.082594
C29	H46	1.082490

Solvation input


CPCM Dielectric	-0.02996138Eh
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	-1531.67075018	Eh
Nuclear Repulsion	2906.04424766	Eh
Electronic Energy	-4437.71499784	Eh
One Electron Energy	-7882.30555008	Eh
Two Electron Energy	3444.59055224	Eh
Potential Energy	-3057.45736204	Eh
Kinetic Energy	1525.78661186	Eh
Virial Ratio	2.00385646
Dispersion correction	-0.022821215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.01547	42.71921	-1.29625
y	-1.22431	1.14319	-0.08112
z	8.83715	-8.15891	0.67824
μ [Debye]			3.72429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67075018	Eh
Final Single Point Energy	-1531.69357139
CPCM Dielectric	-0.02996138	Eh
Nuclear Repulsion	2906.04424766	Eh
Dispersion correction	-0.022821215	Eh

Report data

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