cyflufenamid_CONF423_water

Title:	cyflufenamid_CONF423_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402123
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_CONF423_water
F	1.581353	0.261407	2.383683
F	-0.178699	-0.597684	-2.312407
F	1.614653	-1.051811	-3.405266
F	0.816624	-2.477676	-2.015492
F	4.042434	1.169729	1.876442
O	-1.276219	-2.610924	1.316849
O	-0.185096	1.795759	-0.158549
N	-0.033147	-2.179395	0.951683
N	-1.139699	-0.159589	0.503637
C	-0.475091	-4.123897	3.051941
C	-1.153074	-3.744991	4.331674
C	-0.925547	-5.187928	4.005181
C	-1.213093	-3.965501	1.759396
C	-0.023719	-0.967034	0.560730
C	1.312097	-0.448192	0.169429
C	1.845865	-0.556422	-1.117031
C	2.079292	0.133806	1.154736
C	-1.178692	1.146596	0.097456
C	-2.575151	1.719667	0.026433
C	3.122091	-0.082755	-1.381051
C	1.029206	-1.172149	-2.214040
C	-2.630219	2.948556	-0.830810
C	3.350595	0.608410	0.888000
C	3.880178	0.502558	-0.377428
C	-2.765961	4.211622	-0.267188
C	-2.521127	2.836839	-2.215325
C	-2.799994	5.345322	-1.070292
C	-2.552833	3.965841	-3.019570
C	-2.692559	5.225221	-2.448015
H	0.594302	-3.951502	3.002175
H	-2.166656	-3.366438	4.274779
H	-0.551845	-3.294706	5.110848
H	-1.783490	-5.788959	3.728089
H	-0.164558	-5.726760	4.554900
H	-2.256633	-4.263693	1.874083
H	-0.771712	-4.585828	0.974188
H	-2.025234	-0.601380	0.715531
H	-2.886301	1.949132	1.050512
H	-3.268005	0.957626	-0.338370
H	3.551286	-0.156881	-2.369693
H	4.874881	0.874479	-0.583489
H	-2.848050	4.311332	0.808383
H	-2.407835	1.857408	-2.666481
H	-2.908972	6.322177	-0.617267
H	-2.468029	3.864339	-4.093646
H	-2.718486	6.106829	-3.075072

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	1.332117
F2	C21	1.341164
F3	C21	1.332760
F4	C21	1.337540
F5	C23	1.330691
O6	C13	1.426433
O6	N8	1.365574
O7	C18	1.214160
N8	C14	1.273873
N9	H37	1.012053
N9	C18	1.368438
N9	C14	1.378636
C10	C12	1.497912
C10	H30	1.084342
C10	C11	1.496979
C10	C13	1.496800
C11	C12	1.496808
C11	H31	1.083461
C11	H32	1.082287
C12	H34	1.082421
C12	H33	1.083552
C13	H35	1.091351
C13	H36	1.093698
C14	C15	1.485503
C15	C16	1.396997
C15	C17	1.377730
C16	C20	1.386658
C16	C21	1.499827
C17	C23	1.382971
C18	C19	1.511143
C19	H39	1.092627
C19	C22	1.499355
C19	H38	1.094626
C20	H40	1.080331
C20	C24	1.387280
C22	C25	1.389759
C22	C26	1.393292
C23	C24	1.375853
C24	H41	1.081767
C25	C27	1.389752
C25	H42	1.083298
C26	H43	1.084279
C26	C28	1.386528
C27	H44	1.082291
C27	C29	1.387115
C28	H45	1.082189
C28	C29	1.390049
C29	H46	1.082176

Solvation input


CPCM Dielectric	-0.04107780Eh
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	-1531.65951379	Eh
Nuclear Repulsion	2873.62672429	Eh
Electronic Energy	-4405.28623808	Eh
One Electron Energy	-7818.08679438	Eh
Two Electron Energy	3412.80055630	Eh
Potential Energy	-3057.45035128	Eh
Kinetic Energy	1525.79083748	Eh
Virial Ratio	2.00384632
Dispersion correction	-0.021926265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.46737	25.38229	-1.08508
y	-2.63282	1.94557	-0.68724
z	14.86629	-14.64343	0.22286
μ [Debye]			3.31348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65951379	Eh
Final Single Point Energy	-1531.68144006
CPCM Dielectric	-0.0410778	Eh
Nuclear Repulsion	2873.62672429	Eh
Dispersion correction	-0.021926265	Eh

Report data

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