cyflufenamid_CONF266_octanol

Title:	cyflufenamid_CONF266_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402307
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_CONF266_octanol
F	1.633008	1.425207	1.760497
F	1.038816	-1.358369	-2.397093
F	2.995331	-2.180381	-2.729592
F	1.734130	-3.009322	-1.206909
F	4.285187	1.792180	1.863063
O	-1.378280	-1.498824	0.776016
O	0.965324	1.891861	-1.529925
N	-0.017035	-1.424272	0.720666
N	-0.477340	0.602088	-0.341392
C	-3.280575	-2.638615	1.559514
C	-4.110615	-3.015498	0.370679
C	-4.037260	-3.931066	1.551338
C	-1.790286	-2.682016	1.455329
C	0.380647	-0.365049	0.136682
C	1.851690	-0.177976	0.067863
C	2.690899	-0.891476	-0.789443
C	2.419513	0.722947	0.946059
C	-0.160702	1.661874	-1.143898
C	-1.345139	2.511192	-1.564488
C	4.063682	-0.695849	-0.738907
C	2.114735	-1.861567	-1.778829
C	-2.478490	2.571966	-0.578783
C	3.787304	0.915764	0.993828
C	4.616832	0.206179	0.156004
C	-2.421393	3.456061	0.496702
C	-3.583395	1.732456	-0.699380
C	-3.446228	3.501335	1.429276
C	-4.607892	1.771343	0.238023
C	-4.542456	2.657414	1.303081
H	-3.672466	-1.853653	2.198319
H	-3.595106	-3.311204	-0.535333
H	-5.029513	-2.468553	0.201607
H	-3.472787	-4.850102	1.449257
H	-4.903251	-4.012486	2.195306
H	-1.463457	-3.565785	0.896649
H	-1.328583	-2.718746	2.446846
H	-1.450934	0.475493	-0.095050
H	-1.693625	2.103970	-2.518972
H	-0.959903	3.509361	-1.775123
H	4.727139	-1.238167	-1.396751
H	5.687037	0.358847	0.196358
H	-1.568204	4.116150	0.602409
H	-3.644468	1.041646	-1.532772
H	-3.390513	4.197918	2.256168
H	-5.458871	1.110750	0.131214
H	-5.342263	2.692772	2.031698

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	1.332317
F2	C21	1.339052
F3	C21	1.334557
F4	C21	1.337645
F5	C23	1.331000
O6	N8	1.364408
O6	C13	1.425187
O7	C18	1.212372
N8	C14	1.273241
N9	C18	1.366536
N9	C14	1.378423
N9	H37	1.012223
C10	H30	1.085272
C10	C13	1.494557
C10	C12	1.497688
C10	C11	1.498111
C11	H31	1.083536
C11	H32	1.082639
C11	C12	1.495861
C12	H33	1.083364
C12	H34	1.082250
C13	H35	1.095440
C13	H36	1.094360
C14	C15	1.484486
C15	C16	1.395825
C15	C17	1.380331
C16	C20	1.387572
C16	C21	1.500642
C17	C23	1.382141
C18	C19	1.516947
C19	H39	1.090466
C19	C22	1.503261
C19	H38	1.094674
C20	C24	1.385819
C20	H40	1.080298
C22	C25	1.393396
C22	C26	1.392888
C23	C24	1.376073
C24	H41	1.081792
C25	C27	1.386373
C25	H42	1.083892
C26	H43	1.084200
C26	C28	1.389183
C27	H44	1.082628
C27	C29	1.389188
C28	H45	1.082569
C28	C29	1.386994
C29	H46	1.082508

Solvation input


CPCM Dielectric	-0.02924626Eh
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	-1531.67229105	Eh
Nuclear Repulsion	2909.53559691	Eh
Electronic Energy	-4441.20788796	Eh
One Electron Energy	-7889.20117418	Eh
Two Electron Energy	3447.99328622	Eh
Potential Energy	-3057.45464036	Eh
Kinetic Energy	1525.78234931	Eh
Virial Ratio	2.00386028
Dispersion correction	-0.023065763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.27213	43.91218	-1.35995
y	-0.84524	0.75984	-0.08539
z	9.12446	-8.68350	0.44096
μ [Debye]			3.64036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67229105	Eh
Final Single Point Energy	-1531.69535681
CPCM Dielectric	-0.02924626	Eh
Nuclear Repulsion	2909.53559691	Eh
Dispersion correction	-0.023065763	Eh

Report data

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