cyflufenamid_CONF405_water

Title:	cyflufenamid_CONF405_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402128
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_CONF405_water
F	2.118447	0.905913	2.199431
F	0.594147	-2.865029	-1.230038
F	-0.597606	-1.104968	-1.538864
F	0.884398	-1.667087	-2.987756
F	4.462084	1.436188	1.039430
O	-1.064647	-1.860615	2.394634
O	-0.095501	1.813221	-0.469474
N	0.094808	-1.684854	1.695107
N	-0.882792	0.363619	1.093623
C	-1.392965	-4.252205	2.019748
C	-0.277898	-4.940303	1.293054
C	-0.995642	-5.647712	2.398163
C	-1.105907	-3.152577	2.995101
C	0.127375	-0.576360	1.068025
C	1.388224	-0.305847	0.331564
C	1.661200	-0.786538	-0.950329
C	2.356408	0.433667	0.976300
C	-0.953938	1.494283	0.326568
C	-2.188561	2.332395	0.578290
C	2.882058	-0.517259	-1.549302
C	0.637418	-1.604394	-1.678421
C	-2.501229	3.211846	-0.595450
C	3.570540	0.707579	0.373376
C	3.843109	0.234045	-0.888818
C	-1.817356	4.408734	-0.789598
C	-3.440744	2.814244	-1.541201
C	-2.058202	5.185986	-1.913228
C	-3.687491	3.592130	-2.664851
C	-2.990937	4.776789	-2.857441
H	-2.331256	-4.152257	1.484119
H	0.734510	-4.606306	1.480345
H	-0.461070	-5.263513	0.276669
H	-0.471009	-5.786910	3.335930
H	-1.671563	-6.453478	2.144308
H	-0.173346	-3.343590	3.535385
H	-1.907356	-3.076538	3.731467
H	-1.674466	0.160812	1.689986
H	-1.986221	2.931929	1.472050
H	-3.036254	1.690328	0.824014
H	3.109784	-0.883399	-2.539664
H	4.794699	0.448767	-1.355918
H	-1.089752	4.735979	-0.056732
H	-3.981980	1.886290	-1.400624
H	-1.514476	6.111137	-2.053151
H	-4.420851	3.269249	-3.392381
H	-3.176921	5.381795	-3.735191

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	1.332551
F2	C21	1.338701
F3	C21	1.339473
F4	C21	1.333899
F5	C23	1.330169
O6	C13	1.425282
O6	N8	1.365491
O7	C18	1.213391
N8	C14	1.273990
N9	C14	1.380092
N9	C18	1.368151
N9	H37	1.011695
C10	C13	1.497631
C10	C12	1.499501
C10	H30	1.085024
C10	C11	1.498312
C11	H32	1.082153
C11	H31	1.082406
C11	C12	1.495610
C12	H34	1.081929
C12	H33	1.083523
C13	H36	1.091026
C13	H35	1.094561
C14	C15	1.485023
C15	C16	1.396005
C15	C17	1.378385
C16	C20	1.386281
C16	C21	1.499045
C17	C23	1.382990
C18	C19	1.513304
C19	H38	1.095075
C19	C22	1.499620
C19	H39	1.091427
C20	C24	1.387197
C20	H40	1.080155
C22	C26	1.391122
C22	C25	1.392091
C23	C24	1.375377
C24	H41	1.081578
C25	C27	1.387325
C25	H42	1.083323
C26	C28	1.388733
C26	H43	1.083419
C27	H44	1.082183
C27	C29	1.388875
C28	H45	1.082298
C28	C29	1.387694
C29	H46	1.082159

Solvation input


CPCM Dielectric	-0.04058123Eh
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	-1531.65962280	Eh
Nuclear Repulsion	2896.43284652	Eh
Electronic Energy	-4428.09246931	Eh
One Electron Energy	-7863.93626793	Eh
Two Electron Energy	3435.84379862	Eh
Potential Energy	-3057.45370156	Eh
Kinetic Energy	1525.79407876	Eh
Virial Ratio	2.00384426
Dispersion correction	-0.022531912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.25878	24.28978	-0.96900
y	-3.47829	3.14129	-0.33700
z	7.73819	-6.97416	0.76403
μ [Debye]			3.25139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6596228	Eh
Final Single Point Energy	-1531.68215471
CPCM Dielectric	-0.04058123	Eh
Nuclear Repulsion	2896.43284652	Eh
Dispersion correction	-0.022531912	Eh

Report data

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