cyflufenamid_CONF367_water

Title:	cyflufenamid_CONF367_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402142
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_CONF367_water
F	2.440480	0.890567	2.182734
F	0.566274	-2.696167	-1.272693
F	-0.543683	-0.869025	-1.481035
F	0.843265	-1.465126	-3.008721
F	4.746166	1.369284	0.909363
O	-0.768621	-1.859439	2.461845
O	0.153489	2.042472	-0.123000
N	0.352446	-1.652882	1.710046
N	-0.667264	0.402076	1.220658
C	-1.107824	-4.199661	1.881796
C	-1.862429	-5.436071	2.265006
C	-2.528331	-4.377769	1.441563
C	-0.794509	-3.199204	2.950174
C	0.353980	-0.520080	1.126065
C	1.571005	-0.235903	0.323638
C	1.750203	-0.676569	-0.988879
C	2.598915	0.450118	0.935424
C	-0.749356	1.592439	0.554110
C	-2.057631	2.325382	0.737105
C	2.944137	-0.425070	-1.649304
C	0.656469	-1.427472	-1.688892
C	-2.487611	2.982592	-0.544247
C	3.786449	0.701613	0.273430
C	3.967807	0.265683	-1.019351
C	-2.478192	4.365126	-0.684710
C	-2.890248	2.197633	-1.623508
C	-2.870241	4.956989	-1.879962
C	-3.276531	2.784812	-2.818514
C	-3.268021	4.168798	-2.949782
H	-0.346285	-4.322755	1.119025
H	-2.168902	-5.545984	3.298629
H	-1.585040	-6.365059	1.783746
H	-3.286322	-3.767291	1.918302
H	-2.715019	-4.583369	0.395636
H	0.156367	-3.425841	3.440268
H	-1.573744	-3.199036	3.714419
H	-1.479437	0.114489	1.750635
H	-1.900059	3.076222	1.516713
H	-2.835285	1.652838	1.104338
H	3.100719	-0.760318	-2.664301
H	4.898999	0.464658	-1.532979
H	-2.165186	4.985996	0.146055
H	-2.900941	1.117637	-1.527856
H	-2.862317	6.035258	-1.973968
H	-3.586325	2.163128	-3.648546
H	-3.572670	4.628536	-3.881054

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	1.332246
F2	C21	1.338261
F3	C21	1.339937
F4	C21	1.333514
F5	C23	1.330884
O6	C13	1.426221
O6	N8	1.365525
O7	C18	1.214964
N8	C14	1.274471
N9	C18	1.366744
N9	C14	1.379224
N9	H37	1.011537
C10	C13	1.496834
C10	C11	1.498329
C10	C12	1.497788
C10	H30	1.084856
C11	H32	1.082393
C11	H31	1.083690
C11	C12	1.497160
C12	H34	1.082168
C12	H33	1.083750
C13	H35	1.093491
C13	H36	1.091457
C14	C15	1.485192
C15	C17	1.378951
C15	C16	1.396066
C16	C20	1.387405
C16	C21	1.500043
C17	C23	1.382651
C18	C19	1.510720
C19	H38	1.093791
C19	C22	1.502887
C19	H39	1.091751
C20	C24	1.386319
C20	H40	1.080337
C22	C26	1.393945
C22	C25	1.389683
C23	C24	1.376302
C24	H41	1.081907
C25	H42	1.083339
C25	C27	1.390191
C26	C28	1.386374
C26	H43	1.084276
C27	C29	1.387079
C27	H44	1.082388
C28	H45	1.082320
C28	C29	1.390223
C29	H46	1.082330

Solvation input


CPCM Dielectric	-0.04063678Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.65997573	Eh
Nuclear Repulsion	2900.76172231	Eh
Electronic Energy	-4432.42169804	Eh
One Electron Energy	-7872.26596298	Eh
Two Electron Energy	3439.84426494	Eh
Potential Energy	-3057.43915566	Eh
Kinetic Energy	1525.77917993	Eh
Virial Ratio	2.00385429
Dispersion correction	-0.022555700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.99854	29.87740	-1.12114
y	-4.70594	4.13294	-0.57301
z	7.38686	-6.89512	0.49173
μ [Debye]			3.43575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65997573	Eh
Final Single Point Energy	-1531.68253143
CPCM Dielectric	-0.04063678	Eh
Nuclear Repulsion	2900.76172231	Eh
Dispersion correction	-0.022555700	Eh

Report data

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