cyflufenamid_CONF369_octanol

Title:	cyflufenamid_CONF369_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402279
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_CONF369_octanol
F	2.294296	0.956299	2.160038
F	-0.525206	-1.088723	-1.502605
F	0.921613	-1.584367	-3.009204
F	0.736080	-2.813427	-1.258762
F	4.588360	1.535366	0.916421
O	-0.787932	-1.962333	2.425030
O	0.032583	1.979776	-0.122888
N	0.340647	-1.715314	1.696126
N	-0.768916	0.272535	1.144674
C	-1.011692	-4.314644	1.847162
C	-1.711854	-5.586728	2.214003
C	-2.411591	-4.562232	1.376704
C	-0.768561	-3.297682	2.919371
C	0.302252	-0.593280	1.097166
C	1.519826	-0.258184	0.312604
C	1.746938	-0.710002	-0.988630
C	2.497384	0.496421	0.926496
C	-0.880631	1.467901	0.485087
C	-2.247010	2.106551	0.606804
C	2.940031	-0.412174	-1.630844
C	0.719812	-1.546968	-1.690636
C	-2.535477	3.018652	-0.549333
C	3.681551	0.798499	0.280657
C	3.913183	0.344043	-0.997429
C	-2.560334	4.398939	-0.391177
C	-2.766354	2.482284	-1.814623
C	-2.815526	5.230962	-1.474607
C	-3.016778	3.309295	-2.898332
C	-3.041884	4.688726	-2.730973
H	-0.228023	-4.396903	1.101717
H	-2.035440	-5.712762	3.240586
H	-1.380756	-6.501210	1.739124
H	-3.210386	-3.991171	1.835305
H	-2.564933	-4.775636	0.326553
H	0.179692	-3.482108	3.433273
H	-1.564954	-3.328757	3.665692
H	-1.586641	-0.062768	1.636405
H	-2.264463	2.661581	1.550193
H	-3.016290	1.335049	0.691542
H	3.134535	-0.761955	-2.634359
H	4.843179	0.579865	-1.497381
H	-2.378965	4.830172	0.586290
H	-2.747733	1.406986	-1.953868
H	-2.833477	6.304436	-1.335156
H	-3.193028	2.877870	-3.875498
H	-3.238544	5.335764	-3.576218

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	1.332050
F2	C21	1.339931
F3	C21	1.334445
F4	C21	1.338170
F5	C23	1.330215
O6	C13	1.424045
O6	N8	1.366020
O7	C18	1.210624
N8	C14	1.272473
N9	C18	1.369830
N9	C14	1.378149
N9	H37	1.011386
C10	C11	1.497664
C10	C12	1.497447
C10	H30	1.084708
C10	C13	1.497650
C11	H32	1.082318
C11	H31	1.083727
C11	C12	1.496761
C12	H34	1.082530
C12	H33	1.083743
C13	H35	1.094208
C13	H36	1.091880
C14	C15	1.486712
C15	C17	1.379098
C15	C16	1.396041
C16	C21	1.499437
C16	C20	1.387304
C17	C23	1.382248
C18	C19	1.513169
C19	C22	1.500598
C19	H38	1.094690
C19	H39	1.092789
C20	C24	1.385678
C20	H40	1.080380
C22	C25	1.389541
C22	C26	1.393540
C23	C24	1.376113
C24	H41	1.081876
C25	C27	1.389678
C25	H42	1.083650
C26	C28	1.386032
C26	H43	1.084436
C27	H44	1.082643
C27	C29	1.386980
C28	C29	1.389773
C28	H45	1.082610
C29	H46	1.082484

Solvation input


CPCM Dielectric	-0.03392244Eh
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	-1531.67143887	Eh
Nuclear Repulsion	2891.53149316	Eh
Electronic Energy	-4423.20293203	Eh
One Electron Energy	-7853.55800262	Eh
Two Electron Energy	3430.35507059	Eh
Potential Energy	-3057.46499518	Eh
Kinetic Energy	1525.79355631	Eh
Virial Ratio	2.00385234
Dispersion correction	-0.022335361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.26984	29.18570	-1.08414
y	-4.44592	3.86533	-0.58060
z	7.36303	-7.03073	0.33231
μ [Debye]			3.23805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67143887	Eh
Final Single Point Energy	-1531.69377423
CPCM Dielectric	-0.03392244	Eh
Nuclear Repulsion	2891.53149316	Eh
Dispersion correction	-0.022335361	Eh

Report data

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