cyflufenamid_CONF421_octanol

Title:	cyflufenamid_CONF421_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402262
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_CONF421_octanol
F	1.111092	0.723651	2.088695
F	0.247001	-1.490652	-2.354768
F	2.201249	-1.607113	-3.234598
F	1.629867	-3.019035	-1.728551
F	3.578001	1.728551	1.810613
O	-1.372706	-2.688851	0.895949
O	-0.304383	1.544662	-0.873314
N	-0.102441	-2.254510	0.652729
N	-1.153769	-0.185587	0.327164
C	-0.736927	-4.168528	2.724538
C	-1.531068	-3.766870	3.928704
C	-1.273567	-5.215088	3.651714
C	-1.347705	-4.034238	1.363381
C	-0.055996	-1.020610	0.346410
C	1.298303	-0.474145	0.083773
C	2.072040	-0.810278	-1.028510
C	1.835403	0.384873	1.022341
C	-1.219983	1.055245	-0.251504
C	-2.550044	1.742195	-0.027410
C	3.350993	-0.290055	-1.167959
C	1.535140	-1.732899	-2.083941
C	-2.602292	3.117014	-0.622014
C	3.107520	0.905323	0.876813
C	3.873436	0.570724	-0.216454
C	-1.969959	4.183090	0.013505
C	-3.270553	3.351812	-1.818694
C	-2.007519	5.456556	-0.534137
C	-3.312075	4.626462	-2.369263
C	-2.680151	5.682183	-1.728591
H	0.332319	-3.992144	2.770096
H	-2.535427	-3.390504	3.773712
H	-1.004402	-3.300482	4.751476
H	-2.102544	-5.822615	3.308117
H	-0.568347	-5.743443	4.280206
H	-2.396515	-4.337131	1.379087
H	-0.828415	-4.663968	0.634399
H	-1.995199	-0.543215	0.760905
H	-2.735778	1.779094	1.050522
H	-3.338110	1.108787	-0.445544
H	3.961947	-0.539112	-2.023525
H	4.868414	0.980416	-0.327743
H	-1.447763	4.017752	0.948951
H	-3.767363	2.532311	-2.324796
H	-1.513118	6.275436	-0.027039
H	-3.838348	4.793018	-3.300625
H	-2.712376	6.676333	-2.155902

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	1.332857
F2	C21	1.338407
F3	C21	1.335490
F4	C21	1.337692
F5	C23	1.330804
O6	C13	1.424494
O6	N8	1.364324
O7	C18	1.210165
N8	C14	1.272202
N9	C14	1.379398
N9	H37	1.011945
N9	C18	1.370732
C10	H30	1.084654
C10	C13	1.497943
C10	C11	1.497333
C10	C12	1.497640
C11	C12	1.496785
C11	H31	1.083702
C11	H32	1.082520
C12	H33	1.083675
C12	H34	1.082357
C13	H35	1.091784
C13	H36	1.094366
C14	C15	1.483822
C15	C16	1.396004
C15	C17	1.381050
C16	C20	1.387732
C16	C21	1.501141
C17	C23	1.382146
C18	C19	1.513665
C19	H38	1.094439
C19	H39	1.094116
C19	C22	1.498803
C20	C24	1.385370
C20	H40	1.080411
C22	C25	1.392928
C22	C26	1.390592
C23	C24	1.376160
C24	H41	1.081764
C25	H42	1.084013
C25	C27	1.386737
C26	C28	1.389094
C26	H43	1.083763
C27	C29	1.389267
C27	H44	1.082657
C28	C29	1.387204
C28	H45	1.082654
C29	H46	1.082574

Solvation input


CPCM Dielectric	-0.03469819Eh
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	-1531.67264113	Eh
Nuclear Repulsion	2860.21178116	Eh
Electronic Energy	-4391.88442228	Eh
One Electron Energy	-7791.06800905	Eh
Two Electron Energy	3399.18358677	Eh
Potential Energy	-3057.45948332	Eh
Kinetic Energy	1525.78684219	Eh
Virial Ratio	2.00385755
Dispersion correction	-0.021560175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.72658	27.79589	-0.93069
y	-0.23136	-0.16162	-0.39298
z	15.74150	-14.80069	0.94082
μ [Debye]			3.50893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67264113	Eh
Final Single Point Energy	-1531.6942013
CPCM Dielectric	-0.03469819	Eh
Nuclear Repulsion	2860.21178116	Eh
Dispersion correction	-0.021560175	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License