cyflufenamid_CONF262_octanol

Title:	cyflufenamid_CONF262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402309
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_CONF262_octanol
F	1.872549	1.531901	1.648148
F	2.792265	-2.264825	-2.786375
F	1.596309	-3.014209	-1.173374
F	0.900282	-1.346703	-2.346608
F	4.529320	1.801249	1.555173
O	-1.291501	-1.316248	1.038192
O	0.992687	1.931617	-1.527664
N	0.060943	-1.305713	0.860762
N	-0.413486	0.693504	-0.243376
C	-3.154019	-2.311656	2.072359
C	-4.172179	-2.524796	0.993764
C	-4.031333	-3.526273	2.095595
C	-1.703169	-2.477778	1.754050
C	0.447434	-0.284111	0.205647
C	1.914166	-0.152062	0.022557
C	2.666955	-0.930733	-0.858246
C	2.574287	0.760741	0.818582
C	-0.116303	1.732697	-1.077590
C	-1.284892	2.633366	-1.435213
C	4.046574	-0.794823	-0.901153
C	1.988439	-1.892967	-1.787198
C	-2.546242	2.436477	-0.644499
C	3.948257	0.901127	0.766485
C	4.694340	0.118440	-0.084232
C	-3.542036	1.572709	-1.095230
C	-2.720236	3.081192	0.578860
C	-4.686681	1.356331	-0.339678
C	-3.864385	2.868730	1.333798
C	-4.850241	2.004035	0.876678
H	-3.378850	-1.542342	2.803990
H	-3.818278	-2.799393	0.007243
H	-5.045488	-1.884949	0.991743
H	-3.580084	-4.482663	1.860233
H	-4.804750	-3.575024	2.851050
H	-1.537232	-3.371467	1.142570
H	-1.109530	-2.578731	2.667686
H	-1.374114	0.597212	0.060053
H	-1.472834	2.476674	-2.501313
H	-0.923882	3.659469	-1.338480
H	4.643026	-1.391751	-1.575725
H	5.770197	0.224640	-0.120164
H	-3.419374	1.062609	-2.043677
H	-1.952357	3.753910	0.943056
H	-5.452619	0.683960	-0.704553
H	-3.986402	3.378988	2.280819
H	-5.742891	1.838089	1.466095

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	1.332405
F2	C21	1.335204
F3	C21	1.337060
F4	C21	1.339936
F5	C23	1.330369
O6	N8	1.364074
O6	C13	1.425158
O7	C18	1.213258
N8	C14	1.273665
N9	C18	1.365340
N9	C14	1.377874
N9	H37	1.012002
C10	C13	1.494618
C10	H30	1.085208
C10	C12	1.498504
C10	C11	1.498481
C11	H31	1.083454
C11	H32	1.082625
C11	C12	1.495602
C12	H33	1.083376
C12	H34	1.082249
C13	H35	1.095501
C13	H36	1.094226
C14	C15	1.484002
C15	C16	1.396006
C15	C17	1.379357
C16	C20	1.386961
C16	C21	1.499743
C17	C23	1.382106
C18	C19	1.518124
C19	H39	1.092050
C19	H38	1.093821
C19	C22	1.501665
C20	C24	1.386005
C20	H40	1.080336
C22	C26	1.393750
C22	C25	1.393147
C23	C24	1.375848
C24	H41	1.081683
C25	H42	1.083882
C25	C27	1.388485
C26	H43	1.083894
C26	C28	1.387137
C27	H44	1.082533
C27	C29	1.387730
C28	H45	1.082636
C28	C29	1.388729
C29	H46	1.082485

Solvation input


CPCM Dielectric	-0.02922617Eh
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	-1531.67236120	Eh
Nuclear Repulsion	2920.94260092	Eh
Electronic Energy	-4452.61496212	Eh
One Electron Energy	-7912.05557296	Eh
Two Electron Energy	3459.44061084	Eh
Potential Energy	-3057.45807094	Eh
Kinetic Energy	1525.78570974	Eh
Virial Ratio	2.00385811
Dispersion correction	-0.023721081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.78106	44.41912	-1.36195
y	-0.36458	0.26314	-0.10144
z	11.38536	-10.86236	0.52301
μ [Debye]			3.71722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6723612	Eh
Final Single Point Energy	-1531.69608229
CPCM Dielectric	-0.02922617	Eh
Nuclear Repulsion	2920.94260092	Eh
Dispersion correction	-0.023721081	Eh

Report data

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